___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.12.0.13111M |___|_| User: askhl@g098.dcsc.fysik.dtu.dk Date: Tue Sep 1 22:51:29 2015 Arch: x86_64 Pid: 34878 gpaw: /home/niflheim/askhl/src/gpaw/gpaw _gpaw: /home/niflheim/askhl/src/gpaw/build/bin.linux-x86_64-sl230s-2.6/gpaw-python ase: /home/niflheim/askhl/src/ase/ase (version 3.10.0) numpy: /home/opt/el6/sl230s/numpy-1.7.1-sl230s-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1) scipy: /home/opt/el6/sl230s/scipy-0.12.0-sl230s-gfortran-netlib-1/lib64/python2.6/site-packages/scipy (version 0.12.0) units: Angstrom and eV cores: 16 Memory estimate --------------- Process memory now: 51.41 MiB Calculator 288.76 MiB Density 22.36 MiB Arrays 13.71 MiB Localized functions 3.38 MiB Mixer 5.27 MiB Hamiltonian 19.47 MiB Arrays 8.96 MiB XC 0.00 MiB Poisson 10.24 MiB vbar 0.27 MiB Wavefunctions 246.92 MiB Arrays psit_nG 81.21 MiB Eigensolver 83.85 MiB Projections 0.07 MiB Projectors 0.40 MiB Overlap op 81.39 MiB Positions: 0 H 8.3633 9.7118 8.2256 1 C 9.4321 9.7118 8.2560 2 C 10.6841 9.7118 8.2771 3 C 12.0469 9.7118 8.2794 4 C 13.2917 9.7118 8.2756 5 C 14.6652 9.7118 8.2756 6 C 15.9100 9.7118 8.2794 7 C 17.2727 9.7118 8.2771 8 C 18.5248 9.7118 8.2560 9 H 19.5935 9.7118 8.2256 10 C 6.1114 12.2181 5.1645 11 C 6.7980 13.4311 5.1794 12 C 8.2076 13.4426 5.1399 13 C 8.9432 12.2340 5.0970 14 C 10.3970 12.2185 5.0617 15 C 11.1352 13.4302 5.0814 16 C 12.5165 13.4266 5.0675 17 C 13.2531 12.2100 5.0446 18 C 14.7037 12.2100 5.0446 19 C 15.4403 13.4266 5.0675 20 C 16.8216 13.4302 5.0814 21 C 17.5598 12.2185 5.0617 22 C 19.0137 12.2340 5.0970 23 C 19.7492 13.4426 5.1399 24 C 21.1589 13.4311 5.1794 25 C 21.8454 12.2181 5.1645 26 C 6.1137 9.7118 5.0795 27 C 6.8035 10.9571 5.1063 28 C 8.2470 10.9639 5.0641 29 C 8.9582 9.7118 5.0363 30 C 10.3921 9.7118 5.0125 31 C 11.1036 10.9630 5.0330 32 C 12.5427 10.9622 5.0106 33 C 13.2612 9.7118 5.0039 34 C 14.6956 9.7118 5.0039 35 C 15.4141 10.9622 5.0106 36 C 16.8533 10.9630 5.0330 37 C 17.5648 9.7118 5.0125 38 C 18.9986 9.7118 5.0363 39 C 19.7098 10.9639 5.0641 40 C 21.1533 10.9571 5.1063 41 C 21.8431 9.7118 5.0795 42 C 6.1114 7.2055 5.1645 43 C 6.8035 8.4665 5.1063 44 C 8.2470 8.4598 5.0641 45 C 8.9432 7.1896 5.0970 46 C 10.3970 7.2052 5.0617 47 C 11.1036 8.4606 5.0330 48 C 12.5427 8.4614 5.0106 49 C 13.2531 7.2136 5.0446 50 C 14.7037 7.2136 5.0446 51 C 15.4141 8.4614 5.0106 52 C 16.8533 8.4606 5.0330 53 C 17.5598 7.2052 5.0617 54 C 19.0137 7.1896 5.0970 55 C 19.7098 8.4598 5.0641 56 C 21.1533 8.4665 5.1063 57 C 21.8454 7.2055 5.1645 58 C 6.7980 5.9926 5.1794 59 C 8.2076 5.9811 5.1399 60 C 11.1352 5.9934 5.0814 61 C 12.5165 5.9970 5.0675 62 C 15.4403 5.9970 5.0675 63 C 16.8216 5.9934 5.0814 64 C 19.7492 5.9811 5.1399 65 C 21.1589 5.9926 5.1794 66 H 6.2601 14.3932 5.2121 67 H 8.7119 14.4212 5.1519 68 H 10.6260 14.4019 5.0952 69 H 13.0295 14.3944 5.0850 70 H 14.9273 14.3944 5.0850 71 H 17.3309 14.4019 5.0952 72 H 19.2449 14.4212 5.1519 73 H 21.6967 14.3932 5.2121 74 H 21.6967 5.0304 5.2121 75 H 19.2449 5.0024 5.1519 76 H 17.3309 5.0218 5.0952 77 H 14.9273 5.0292 5.0850 78 H 13.0295 5.0292 5.0850 79 H 10.6260 5.0218 5.0952 80 H 8.7119 5.0024 5.1519 81 H 6.2601 5.0304 5.2121 82 H 5.0177 7.2495 5.1978 83 H 5.0099 9.7118 5.0836 84 H 5.0177 12.1741 5.1978 85 H 22.9391 12.1741 5.1978 86 H 22.9469 9.7118 5.0836 87 H 22.9391 7.2495 5.1978 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 22:51:51 +1.55 -791.241251 0 19 iter: 2 22:51:58 +0.52 -974.459870 22 iter: 3 22:52:06 -0.59 -979.436729 3 iter: 4 22:52:22 -0.16 -0.72 -938.549050 125 15 iter: 5 22:52:38 +0.05 -0.95 -926.536413 135 15 iter: 6 22:52:55 -0.61 -1.46 -934.256476 33 14 iter: 7 22:53:11 -1.67 -2.03 -934.718389 5 11 iter: 8 22:53:26 -2.33 -2.29 -934.758571 14 5 iter: 9 22:53:41 -2.68 -2.52 -934.737171 3 5 iter: 10 22:53:55 -3.32 -2.98 -934.743762 4 4 iter: 11 22:54:10 -3.99 -3.23 -934.744113 2 3 iter: 12 22:54:25 -4.42 -3.42 -934.748186 3 3 iter: 13 22:54:40 -4.80 -3.78 -934.749028 2 2 iter: 14 22:54:54 -5.19 -4.03 -934.749313 2 2 iter: 15 22:55:09 -5.53 -4.34 -934.748946 2 2 iter: 16 22:55:23 -5.82 -4.56 -934.748874 2 2 iter: 17 22:55:38 -6.12 -4.81 -934.749473 1 1 iter: 18 22:55:52 -6.39 -4.98 -934.749304 1 1 iter: 19 22:56:07 -6.66 -5.22 -934.749001 1 1 iter: 20 22:56:21 -6.90 -5.44 -934.748513 1 1 iter: 21 22:56:36 -7.12 -5.56 -934.748692 1 1 iter: 22 22:56:50 -7.35 -5.85 -934.748665 1 1 iter: 23 22:57:05 -7.56 -6.13 -934.748664 1 1 ------------------------------------ Converged After 23 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +629.712834 Potential: -689.658103 External: +0.000000 XC: -881.737583 Entropy (-ST): -0.000454 Local: +6.934414 ------------------------- Free Energy: -934.748891 Zero Kelvin: -934.748664 Fermi Level: -3.15868 Band Eigenvalues Occupancy 0 -21.88257 2.00000 1 -21.63735 2.00000 2 -21.24843 2.00000 3 -21.06882 2.00000 4 -20.82206 2.00000 5 -20.74722 2.00000 6 -20.45012 2.00000 7 -20.03483 2.00000 8 -19.99349 2.00000 9 -19.77770 2.00000 10 -19.56652 2.00000 11 -19.54069 2.00000 12 -19.18354 2.00000 13 -19.15785 2.00000 14 -19.15066 2.00000 15 -19.00790 2.00000 16 -18.81824 2.00000 17 -18.41090 2.00000 18 -18.24317 2.00000 19 -18.15927 2.00000 20 -18.08534 2.00000 21 -17.91345 2.00000 22 -17.84927 2.00000 23 -17.65826 2.00000 24 -17.47738 2.00000 25 -17.44894 2.00000 26 -17.35989 2.00000 27 -17.32987 2.00000 28 -17.26700 2.00000 29 -16.65471 2.00000 30 -16.60456 2.00000 31 -15.82895 2.00000 32 -15.78877 2.00000 33 -15.72138 2.00000 34 -15.37933 2.00000 35 -15.32329 2.00000 36 -15.10388 2.00000 37 -15.04213 2.00000 38 -15.03752 2.00000 39 -14.87920 2.00000 40 -14.79587 2.00000 41 -14.54284 2.00000 42 -14.27320 2.00000 43 -14.20960 2.00000 44 -14.18069 2.00000 45 -13.56721 2.00000 46 -13.55552 2.00000 47 -13.40515 2.00000 48 -13.33225 2.00000 49 -13.01569 2.00000 50 -12.98774 2.00000 51 -12.90384 2.00000 52 -12.69734 2.00000 53 -12.51513 2.00000 54 -12.32049 2.00000 55 -12.26708 2.00000 56 -12.13324 2.00000 57 -12.03173 2.00000 58 -11.83091 2.00000 59 -11.75927 2.00000 60 -11.65619 2.00000 61 -11.60703 2.00000 62 -11.48598 2.00000 63 -11.22495 2.00000 64 -11.06693 2.00000 65 -11.05158 2.00000 66 -10.93305 2.00000 67 -10.88881 2.00000 68 -10.64909 2.00000 69 -10.49855 2.00000 70 -10.42331 2.00000 71 -10.35489 2.00000 72 -10.33668 2.00000 73 -10.26839 2.00000 74 -10.07814 2.00000 75 -9.99605 2.00000 76 -9.85149 2.00000 77 -9.77416 2.00000 78 -9.77333 2.00000 79 -9.76767 2.00000 80 -9.57880 2.00000 81 -9.54632 2.00000 82 -9.40317 2.00000 83 -9.36489 2.00000 84 -9.33231 2.00000 85 -9.31523 2.00000 86 -9.27491 2.00000 87 -9.16514 2.00000 88 -9.12354 2.00000 89 -9.11315 2.00000 90 -8.99199 2.00000 91 -8.89140 2.00000 92 -8.82742 2.00000 93 -8.75758 2.00000 94 -8.75224 2.00000 95 -8.71548 2.00000 96 -8.63274 2.00000 97 -8.54135 2.00000 98 -8.53374 2.00000 99 -8.49638 2.00000 100 -8.37343 2.00000 101 -8.35129 2.00000 102 -8.11068 2.00000 103 -8.02975 2.00000 104 -7.94395 2.00000 105 -7.89588 2.00000 106 -7.89088 2.00000 107 -7.78836 2.00000 108 -7.76118 2.00000 109 -7.75868 2.00000 110 -7.71565 2.00000 111 -7.69003 2.00000 112 -7.59132 2.00000 113 -7.58644 2.00000 114 -7.30939 2.00000 115 -7.10121 2.00000 116 -7.05538 2.00000 117 -7.03766 2.00000 118 -7.01471 2.00000 119 -6.99609 2.00000 120 -6.70177 2.00000 121 -6.68950 2.00000 122 -6.55931 2.00000 123 -6.44711 2.00000 124 -6.40908 2.00000 125 -6.16293 2.00000 126 -6.10675 2.00000 127 -5.79848 2.00000 128 -5.70597 2.00000 129 -5.67227 2.00000 130 -5.56178 2.00000 131 -5.50339 2.00000 132 -5.36629 2.00000 133 -5.22027 2.00000 134 -5.18558 2.00000 135 -4.99276 2.00000 136 -4.80678 2.00000 137 -4.37504 2.00000 138 -4.36953 2.00000 139 -3.22359 1.99697 140 -3.09376 0.00303 141 -2.19208 0.00000 142 -2.19195 0.00000 143 -1.93267 0.00000 144 -1.86135 0.00000 145 -1.31645 0.00000 146 -1.19513 0.00000 147 -1.12194 0.00000 148 -0.99794 0.00000 149 -0.94909 0.00000 150 -0.68068 0.00000 151 -0.59713 0.00000 152 -0.32531 0.00000 153 -0.27987 0.00000 Dipole Moment: [ 1.08897021e-06 1.74031123e-06 -7.06921709e-02] Forces in eV/Ang: 0 H -0.14816 0.00000 -0.01231 1 C 2.37243 0.00000 0.10118 2 C -1.71383 0.00000 -0.04366 3 C 0.02945 0.00000 0.00841 4 C 0.80918 0.00000 0.00569 5 C -0.80918 0.00000 0.00569 6 C -0.02945 0.00000 0.00841 7 C 1.71383 0.00000 -0.04366 8 C -2.37243 0.00000 0.10118 9 H 0.14816 0.00000 -0.01231 10 C -0.12694 -0.33976 -0.03389 11 C -0.01546 -0.09114 -0.03885 12 C -0.16622 0.07450 0.03621 13 C -0.04847 -0.41431 -0.15088 14 C 0.02663 -0.09293 0.12316 15 C 0.02250 -0.04872 -0.06604 16 C 0.05933 -0.05402 0.04828 17 C 0.01104 -0.10133 -0.05237 18 C -0.01104 -0.10133 -0.05237 19 C -0.05933 -0.05402 0.04828 20 C -0.02250 -0.04872 -0.06604 21 C -0.02663 -0.09293 0.12316 22 C 0.04847 -0.41431 -0.15088 23 C 0.16622 0.07450 0.03621 24 C 0.01546 -0.09114 -0.03885 25 C 0.12694 -0.33976 -0.03389 26 C -0.03281 0.00000 0.21825 27 C -0.08882 0.04226 -0.12439 28 C 0.01238 0.14073 0.18333 29 C 0.06853 0.00000 -0.09456 30 C 0.02674 0.00000 0.08510 31 C -0.03126 0.06764 -0.16597 32 C 0.06941 0.01050 0.16098 33 C 0.08353 0.00000 -0.11765 34 C -0.08353 0.00000 -0.11765 35 C -0.06941 0.01050 0.16098 36 C 0.03126 0.06764 -0.16597 37 C -0.02674 0.00000 0.08510 38 C -0.06853 0.00000 -0.09456 39 C -0.01238 0.14073 0.18333 40 C 0.08882 0.04226 -0.12439 41 C 0.03281 0.00000 0.21825 42 C -0.12694 0.33976 -0.03389 43 C -0.08882 -0.04226 -0.12439 44 C 0.01238 -0.14073 0.18333 45 C -0.04847 0.41431 -0.15088 46 C 0.02663 0.09293 0.12316 47 C -0.03126 -0.06764 -0.16597 48 C 0.06941 -0.01050 0.16098 49 C 0.01104 0.10133 -0.05237 50 C -0.01104 0.10133 -0.05237 51 C -0.06941 -0.01050 0.16098 52 C 0.03126 -0.06764 -0.16597 53 C -0.02663 0.09293 0.12316 54 C 0.04847 0.41431 -0.15088 55 C -0.01238 -0.14073 0.18333 56 C 0.08882 -0.04226 -0.12439 57 C 0.12694 0.33976 -0.03389 58 C -0.01546 0.09114 -0.03885 59 C -0.16622 -0.07450 0.03621 60 C 0.02250 0.04872 -0.06604 61 C 0.05933 0.05402 0.04828 62 C -0.05933 0.05402 0.04828 63 C -0.02250 0.04872 -0.06604 64 C 0.16622 -0.07450 0.03621 65 C 0.01546 0.09114 -0.03885 66 H 0.02963 -0.27399 0.01853 67 H -0.14696 -0.35891 -0.00149 68 H 0.09813 -0.22787 0.01757 69 H -0.08481 -0.18024 -0.00511 70 H 0.08481 -0.18024 -0.00511 71 H -0.09813 -0.22787 0.01757 72 H 0.14696 -0.35891 -0.00149 73 H -0.02963 -0.27399 0.01853 74 H -0.02963 0.27399 0.01853 75 H 0.14696 0.35891 -0.00149 76 H -0.09813 0.22787 0.01757 77 H 0.08481 0.18024 -0.00511 78 H -0.08481 0.18024 -0.00511 79 H 0.09813 0.22787 0.01757 80 H -0.14696 0.35891 -0.00149 81 H 0.02963 0.27399 0.01853 82 H -0.01437 -0.18238 -0.00061 83 H 0.24895 0.00000 0.02043 84 H -0.01437 0.18238 -0.00061 85 H 0.01437 0.18238 -0.00061 86 H -0.24895 0.00000 0.02043 87 H 0.01437 -0.18238 -0.00061 Positions: 0 H 8.3612 9.7118 8.2254 1 C 9.4659 9.7118 8.2574 2 C 10.6596 9.7118 8.2765 3 C 12.0473 9.7118 8.2796 4 C 13.3032 9.7118 8.2757 5 C 14.6536 9.7118 8.2757 6 C 15.9095 9.7118 8.2796 7 C 17.2972 9.7118 8.2765 8 C 18.4909 9.7118 8.2574 9 H 19.5957 9.7118 8.2254 10 C 6.1096 12.2132 5.1640 11 C 6.7977 13.4298 5.1788 12 C 8.2052 13.4436 5.1404 13 C 8.9425 12.2281 5.0948 14 C 10.3974 12.2171 5.0634 15 C 11.1356 13.4295 5.0804 16 C 12.5173 13.4259 5.0682 17 C 13.2533 12.2086 5.0439 18 C 14.7036 12.2086 5.0439 19 C 15.4395 13.4259 5.0682 20 C 16.8213 13.4295 5.0804 21 C 17.5594 12.2171 5.0634 22 C 19.0144 12.2281 5.0948 23 C 19.7516 13.4436 5.1404 24 C 21.1591 13.4298 5.1788 25 C 21.8473 12.2132 5.1640 26 C 6.1132 9.7118 5.0826 27 C 6.8022 10.9577 5.1045 28 C 8.2472 10.9659 5.0667 29 C 8.9592 9.7118 5.0350 30 C 10.3924 9.7118 5.0137 31 C 11.1031 10.9640 5.0307 32 C 12.5437 10.9624 5.0129 33 C 13.2624 9.7118 5.0023 34 C 14.6944 9.7118 5.0023 35 C 15.4131 10.9624 5.0129 36 C 16.8537 10.9640 5.0307 37 C 17.5644 9.7118 5.0137 38 C 18.9976 9.7118 5.0350 39 C 19.7096 10.9659 5.0667 40 C 21.1546 10.9577 5.1045 41 C 21.8436 9.7118 5.0826 42 C 6.1096 7.2104 5.1640 43 C 6.8022 8.4659 5.1045 44 C 8.2472 8.4578 5.0667 45 C 8.9425 7.1955 5.0948 46 C 10.3974 7.2065 5.0634 47 C 11.1031 8.4597 5.0307 48 C 12.5437 8.4613 5.0129 49 C 13.2533 7.2150 5.0439 50 C 14.7036 7.2150 5.0439 51 C 15.4131 8.4613 5.0129 52 C 16.8537 8.4597 5.0307 53 C 17.5594 7.2065 5.0634 54 C 19.0144 7.1955 5.0948 55 C 19.7096 8.4578 5.0667 56 C 21.1546 8.4659 5.1045 57 C 21.8473 7.2104 5.1640 58 C 6.7977 5.9939 5.1788 59 C 8.2052 5.9800 5.1404 60 C 11.1356 5.9941 5.0804 61 C 12.5173 5.9978 5.0682 62 C 15.4395 5.9978 5.0682 63 C 16.8213 5.9941 5.0804 64 C 19.7516 5.9800 5.1404 65 C 21.1591 5.9939 5.1788 66 H 6.2605 14.3893 5.2124 67 H 8.7098 14.4161 5.1519 68 H 10.6274 14.3986 5.0954 69 H 13.0283 14.3919 5.0849 70 H 14.9285 14.3919 5.0849 71 H 17.3295 14.3986 5.0954 72 H 19.2470 14.4161 5.1519 73 H 21.6963 14.3893 5.2124 74 H 21.6963 5.0343 5.2124 75 H 19.2470 5.0076 5.1519 76 H 17.3295 5.0250 5.0954 77 H 14.9285 5.0318 5.0849 78 H 13.0283 5.0318 5.0849 79 H 10.6274 5.0250 5.0954 80 H 8.7098 5.0076 5.1519 81 H 6.2605 5.0343 5.2124 82 H 5.0175 7.2469 5.1978 83 H 5.0134 9.7118 5.0839 84 H 5.0175 12.1767 5.1978 85 H 22.9394 12.1767 5.1978 86 H 22.9434 9.7118 5.0839 87 H 22.9394 7.2469 5.1978 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 22:57:22 -0.23 -933.008551 6 7 iter: 2 22:57:37 -1.34 -1.97 -934.761464 5 6 iter: 3 22:57:52 -1.75 -2.27 -934.571188 5 5 iter: 4 22:58:07 -2.47 -2.68 -934.691999 3 5 iter: 5 22:58:22 -3.11 -2.87 -934.693821 3 5 iter: 6 22:58:37 -3.75 -3.27 -934.694795 3 4 iter: 7 22:58:52 -4.45 -3.62 -934.695819 2 3 iter: 8 22:59:06 -4.93 -3.83 -934.695629 2 3 iter: 9 22:59:21 -5.50 -4.17 -934.695784 2 2 iter: 10 22:59:36 -5.81 -4.38 -934.695705 2 2 iter: 11 22:59:50 -6.22 -4.84 -934.696020 1 1 iter: 12 23:00:05 -6.59 -4.97 -934.695899 1 2 iter: 13 23:00:19 -7.02 -5.19 -934.695788 1 1 iter: 14 23:00:33 -7.34 -5.41 -934.695774 1 1 iter: 15 23:00:48 -7.67 -5.58 -934.695843 1 1 ------------------------------------ Converged After 15 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +639.534688 Potential: -697.430777 External: +0.000000 XC: -883.739263 Entropy (-ST): -0.000623 Local: +6.939822 ------------------------- Free Energy: -934.696154 Zero Kelvin: -934.695843 Fermi Level: -3.15614 Band Eigenvalues Occupancy 0 -21.88261 2.00000 1 -21.63740 2.00000 2 -21.24937 2.00000 3 -21.06998 2.00000 4 -20.82258 2.00000 5 -20.74505 2.00000 6 -20.45181 2.00000 7 -20.03580 2.00000 8 -19.99966 2.00000 9 -19.76834 2.00000 10 -19.55254 2.00000 11 -19.49697 2.00000 12 -19.16879 2.00000 13 -19.15921 2.00000 14 -19.15431 2.00000 15 -18.99819 2.00000 16 -18.80805 2.00000 17 -18.41473 2.00000 18 -18.35067 2.00000 19 -18.24738 2.00000 20 -18.08664 2.00000 21 -17.90902 2.00000 22 -17.84717 2.00000 23 -17.65984 2.00000 24 -17.47703 2.00000 25 -17.45241 2.00000 26 -17.41266 2.00000 27 -17.34164 2.00000 28 -17.26414 2.00000 29 -16.64865 2.00000 30 -16.61140 2.00000 31 -15.83272 2.00000 32 -15.79411 2.00000 33 -15.69342 2.00000 34 -15.38110 2.00000 35 -15.32243 2.00000 36 -15.10217 2.00000 37 -15.04568 2.00000 38 -15.03826 2.00000 39 -14.87611 2.00000 40 -14.80146 2.00000 41 -14.30224 2.00000 42 -14.25853 2.00000 43 -14.21222 2.00000 44 -14.18136 2.00000 45 -13.57109 2.00000 46 -13.56519 2.00000 47 -13.40168 2.00000 48 -13.19670 2.00000 49 -13.01954 2.00000 50 -13.00090 2.00000 51 -12.90142 2.00000 52 -12.70442 2.00000 53 -12.51069 2.00000 54 -12.33799 2.00000 55 -12.27164 2.00000 56 -11.95090 2.00000 57 -11.87197 2.00000 58 -11.83859 2.00000 59 -11.75619 2.00000 60 -11.66756 2.00000 61 -11.61536 2.00000 62 -11.48833 2.00000 63 -11.22723 2.00000 64 -11.06223 2.00000 65 -11.05568 2.00000 66 -10.92815 2.00000 67 -10.88961 2.00000 68 -10.65489 2.00000 69 -10.50103 2.00000 70 -10.42716 2.00000 71 -10.35837 2.00000 72 -10.33952 2.00000 73 -10.27637 2.00000 74 -10.07499 2.00000 75 -9.99791 2.00000 76 -9.85218 2.00000 77 -9.77410 2.00000 78 -9.76978 2.00000 79 -9.76642 2.00000 80 -9.58275 2.00000 81 -9.54715 2.00000 82 -9.40569 2.00000 83 -9.36526 2.00000 84 -9.32781 2.00000 85 -9.31402 2.00000 86 -9.27024 2.00000 87 -9.16750 2.00000 88 -9.12097 2.00000 89 -9.11548 2.00000 90 -8.99844 2.00000 91 -8.88848 2.00000 92 -8.82626 2.00000 93 -8.76809 2.00000 94 -8.75695 2.00000 95 -8.71865 2.00000 96 -8.63692 2.00000 97 -8.54221 2.00000 98 -8.50336 2.00000 99 -8.46862 2.00000 100 -8.37059 2.00000 101 -8.35234 2.00000 102 -8.11375 2.00000 103 -8.03701 2.00000 104 -7.95327 2.00000 105 -7.89622 2.00000 106 -7.89510 2.00000 107 -7.78811 2.00000 108 -7.77610 2.00000 109 -7.76493 2.00000 110 -7.73016 2.00000 111 -7.70752 2.00000 112 -7.59357 2.00000 113 -7.57247 2.00000 114 -7.29294 2.00000 115 -7.10324 2.00000 116 -7.05716 2.00000 117 -7.03481 2.00000 118 -7.02123 2.00000 119 -7.00469 2.00000 120 -6.70524 2.00000 121 -6.68278 2.00000 122 -6.61787 2.00000 123 -6.55525 2.00000 124 -6.55193 2.00000 125 -6.16240 2.00000 126 -6.11259 2.00000 127 -5.79480 2.00000 128 -5.71564 2.00000 129 -5.66838 2.00000 130 -5.56073 2.00000 131 -5.50172 2.00000 132 -5.37237 2.00000 133 -5.22079 2.00000 134 -5.17954 2.00000 135 -5.01787 2.00000 136 -4.82766 2.00000 137 -4.37263 2.00000 138 -4.36426 2.00000 139 -3.21738 1.99563 140 -3.09491 0.00437 141 -2.07566 0.00000 142 -2.06633 0.00000 143 -1.93166 0.00000 144 -1.84876 0.00000 145 -1.31934 0.00000 146 -1.19475 0.00000 147 -1.10616 0.00000 148 -0.99216 0.00000 149 -0.94628 0.00000 150 -0.67660 0.00000 151 -0.59500 0.00000 152 -0.30676 0.00000 153 -0.27254 0.00000 Dipole Moment: [ 1.07310410e-06 1.73809958e-06 -5.86660953e-02] Forces in eV/Ang: 0 H 1.11788 0.00000 0.02548 1 C -4.14695 0.00000 -0.04120 2 C 4.32699 0.00000 0.03525 3 C 0.29442 0.00000 0.00281 4 C -1.31000 0.00000 0.02205 5 C 1.31000 0.00000 0.02205 6 C -0.29442 0.00000 0.00281 7 C -4.32699 0.00000 0.03525 8 C 4.14695 0.00000 -0.04120 9 H -1.11788 0.00000 0.02548 10 C -0.05021 -0.12735 -0.03995 11 C -0.03582 -0.21342 -0.03251 12 C -0.12187 -0.24618 0.00787 13 C -0.03943 -0.05204 -0.08858 14 C -0.03143 -0.08354 0.06331 15 C 0.07535 -0.11642 -0.04019 16 C -0.02802 -0.11800 0.03000 17 C 0.02519 -0.06827 -0.02834 18 C -0.02519 -0.06827 -0.02834 19 C 0.02802 -0.11800 0.03000 20 C -0.07535 -0.11642 -0.04019 21 C 0.03143 -0.08354 0.06331 22 C 0.03943 -0.05204 -0.08858 23 C 0.12187 -0.24618 0.00787 24 C 0.03582 -0.21342 -0.03251 25 C 0.05021 -0.12735 -0.03995 26 C 0.09097 0.00000 0.16899 27 C -0.05479 -0.04906 -0.07013 28 C -0.01484 -0.06825 0.10870 29 C 0.01188 0.00000 -0.03750 30 C -0.01058 0.00000 0.03027 31 C 0.06124 0.00002 -0.09904 32 C 0.00423 -0.01420 0.09673 33 C 0.01884 0.00000 -0.07656 34 C -0.01884 0.00000 -0.07656 35 C -0.00423 -0.01420 0.09673 36 C -0.06124 0.00002 -0.09904 37 C 0.01058 0.00000 0.03027 38 C -0.01188 0.00000 -0.03750 39 C 0.01484 -0.06825 0.10870 40 C 0.05479 -0.04906 -0.07013 41 C -0.09097 0.00000 0.16899 42 C -0.05021 0.12735 -0.03995 43 C -0.05479 0.04906 -0.07013 44 C -0.01484 0.06825 0.10870 45 C -0.03943 0.05204 -0.08858 46 C -0.03143 0.08354 0.06331 47 C 0.06124 -0.00002 -0.09904 48 C 0.00423 0.01420 0.09673 49 C 0.02519 0.06827 -0.02834 50 C -0.02519 0.06827 -0.02834 51 C -0.00423 0.01420 0.09673 52 C -0.06124 -0.00002 -0.09904 53 C 0.03143 0.08354 0.06331 54 C 0.03943 0.05204 -0.08858 55 C 0.01484 0.06825 0.10870 56 C 0.05479 0.04906 -0.07013 57 C 0.05021 0.12735 -0.03995 58 C -0.03582 0.21342 -0.03251 59 C -0.12187 0.24618 0.00787 60 C 0.07535 0.11642 -0.04019 61 C -0.02802 0.11800 0.03000 62 C 0.02802 0.11800 0.03000 63 C -0.07535 0.11642 -0.04019 64 C 0.12187 0.24618 0.00787 65 C 0.03582 0.21342 -0.03251 66 H -0.01584 -0.20950 0.02010 67 H -0.07855 -0.21011 -0.00048 68 H 0.05599 -0.14923 0.01589 69 H -0.04032 -0.11143 -0.00438 70 H 0.04032 -0.11143 -0.00438 71 H -0.05599 -0.14923 0.01589 72 H 0.07855 -0.21011 -0.00048 73 H 0.01584 -0.20950 0.02010 74 H 0.01584 0.20950 0.02010 75 H 0.07855 0.21011 -0.00048 76 H -0.05599 0.14923 0.01589 77 H 0.04032 0.11143 -0.00438 78 H -0.04032 0.11143 -0.00438 79 H 0.05599 0.14923 0.01589 80 H -0.07855 0.21011 -0.00048 81 H -0.01584 0.20950 0.02010 82 H -0.06875 -0.14452 -0.00173 83 H 0.12908 0.00000 0.02768 84 H -0.06875 0.14452 -0.00173 85 H 0.06875 0.14452 -0.00173 86 H -0.12908 0.00000 0.02768 87 H 0.06875 -0.14452 -0.00173 Positions: 0 H 8.3671 9.7118 8.2256 1 C 9.4486 9.7118 8.2574 2 C 10.6796 9.7118 8.2766 3 C 12.0490 9.7118 8.2796 4 C 13.2979 9.7118 8.2758 5 C 14.6589 9.7118 8.2758 6 C 15.9078 9.7118 8.2796 7 C 17.2772 9.7118 8.2766 8 C 18.5082 9.7118 8.2574 9 H 19.5898 9.7118 8.2256 10 C 6.1090 12.2117 5.1637 11 C 6.7975 13.4284 5.1785 12 C 8.2041 13.4425 5.1405 13 C 8.9421 12.2268 5.0939 14 C 10.3973 12.2164 5.0641 15 C 11.1360 13.4288 5.0800 16 C 12.5173 13.4251 5.0685 17 C 13.2534 12.2080 5.0436 18 C 14.7034 12.2080 5.0436 19 C 15.4395 13.4251 5.0685 20 C 16.8208 13.4288 5.0800 21 C 17.5595 12.2164 5.0641 22 C 19.0147 12.2268 5.0939 23 C 19.7527 13.4425 5.1405 24 C 21.1593 13.4284 5.1785 25 C 21.8479 12.2117 5.1637 26 C 6.1137 9.7118 5.0841 27 C 6.8017 10.9576 5.1038 28 C 8.2472 10.9658 5.0678 29 C 8.9594 9.7118 5.0345 30 C 10.3924 9.7118 5.0140 31 C 11.1034 10.9642 5.0297 32 C 12.5439 10.9623 5.0138 33 C 13.2628 9.7118 5.0015 34 C 14.6941 9.7118 5.0015 35 C 15.4129 10.9623 5.0138 36 C 16.8534 10.9642 5.0297 37 C 17.5644 9.7118 5.0140 38 C 18.9974 9.7118 5.0345 39 C 19.7097 10.9658 5.0678 40 C 21.1551 10.9576 5.1038 41 C 21.8432 9.7118 5.0841 42 C 6.1090 7.2119 5.1637 43 C 6.8017 8.4661 5.1038 44 C 8.2472 8.4578 5.0678 45 C 8.9421 7.1969 5.0939 46 C 10.3973 7.2072 5.0641 47 C 11.1034 8.4595 5.0297 48 C 12.5439 8.4613 5.0138 49 C 13.2534 7.2157 5.0436 50 C 14.7034 7.2157 5.0436 51 C 15.4129 8.4613 5.0138 52 C 16.8534 8.4595 5.0297 53 C 17.5595 7.2072 5.0641 54 C 19.0147 7.1969 5.0939 55 C 19.7097 8.4578 5.0678 56 C 21.1551 8.4661 5.1038 57 C 21.8479 7.2119 5.1637 58 C 6.7975 5.9953 5.1785 59 C 8.2041 5.9812 5.1405 60 C 11.1360 5.9949 5.0800 61 C 12.5173 5.9986 5.0685 62 C 15.4395 5.9986 5.0685 63 C 16.8208 5.9949 5.0800 64 C 19.7527 5.9812 5.1405 65 C 21.1593 5.9953 5.1785 66 H 6.2605 14.3875 5.2125 67 H 8.7090 14.4140 5.1519 68 H 10.6279 14.3972 5.0955 69 H 13.0279 14.3908 5.0849 70 H 14.9290 14.3908 5.0849 71 H 17.3289 14.3972 5.0955 72 H 19.2478 14.4140 5.1519 73 H 21.6963 14.3875 5.2125 74 H 21.6963 5.0362 5.2125 75 H 19.2478 5.0096 5.1519 76 H 17.3289 5.0264 5.0955 77 H 14.9290 5.0328 5.0849 78 H 13.0279 5.0328 5.0849 79 H 10.6279 5.0264 5.0955 80 H 8.7090 5.0096 5.1519 81 H 6.2605 5.0362 5.2125 82 H 5.0170 7.2457 5.1978 83 H 5.0148 9.7118 5.0841 84 H 5.0170 12.1780 5.1978 85 H 22.9398 12.1780 5.1978 86 H 22.9420 9.7118 5.0841 87 H 22.9398 7.2457 5.1978 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:01:05 -0.65 -934.302855 5 7 iter: 2 23:01:20 -1.73 -2.25 -934.868015 4 5 iter: 3 23:01:35 -2.31 -2.55 -934.848661 4 7 iter: 4 23:01:51 -2.99 -2.82 -934.876513 4 6 iter: 5 23:02:06 -3.56 -3.08 -934.880595 3 5 iter: 6 23:02:20 -4.13 -3.40 -934.879809 3 3 iter: 7 23:02:35 -4.80 -3.92 -934.880679 2 3 iter: 8 23:02:50 -5.35 -4.09 -934.881014 2 3 iter: 9 23:03:05 -5.81 -4.36 -934.880852 2 2 iter: 10 23:03:19 -6.16 -4.75 -934.880799 1 2 iter: 11 23:03:34 -6.52 -4.93 -934.880795 1 1 iter: 12 23:03:48 -6.89 -5.23 -934.880897 1 1 iter: 13 23:04:03 -7.22 -5.45 -934.880927 1 1 iter: 14 23:04:17 -7.48 -5.70 -934.880905 1 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +636.566427 Potential: -695.074006 External: +0.000000 XC: -883.312467 Entropy (-ST): -0.000650 Local: +6.939467 ------------------------- Free Energy: -934.881230 Zero Kelvin: -934.880905 Fermi Level: -3.15578 Band Eigenvalues Occupancy 0 -21.88612 2.00000 1 -21.63981 2.00000 2 -21.25378 2.00000 3 -21.07388 2.00000 4 -20.82545 2.00000 5 -20.74886 2.00000 6 -20.45643 2.00000 7 -20.04050 2.00000 8 -20.00393 2.00000 9 -19.77062 2.00000 10 -19.55258 2.00000 11 -19.53266 2.00000 12 -19.17048 2.00000 13 -19.16400 2.00000 14 -19.15787 2.00000 15 -19.00363 2.00000 16 -18.80960 2.00000 17 -18.41899 2.00000 18 -18.25602 2.00000 19 -18.23050 2.00000 20 -18.08974 2.00000 21 -17.90869 2.00000 22 -17.84858 2.00000 23 -17.66247 2.00000 24 -17.47967 2.00000 25 -17.45649 2.00000 26 -17.37879 2.00000 27 -17.34073 2.00000 28 -17.26120 2.00000 29 -16.65174 2.00000 30 -16.61586 2.00000 31 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-5.79620 2.00000 128 -5.70745 2.00000 129 -5.66879 2.00000 130 -5.56135 2.00000 131 -5.50137 2.00000 132 -5.37105 2.00000 133 -5.22340 2.00000 134 -5.17810 2.00000 135 -4.99512 2.00000 136 -4.80713 2.00000 137 -4.37514 2.00000 138 -4.36624 2.00000 139 -3.21651 1.99540 140 -3.09504 0.00460 141 -2.15326 0.00000 142 -2.14972 0.00000 143 -1.93266 0.00000 144 -1.85155 0.00000 145 -1.31928 0.00000 146 -1.19351 0.00000 147 -1.11308 0.00000 148 -0.99044 0.00000 149 -0.94465 0.00000 150 -0.67702 0.00000 151 -0.59413 0.00000 152 -0.31097 0.00000 153 -0.27751 0.00000 Dipole Moment: [ 1.07143870e-06 1.73017430e-06 -6.59619626e-02] Forces in eV/Ang: 0 H 0.32992 0.00000 0.00372 1 C 0.17972 0.00000 0.06094 2 C 0.19891 0.00000 -0.01444 3 C 0.18707 0.00000 0.00448 4 C -0.09049 0.00000 0.01281 5 C 0.09049 0.00000 0.01281 6 C -0.18707 0.00000 0.00448 7 C -0.19891 0.00000 -0.01444 8 C -0.17972 0.00000 0.06094 9 H -0.32992 0.00000 0.00372 10 C -0.05155 -0.08896 -0.04240 11 C -0.04886 -0.22198 -0.02933 12 C -0.09321 -0.26917 0.00018 13 C -0.02948 -0.01285 -0.06631 14 C -0.03065 -0.07128 0.03871 15 C 0.05263 -0.13115 -0.02973 16 C -0.01964 -0.12275 0.02263 17 C 0.02187 -0.06046 -0.01882 18 C -0.02187 -0.06046 -0.01882 19 C 0.01964 -0.12275 0.02263 20 C -0.05263 -0.13115 -0.02973 21 C 0.03065 -0.07128 0.03871 22 C 0.02948 -0.01285 -0.06631 23 C 0.09321 -0.26917 0.00018 24 C 0.04886 -0.22198 -0.02933 25 C 0.05155 -0.08896 -0.04240 26 C 0.09020 0.00000 0.14670 27 C -0.02777 -0.06555 -0.04810 28 C -0.02330 -0.09455 0.08204 29 C 0.00050 0.00000 -0.01347 30 C 0.00160 0.00000 0.00607 31 C 0.05210 -0.02435 -0.07441 32 C 0.00104 -0.02364 0.07224 33 C -0.00177 0.00000 -0.05822 34 C 0.00177 0.00000 -0.05822 35 C -0.00104 -0.02364 0.07224 36 C -0.05210 -0.02435 -0.07441 37 C -0.00160 0.00000 0.00607 38 C -0.00050 0.00000 -0.01347 39 C 0.02330 -0.09455 0.08204 40 C 0.02777 -0.06555 -0.04810 41 C -0.09020 0.00000 0.14670 42 C -0.05155 0.08896 -0.04240 43 C -0.02777 0.06555 -0.04810 44 C -0.02330 0.09455 0.08204 45 C -0.02948 0.01285 -0.06631 46 C -0.03065 0.07128 0.03871 47 C 0.05210 0.02435 -0.07441 48 C 0.00104 0.02364 0.07224 49 C 0.02187 0.06046 -0.01882 50 C -0.02187 0.06046 -0.01882 51 C -0.00104 0.02364 0.07224 52 C -0.05210 0.02435 -0.07441 53 C 0.03065 0.07128 0.03871 54 C 0.02948 0.01285 -0.06631 55 C 0.02330 0.09455 0.08204 56 C 0.02777 0.06555 -0.04810 57 C 0.05155 0.08896 -0.04240 58 C -0.04886 0.22198 -0.02933 59 C -0.09321 0.26917 0.00018 60 C 0.05263 0.13115 -0.02973 61 C -0.01964 0.12275 0.02263 62 C 0.01964 0.12275 0.02263 63 C -0.05263 0.13115 -0.02973 64 C 0.09321 0.26917 0.00018 65 C 0.04886 0.22198 -0.02933 66 H -0.02343 -0.19822 0.02010 67 H -0.07149 -0.18935 0.00030 68 H 0.04722 -0.13034 0.01498 69 H -0.03177 -0.09864 -0.00429 70 H 0.03177 -0.09864 -0.00429 71 H -0.04722 -0.13034 0.01498 72 H 0.07149 -0.18935 0.00030 73 H 0.02343 -0.19822 0.02010 74 H 0.02343 0.19822 0.02010 75 H 0.07149 0.18935 0.00030 76 H -0.04722 0.13034 0.01498 77 H 0.03177 0.09864 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C 21.8489 12.2096 5.1630 26 C 6.1151 9.7118 5.0868 27 C 6.8011 10.9566 5.1028 28 C 8.2468 10.9646 5.0695 29 C 8.9596 9.7118 5.0341 30 C 10.3925 9.7118 5.0143 31 C 11.1042 10.9639 5.0282 32 C 12.5441 10.9620 5.0153 33 C 13.2629 9.7118 5.0004 34 C 14.6939 9.7118 5.0004 35 C 15.4128 10.9620 5.0153 36 C 16.8527 10.9639 5.0282 37 C 17.5643 9.7118 5.0143 38 C 18.9973 9.7118 5.0341 39 C 19.7100 10.9646 5.0695 40 C 21.1558 10.9566 5.1028 41 C 21.8418 9.7118 5.0868 42 C 6.1079 7.2140 5.1630 43 C 6.8011 8.4670 5.1028 44 C 8.2468 8.4590 5.0695 45 C 8.9415 7.1978 5.0926 46 C 10.3968 7.2085 5.0649 47 C 11.1042 8.4597 5.0282 48 C 12.5441 8.4617 5.0153 49 C 13.2538 7.2168 5.0432 50 C 14.7030 7.2168 5.0432 51 C 15.4128 8.4617 5.0153 52 C 16.8527 8.4597 5.0282 53 C 17.5600 7.2085 5.0649 54 C 19.0153 7.1978 5.0926 55 C 19.7100 8.4590 5.0695 56 C 21.1558 8.4670 5.1028 57 C 21.8489 7.2140 5.1630 58 C 6.7967 5.9990 5.1780 59 C 8.2023 5.9854 5.1406 60 C 11.1369 5.9970 5.0794 61 C 12.5171 6.0006 5.0689 62 C 15.4397 6.0006 5.0689 63 C 16.8199 5.9970 5.0794 64 C 19.7545 5.9854 5.1406 65 C 21.1601 5.9990 5.1780 66 H 6.2602 14.3838 5.2129 67 H 8.7076 14.4103 5.1519 68 H 10.6289 14.3947 5.0958 69 H 13.0272 14.3889 5.0848 70 H 14.9296 14.3889 5.0848 71 H 17.3280 14.3947 5.0958 72 H 19.2492 14.4103 5.1519 73 H 21.6966 14.3838 5.2129 74 H 21.6966 5.0399 5.2129 75 H 19.2492 5.0133 5.1519 76 H 17.3280 5.0289 5.0958 77 H 14.9296 5.0348 5.0848 78 H 13.0272 5.0348 5.0848 79 H 10.6289 5.0289 5.0958 80 H 8.7076 5.0133 5.1519 81 H 6.2602 5.0399 5.2129 82 H 5.0158 7.2432 5.1977 83 H 5.0169 9.7118 5.0846 84 H 5.0158 12.1804 5.1977 85 H 22.9410 12.1804 5.1977 86 H 22.9400 9.7118 5.0846 87 H 22.9410 7.2432 5.1977 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:04:34 -1.39 -934.808235 9 7 iter: 2 23:04:50 -2.48 -2.37 -934.915642 8 6 iter: 3 23:05:05 -3.37 -2.68 -934.919285 5 4 iter: 4 23:05:20 -3.76 -2.99 -934.919779 2 4 iter: 5 23:05:34 -4.35 -3.36 -934.920983 2 3 iter: 6 23:05:49 -4.85 -3.59 -934.919316 3 3 iter: 7 23:06:04 -5.43 -4.05 -934.919211 2 2 iter: 8 23:06:18 -5.98 -4.27 -934.919263 2 2 iter: 9 23:06:33 -6.43 -4.62 -934.919641 2 2 iter: 10 23:06:48 -6.85 -5.00 -934.919570 1 1 iter: 11 23:07:02 -7.24 -5.16 -934.919306 1 1 iter: 12 23:07:17 -7.55 -5.46 -934.919701 1 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +640.503609 Potential: -698.187467 External: +0.000000 XC: -884.180198 Entropy (-ST): -0.000615 Local: +6.944662 ------------------------- Free Energy: -934.920009 Zero Kelvin: -934.919701 Fermi Level: -3.15315 Band Eigenvalues Occupancy 0 -21.89096 2.00000 1 -21.64444 2.00000 2 -21.26164 2.00000 3 -21.07930 2.00000 4 -20.83054 2.00000 5 -20.75695 2.00000 6 -20.46492 2.00000 7 -20.04903 2.00000 8 -20.01006 2.00000 9 -19.77411 2.00000 10 -19.55728 2.00000 11 -19.54297 2.00000 12 -19.17904 2.00000 13 -19.17217 2.00000 14 -19.16301 2.00000 15 -19.01106 2.00000 16 -18.81643 2.00000 17 -18.42556 2.00000 18 -18.26285 2.00000 19 -18.22622 2.00000 20 -18.09184 2.00000 21 -17.91121 2.00000 22 -17.84959 2.00000 23 -17.66533 2.00000 24 -17.48182 2.00000 25 -17.46304 2.00000 26 -17.38954 2.00000 27 -17.34771 2.00000 28 -17.26691 2.00000 29 -16.65696 2.00000 30 -16.62215 2.00000 31 -15.83835 2.00000 32 -15.79925 2.00000 33 -15.72004 2.00000 34 -15.38297 2.00000 35 -15.33020 2.00000 36 -15.10615 2.00000 37 -15.05058 2.00000 38 -15.04368 2.00000 39 -14.88054 2.00000 40 -14.80754 2.00000 41 -14.47226 2.00000 42 -14.27804 2.00000 43 -14.22098 2.00000 44 -14.18471 2.00000 45 -13.57404 2.00000 46 -13.56460 2.00000 47 -13.40569 2.00000 48 -13.30583 2.00000 49 -13.02838 2.00000 50 -13.00055 2.00000 51 -12.90561 2.00000 52 -12.70979 2.00000 53 -12.52002 2.00000 54 -12.33847 2.00000 55 -12.27865 2.00000 56 -12.08510 2.00000 57 -11.99316 2.00000 58 -11.84641 2.00000 59 -11.76164 2.00000 60 -11.67259 2.00000 61 -11.62576 2.00000 62 -11.48462 2.00000 63 -11.22298 2.00000 64 -11.06965 2.00000 65 -11.05568 2.00000 66 -10.92315 2.00000 67 -10.90579 2.00000 68 -10.65192 2.00000 69 -10.51153 2.00000 70 -10.43088 2.00000 71 -10.36643 2.00000 72 -10.33725 2.00000 73 -10.27640 2.00000 74 -10.08338 2.00000 75 -10.01306 2.00000 76 -9.84654 2.00000 77 -9.77888 2.00000 78 -9.77173 2.00000 79 -9.76938 2.00000 80 -9.59283 2.00000 81 -9.53979 2.00000 82 -9.41533 2.00000 83 -9.37137 2.00000 84 -9.33998 2.00000 85 -9.32548 2.00000 86 -9.26574 2.00000 87 -9.16967 2.00000 88 -9.12924 2.00000 89 -9.10758 2.00000 90 -9.00092 2.00000 91 -8.88355 2.00000 92 -8.83094 2.00000 93 -8.76873 2.00000 94 -8.76799 2.00000 95 -8.72841 2.00000 96 -8.64681 2.00000 97 -8.53955 2.00000 98 -8.53737 2.00000 99 -8.50254 2.00000 100 -8.38129 2.00000 101 -8.35145 2.00000 102 -8.10825 2.00000 103 -8.04414 2.00000 104 -7.95598 2.00000 105 -7.90380 2.00000 106 -7.89004 2.00000 107 -7.79536 2.00000 108 -7.77264 2.00000 109 -7.76743 2.00000 110 -7.73164 2.00000 111 -7.70129 2.00000 112 -7.58908 2.00000 113 -7.57920 2.00000 114 -7.29975 2.00000 115 -7.09522 2.00000 116 -7.06231 2.00000 117 -7.03178 2.00000 118 -7.02830 2.00000 119 -7.00417 2.00000 120 -6.69604 2.00000 121 -6.69088 2.00000 122 -6.55444 2.00000 123 -6.50487 2.00000 124 -6.45891 2.00000 125 -6.16911 2.00000 126 -6.11966 2.00000 127 -5.79673 2.00000 128 -5.70729 2.00000 129 -5.66833 2.00000 130 -5.56070 2.00000 131 -5.50184 2.00000 132 -5.37484 2.00000 133 -5.22775 2.00000 134 -5.18114 2.00000 135 -5.00491 2.00000 136 -4.81392 2.00000 137 -4.37707 2.00000 138 -4.36824 2.00000 139 -3.21454 1.99569 140 -3.09176 0.00431 141 -2.13824 0.00000 142 -2.13452 0.00000 143 -1.92713 0.00000 144 -1.84991 0.00000 145 -1.31446 0.00000 146 -1.18765 0.00000 147 -1.11254 0.00000 148 -0.98565 0.00000 149 -0.93988 0.00000 150 -0.67269 0.00000 151 -0.58997 0.00000 152 -0.30743 0.00000 153 -0.27317 0.00000 Dipole Moment: [ 1.06744124e-06 1.70799256e-06 -6.54690972e-02] Forces in eV/Ang: 0 H 0.23738 0.00000 0.00279 1 C 0.36633 0.00000 0.06253 2 C 0.05953 0.00000 -0.00794 3 C -0.08280 0.00000 0.00373 4 C 0.28901 0.00000 0.01009 5 C -0.28901 0.00000 0.01009 6 C 0.08280 0.00000 0.00373 7 C -0.05953 0.00000 -0.00794 8 C -0.36633 0.00000 0.06253 9 H -0.23738 0.00000 0.00279 10 C -0.08038 -0.08963 -0.04543 11 C -0.06283 -0.18333 -0.02480 12 C -0.04571 -0.18415 -0.00640 13 C -0.01347 -0.07793 -0.03596 14 C -0.00735 -0.05663 0.00248 15 C -0.00881 -0.12836 -0.01291 16 C 0.02266 -0.10483 0.01124 17 C 0.00840 -0.05914 -0.00483 18 C -0.00840 -0.05914 -0.00483 19 C -0.02266 -0.10483 0.01124 20 C 0.00881 -0.12836 -0.01291 21 C 0.00735 -0.05663 0.00248 22 C 0.01347 -0.07793 -0.03596 23 C 0.04571 -0.18415 -0.00640 24 C 0.06283 -0.18333 -0.02480 25 C 0.08038 -0.08963 -0.04543 26 C 0.03109 0.00000 0.10794 27 C 0.01194 -0.05928 -0.01286 28 C -0.02355 -0.06559 0.04160 29 C -0.00868 0.00000 0.01591 30 C 0.03176 0.00000 -0.02066 31 C 0.00367 -0.04428 -0.03901 32 C 0.01307 -0.03500 0.03272 33 C -0.00958 0.00000 -0.03149 34 C 0.00958 0.00000 -0.03149 35 C -0.01307 -0.03500 0.03272 36 C -0.00367 -0.04428 -0.03901 37 C -0.03176 0.00000 -0.02066 38 C 0.00868 0.00000 0.01591 39 C 0.02355 -0.06559 0.04160 40 C -0.01194 -0.05928 -0.01286 41 C -0.03109 0.00000 0.10794 42 C -0.08038 0.08963 -0.04543 43 C 0.01194 0.05928 -0.01286 44 C -0.02355 0.06559 0.04160 45 C -0.01347 0.07793 -0.03596 46 C -0.00735 0.05663 0.00248 47 C 0.00367 0.04428 -0.03901 48 C 0.01307 0.03500 0.03272 49 C 0.00840 0.05914 -0.00483 50 C -0.00840 0.05914 -0.00483 51 C -0.01307 0.03500 0.03272 52 C -0.00367 0.04428 -0.03901 53 C 0.00735 0.05663 0.00248 54 C 0.01347 0.07793 -0.03596 55 C 0.02355 0.06559 0.04160 56 C -0.01194 0.05928 -0.01286 57 C 0.08038 0.08963 -0.04543 58 C -0.06283 0.18333 -0.02480 59 C -0.04571 0.18415 -0.00640 60 C -0.00881 0.12836 -0.01291 61 C 0.02266 0.10483 0.01124 62 C -0.02266 0.10483 0.01124 63 C 0.00881 0.12836 -0.01291 64 C 0.04571 0.18415 -0.00640 65 C 0.06283 0.18333 -0.02480 66 H -0.02451 -0.19497 0.01886 67 H -0.08210 -0.19710 0.00213 68 H 0.04160 -0.11623 0.01311 69 H -0.02818 -0.09439 -0.00404 70 H 0.02818 -0.09439 -0.00404 71 H -0.04160 -0.11623 0.01311 72 H 0.08210 -0.19710 0.00213 73 H 0.02451 -0.19497 0.01886 74 H 0.02451 0.19497 0.01886 75 H 0.08210 0.19710 0.00213 76 H -0.04160 0.11623 0.01311 77 H 0.02818 0.09439 -0.00404 78 H -0.02818 0.09439 -0.00404 79 H 0.04160 0.11623 0.01311 80 H -0.08210 0.19710 0.00213 81 H -0.02451 0.19497 0.01886 82 H -0.07110 -0.10473 -0.00645 83 H 0.07673 0.00000 0.03787 84 H -0.07110 0.10473 -0.00645 85 H 0.07110 0.10473 -0.00645 86 H -0.07673 0.00000 0.03787 87 H 0.07110 -0.10473 -0.00645 Positions: 0 H 8.4109 9.7118 8.2260 1 C 9.4767 9.7118 8.2661 2 C 10.7123 9.7118 8.2749 3 C 12.0593 9.7118 8.2802 4 C 13.3084 9.7118 8.2775 5 C 14.6484 9.7118 8.2775 6 C 15.8975 9.7118 8.2802 7 C 17.2445 9.7118 8.2749 8 C 18.4802 9.7118 8.2661 9 H 19.5459 9.7118 8.2260 10 C 6.0986 12.1947 5.1574 11 C 6.7900 13.3998 5.1743 12 C 8.1919 13.4127 5.1407 13 C 8.9384 12.2151 5.0846 14 C 10.3949 12.2064 5.0690 15 C 11.1399 13.4108 5.0760 16 C 12.5180 13.4090 5.0716 17 C 13.2557 12.1985 5.0411 18 C 14.7011 12.1985 5.0411 19 C 15.4389 13.4090 5.0716 20 C 16.8169 13.4108 5.0760 21 C 17.5619 12.2064 5.0690 22 C 19.0185 12.2151 5.0846 23 C 19.7649 13.4127 5.1407 24 C 21.1668 13.3998 5.1743 25 C 21.8582 12.1947 5.1574 26 C 6.1218 9.7118 5.1046 27 C 6.7989 10.9499 5.0975 28 C 8.2443 10.9571 5.0792 29 C 8.9600 9.7118 5.0330 30 C 10.3947 9.7118 5.0147 31 C 11.1071 10.9609 5.0193 32 C 12.5458 10.9587 5.0236 33 C 13.2634 9.7118 4.9936 34 C 14.6934 9.7118 4.9936 35 C 15.4111 10.9587 5.0236 36 C 16.8497 10.9609 5.0193 37 C 17.5621 9.7118 5.0147 38 C 18.9968 9.7118 5.0330 39 C 19.7125 10.9571 5.0792 40 C 21.1580 10.9499 5.0975 41 C 21.8351 9.7118 5.1046 42 C 6.0986 7.2289 5.1574 43 C 6.7989 8.4737 5.0975 44 C 8.2443 8.4665 5.0792 45 C 8.9384 7.2086 5.0846 46 C 10.3949 7.2173 5.0690 47 C 11.1071 8.4628 5.0193 48 C 12.5458 8.4649 5.0236 49 C 13.2557 7.2252 5.0411 50 C 14.7011 7.2252 5.0411 51 C 15.4111 8.4649 5.0236 52 C 16.8497 8.4628 5.0193 53 C 17.5619 7.2173 5.0690 54 C 19.0185 7.2086 5.0846 55 C 19.7125 8.4665 5.0792 56 C 21.1580 8.4737 5.0975 57 C 21.8582 7.2289 5.1574 58 C 6.7900 6.0239 5.1743 59 C 8.1919 6.0109 5.1407 60 C 11.1399 6.0128 5.0760 61 C 12.5180 6.0146 5.0716 62 C 15.4389 6.0146 5.0716 63 C 16.8169 6.0128 5.0760 64 C 19.7649 6.0109 5.1407 65 C 21.1668 6.0239 5.1743 66 H 6.2578 14.3572 5.2154 67 H 8.6967 14.3830 5.1520 68 H 10.6353 14.3773 5.0977 69 H 13.0226 14.3752 5.0843 70 H 14.9342 14.3752 5.0843 71 H 17.3215 14.3773 5.0977 72 H 19.2601 14.3830 5.1520 73 H 21.6990 14.3572 5.2154 74 H 21.6990 5.0664 5.2154 75 H 19.2601 5.0406 5.1520 76 H 17.3215 5.0463 5.0977 77 H 14.9342 5.0484 5.0843 78 H 13.0226 5.0484 5.0843 79 H 10.6353 5.0463 5.0977 80 H 8.6967 5.0406 5.1520 81 H 6.2578 5.0664 5.2154 82 H 5.0071 7.2271 5.1972 83 H 5.0305 9.7118 5.0889 84 H 5.0071 12.1965 5.1972 85 H 22.9498 12.1965 5.1972 86 H 22.9263 9.7118 5.0889 87 H 22.9498 7.2271 5.1972 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:07:34 +0.24 -930.844739 5 9 iter: 2 23:07:50 -0.84 -1.54 -934.862379 30 10 iter: 3 23:08:06 -1.77 -1.87 -934.992408 19 11 iter: 4 23:08:22 -2.09 -2.13 -935.001216 3 10 iter: 5 23:08:37 -2.56 -2.48 -935.038688 4 9 iter: 6 23:08:52 -3.12 -2.75 -935.034709 6 4 iter: 7 23:09:07 -3.67 -3.16 -935.037616 3 4 iter: 8 23:09:22 -4.26 -3.41 -935.040241 3 3 iter: 9 23:09:37 -4.66 -3.75 -935.041252 2 3 iter: 10 23:09:51 -5.13 -4.12 -935.041262 2 2 iter: 11 23:10:06 -5.48 -4.30 -935.041240 1 2 iter: 12 23:10:21 -5.84 -4.54 -935.041138 2 2 iter: 13 23:10:35 -6.13 -4.83 -935.041070 1 1 iter: 14 23:10:50 -6.45 -4.88 -935.041219 1 1 iter: 15 23:11:04 -6.74 -4.98 -935.041175 2 2 iter: 16 23:11:19 -7.05 -5.33 -935.041158 1 1 iter: 17 23:11:33 -7.30 -5.78 -935.041117 1 1 iter: 18 23:11:48 -7.59 -5.66 -935.041140 1 1 ------------------------------------ Converged After 18 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +664.604731 Potential: -717.094468 External: +0.000000 XC: -889.541735 Entropy (-ST): -0.000361 Local: +6.990512 ------------------------- Free Energy: -935.041320 Zero Kelvin: -935.041140 Fermi Level: -3.13583 Band Eigenvalues Occupancy 0 -21.92539 2.00000 1 -21.67976 2.00000 2 -21.31368 2.00000 3 -21.11224 2.00000 4 -20.86170 2.00000 5 -20.80733 2.00000 6 -20.51292 2.00000 7 -20.09392 2.00000 8 -20.05311 2.00000 9 -19.79391 2.00000 10 -19.61272 2.00000 11 -19.57862 2.00000 12 -19.22089 2.00000 13 -19.21927 2.00000 14 -19.19847 2.00000 15 -19.07383 2.00000 16 -18.84967 2.00000 17 -18.46426 2.00000 18 -18.31675 2.00000 19 -18.27206 2.00000 20 -18.09814 2.00000 21 -17.93013 2.00000 22 -17.84831 2.00000 23 -17.67403 2.00000 24 -17.50505 2.00000 25 -17.48401 2.00000 26 -17.40967 2.00000 27 -17.35087 2.00000 28 -17.28091 2.00000 29 -16.67574 2.00000 30 -16.67164 2.00000 31 -15.85632 2.00000 32 -15.84211 2.00000 33 -15.81355 2.00000 34 -15.39718 2.00000 35 -15.35447 2.00000 36 -15.12932 2.00000 37 -15.06541 2.00000 38 -15.05629 2.00000 39 -14.89984 2.00000 40 -14.82125 2.00000 41 -14.56279 2.00000 42 -14.30359 2.00000 43 -14.25678 2.00000 44 -14.19742 2.00000 45 -13.59261 2.00000 46 -13.55116 2.00000 47 -13.41896 2.00000 48 -13.38736 2.00000 49 -13.06507 2.00000 50 -12.98583 2.00000 51 -12.91623 2.00000 52 -12.72841 2.00000 53 -12.55630 2.00000 54 -12.32977 2.00000 55 -12.30304 2.00000 56 -12.15722 2.00000 57 -12.06752 2.00000 58 -11.88277 2.00000 59 -11.78449 2.00000 60 -11.68297 2.00000 61 -11.66544 2.00000 62 -11.46746 2.00000 63 -11.20299 2.00000 64 -11.08597 2.00000 65 -11.05696 2.00000 66 -10.97326 2.00000 67 -10.89576 2.00000 68 -10.63284 2.00000 69 -10.55093 2.00000 70 -10.44069 2.00000 71 -10.38965 2.00000 72 -10.32768 2.00000 73 -10.27502 2.00000 74 -10.11002 2.00000 75 -10.07236 2.00000 76 -9.85377 2.00000 77 -9.79710 2.00000 78 -9.78370 2.00000 79 -9.75407 2.00000 80 -9.63502 2.00000 81 -9.50403 2.00000 82 -9.45918 2.00000 83 -9.37871 2.00000 84 -9.37337 2.00000 85 -9.35888 2.00000 86 -9.23456 2.00000 87 -9.16742 2.00000 88 -9.15320 2.00000 89 -9.08569 2.00000 90 -8.99899 2.00000 91 -8.85355 2.00000 92 -8.85015 2.00000 93 -8.80059 2.00000 94 -8.76104 2.00000 95 -8.75828 2.00000 96 -8.68089 2.00000 97 -8.59998 2.00000 98 -8.56141 2.00000 99 -8.52075 2.00000 100 -8.41440 2.00000 101 -8.34521 2.00000 102 -8.09685 2.00000 103 -8.04993 2.00000 104 -7.98604 2.00000 105 -7.93684 2.00000 106 -7.87717 2.00000 107 -7.80466 2.00000 108 -7.80133 2.00000 109 -7.79871 2.00000 110 -7.74252 2.00000 111 -7.73949 2.00000 112 -7.58986 2.00000 113 -7.55329 2.00000 114 -7.31845 2.00000 115 -7.08674 2.00000 116 -7.06079 2.00000 117 -7.05766 2.00000 118 -7.04751 2.00000 119 -7.02420 2.00000 120 -6.70453 2.00000 121 -6.66829 2.00000 122 -6.56610 2.00000 123 -6.52164 2.00000 124 -6.47973 2.00000 125 -6.19059 2.00000 126 -6.15351 2.00000 127 -5.78807 2.00000 128 -5.71112 2.00000 129 -5.65623 2.00000 130 -5.54992 2.00000 131 -5.49172 2.00000 132 -5.39292 2.00000 133 -5.25476 2.00000 134 -5.17023 2.00000 135 -4.94037 2.00000 136 -4.76895 2.00000 137 -4.39871 2.00000 138 -4.36698 2.00000 139 -3.20337 1.99767 140 -3.06828 0.00233 141 -2.21026 0.00000 142 -2.20898 0.00000 143 -1.90596 0.00000 144 -1.83129 0.00000 145 -1.29457 0.00000 146 -1.16481 0.00000 147 -1.10376 0.00000 148 -0.95663 0.00000 149 -0.91415 0.00000 150 -0.64152 0.00000 151 -0.57084 0.00000 152 -0.28554 0.00000 153 -0.25613 0.00000 Dipole Moment: [ 1.05271811e-06 1.59151238e-06 -6.50088620e-02] Forces in eV/Ang: 0 H -0.23994 0.00000 -0.00479 1 C 0.97367 0.00000 0.01441 2 C -0.99071 0.00000 0.02483 3 C 0.86239 0.00000 0.00048 4 C -0.72115 0.00000 0.02005 5 C 0.72115 0.00000 0.02005 6 C -0.86239 0.00000 0.00048 7 C 0.99071 0.00000 0.02483 8 C -0.97367 0.00000 0.01441 9 H 0.23994 0.00000 -0.00479 10 C -0.08272 0.01799 -0.03671 11 C -0.03765 0.01976 0.01179 12 C 0.12558 0.09947 -0.05109 13 C 0.06512 -0.21008 0.14541 14 C 0.02493 -0.08698 -0.16881 15 C -0.14442 -0.05077 0.07680 16 C 0.03865 -0.02280 -0.04832 17 C -0.03508 -0.03407 0.07350 18 C 0.03508 -0.03407 0.07350 19 C -0.03865 -0.02280 -0.04832 20 C 0.14442 -0.05077 0.07680 21 C -0.02493 -0.08698 -0.16881 22 C -0.06512 -0.21008 0.14541 23 C -0.12558 0.09947 -0.05109 24 C 0.03765 0.01976 0.01179 25 C 0.08272 0.01799 -0.03671 26 C -0.15508 0.00000 -0.15136 27 C 0.06881 -0.00284 0.18892 28 C 0.00751 0.00750 -0.18347 29 C -0.02223 0.00000 0.16711 30 C 0.01774 0.00000 -0.14981 31 C -0.11586 -0.10590 0.17016 32 C -0.02380 -0.09106 -0.19691 33 C -0.01427 0.00000 0.11259 34 C 0.01427 0.00000 0.11259 35 C 0.02380 -0.09106 -0.19691 36 C 0.11586 -0.10590 0.17016 37 C -0.01774 0.00000 -0.14981 38 C 0.02223 0.00000 0.16711 39 C -0.00751 0.00750 -0.18347 40 C -0.06881 -0.00284 0.18892 41 C 0.15508 0.00000 -0.15136 42 C -0.08272 -0.01799 -0.03671 43 C 0.06881 0.00284 0.18892 44 C 0.00751 -0.00750 -0.18347 45 C 0.06512 0.21008 0.14541 46 C 0.02493 0.08698 -0.16881 47 C -0.11586 0.10590 0.17016 48 C -0.02380 0.09106 -0.19691 49 C -0.03508 0.03407 0.07350 50 C 0.03508 0.03407 0.07350 51 C 0.02380 0.09106 -0.19691 52 C 0.11586 0.10590 0.17016 53 C -0.02493 0.08698 -0.16881 54 C -0.06512 0.21008 0.14541 55 C -0.00751 -0.00750 -0.18347 56 C -0.06881 0.00284 0.18892 57 C 0.08272 -0.01799 -0.03671 58 C -0.03765 -0.01976 0.01179 59 C 0.12558 -0.09947 -0.05109 60 C -0.14442 0.05077 0.07680 61 C 0.03865 0.02280 -0.04832 62 C -0.03865 0.02280 -0.04832 63 C 0.14442 0.05077 0.07680 64 C -0.12558 -0.09947 -0.05109 65 C 0.03765 -0.01976 0.01179 66 H -0.06989 -0.10158 0.01027 67 H -0.06341 -0.09861 0.01348 68 H -0.02122 -0.01315 0.00402 69 H 0.02297 -0.03069 -0.00004 70 H -0.02297 -0.03069 -0.00004 71 H 0.02122 -0.01315 0.00402 72 H 0.06341 -0.09861 0.01348 73 H 0.06989 -0.10158 0.01027 74 H 0.06989 0.10158 0.01027 75 H 0.06341 0.09861 0.01348 76 H 0.02122 0.01315 0.00402 77 H -0.02297 0.03069 -0.00004 78 H 0.02297 0.03069 -0.00004 79 H -0.02122 0.01315 0.00402 80 H -0.06341 0.09861 0.01348 81 H -0.06989 0.10158 0.01027 82 H -0.08611 0.08320 -0.02480 83 H -0.15849 0.00000 0.07341 84 H -0.08611 -0.08320 -0.02480 85 H 0.08611 -0.08320 -0.02480 86 H 0.15849 0.00000 0.07341 87 H 0.08611 0.08320 -0.02480 Positions: 0 H 8.4125 9.7118 8.2261 1 C 9.4833 9.7118 8.2668 2 C 10.7100 9.7118 8.2752 3 C 12.0686 9.7118 8.2803 4 C 13.3009 9.7118 8.2779 5 C 14.6559 9.7118 8.2779 6 C 15.8883 9.7118 8.2803 7 C 17.2468 9.7118 8.2752 8 C 18.4735 9.7118 8.2668 9 H 19.5443 9.7118 8.2261 10 C 6.0967 12.1937 5.1565 11 C 6.7889 13.3979 5.1742 12 C 8.1927 13.4119 5.1401 13 C 8.9389 12.2115 5.0857 14 C 10.3952 12.2047 5.0673 15 C 11.1383 13.4089 5.0767 16 C 12.5187 13.4076 5.0712 17 C 13.2554 12.1974 5.0418 18 C 14.7014 12.1974 5.0418 19 C 15.4382 13.4076 5.0712 20 C 16.8186 13.4089 5.0767 21 C 17.5617 12.2047 5.0673 22 C 19.0179 12.2115 5.0857 23 C 19.7641 13.4119 5.1401 24 C 21.1679 13.3979 5.1742 25 C 21.8601 12.1937 5.1565 26 C 6.1203 9.7118 5.1042 27 C 6.7997 10.9493 5.0994 28 C 8.2441 10.9566 5.0777 29 C 8.9597 9.7118 5.0349 30 C 10.3952 9.7118 5.0128 31 C 11.1058 10.9593 5.0207 32 C 12.5457 10.9573 5.0218 33 C 13.2632 9.7118 4.9944 34 C 14.6936 9.7118 4.9944 35 C 15.4111 10.9573 5.0218 36 C 16.8510 10.9593 5.0207 37 C 17.5616 9.7118 5.0128 38 C 18.9971 9.7118 5.0349 39 C 19.7127 10.9566 5.0777 40 C 21.1572 10.9493 5.0994 41 C 21.8365 9.7118 5.1042 42 C 6.0967 7.2300 5.1565 43 C 6.7997 8.4744 5.0994 44 C 8.2441 8.4670 5.0777 45 C 8.9389 7.2121 5.0857 46 C 10.3952 7.2190 5.0673 47 C 11.1058 8.4644 5.0207 48 C 12.5457 8.4663 5.0218 49 C 13.2554 7.2263 5.0418 50 C 14.7014 7.2263 5.0418 51 C 15.4111 8.4663 5.0218 52 C 16.8510 8.4644 5.0207 53 C 17.5617 7.2190 5.0673 54 C 19.0179 7.2121 5.0857 55 C 19.7127 8.4670 5.0777 56 C 21.1572 8.4744 5.0994 57 C 21.8601 7.2300 5.1565 58 C 6.7889 6.0257 5.1742 59 C 8.1927 6.0117 5.1401 60 C 11.1383 6.0148 5.0767 61 C 12.5187 6.0161 5.0712 62 C 15.4382 6.0161 5.0712 63 C 16.8186 6.0148 5.0767 64 C 19.7641 6.0117 5.1401 65 C 21.1679 6.0257 5.1742 66 H 6.2568 14.3537 5.2157 67 H 8.6950 14.3795 5.1522 68 H 10.6356 14.3757 5.0979 69 H 13.0225 14.3737 5.0842 70 H 14.9344 14.3737 5.0842 71 H 17.3212 14.3757 5.0979 72 H 19.2618 14.3795 5.1522 73 H 21.7001 14.3537 5.2157 74 H 21.7001 5.0699 5.2157 75 H 19.2618 5.0441 5.1522 76 H 17.3212 5.0479 5.0979 77 H 14.9344 5.0499 5.0842 78 H 13.0225 5.0499 5.0842 79 H 10.6356 5.0479 5.0979 80 H 8.6950 5.0441 5.1522 81 H 6.2568 5.0699 5.2157 82 H 5.0053 7.2268 5.1968 83 H 5.0297 9.7118 5.0901 84 H 5.0053 12.1969 5.1968 85 H 22.9515 12.1969 5.1968 86 H 22.9271 9.7118 5.0901 87 H 22.9515 7.2268 5.1968 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:12:05 -1.07 -934.830668 6 7 iter: 2 23:12:20 -2.19 -2.28 -935.079358 5 6 iter: 3 23:12:35 -2.88 -2.54 -935.072659 4 5 iter: 4 23:12:50 -3.52 -2.97 -935.076737 3 3 iter: 5 23:13:05 -4.28 -3.38 -935.077205 2 3 iter: 6 23:13:20 -4.75 -3.65 -935.076145 2 3 iter: 7 23:13:35 -5.33 -4.00 -935.076355 2 2 iter: 8 23:13:49 -5.66 -4.18 -935.076525 2 2 iter: 9 23:14:04 -6.10 -4.38 -935.076688 2 2 iter: 10 23:14:19 -6.48 -4.86 -935.076562 2 2 iter: 11 23:14:33 -6.80 -4.76 -935.076577 1 2 iter: 12 23:14:48 -7.27 -5.28 -935.076586 1 1 iter: 13 23:15:02 -7.70 -5.36 -935.076713 1 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +668.377460 Potential: -720.096176 External: +0.000000 XC: -890.356235 Entropy (-ST): -0.000321 Local: +6.998399 ------------------------- Free Energy: -935.076873 Zero Kelvin: -935.076713 Fermi Level: -3.13353 Band Eigenvalues Occupancy 0 -21.93097 2.00000 1 -21.68645 2.00000 2 -21.31613 2.00000 3 -21.11177 2.00000 4 -20.86200 2.00000 5 -20.80913 2.00000 6 -20.50903 2.00000 7 -20.08907 2.00000 8 -20.05824 2.00000 9 -19.79302 2.00000 10 -19.61070 2.00000 11 -19.57456 2.00000 12 -19.22154 2.00000 13 -19.21164 2.00000 14 -19.20106 2.00000 15 -19.06724 2.00000 16 -18.84606 2.00000 17 -18.46512 2.00000 18 -18.32120 2.00000 19 -18.26214 2.00000 20 -18.09455 2.00000 21 -17.93205 2.00000 22 -17.84268 2.00000 23 -17.66422 2.00000 24 -17.50890 2.00000 25 -17.47728 2.00000 26 -17.43779 2.00000 27 -17.39839 2.00000 28 -17.28761 2.00000 29 -16.67715 2.00000 30 -16.66855 2.00000 31 -15.85304 2.00000 32 -15.81233 2.00000 33 -15.75569 2.00000 34 -15.40399 2.00000 35 -15.35451 2.00000 36 -15.13584 2.00000 37 -15.06606 2.00000 38 -15.05230 2.00000 39 -14.90153 2.00000 40 -14.82011 2.00000 41 -14.52353 2.00000 42 -14.30757 2.00000 43 -14.26000 2.00000 44 -14.19812 2.00000 45 -13.59956 2.00000 46 -13.55133 2.00000 47 -13.41366 2.00000 48 -13.36117 2.00000 49 -13.06909 2.00000 50 -12.98623 2.00000 51 -12.91236 2.00000 52 -12.73166 2.00000 53 -12.55687 2.00000 54 -12.33414 2.00000 55 -12.30375 2.00000 56 -12.12181 2.00000 57 -12.03563 2.00000 58 -11.88621 2.00000 59 -11.78648 2.00000 60 -11.68957 2.00000 61 -11.66695 2.00000 62 -11.47118 2.00000 63 -11.20561 2.00000 64 -11.08063 2.00000 65 -11.06134 2.00000 66 -10.97205 2.00000 67 -10.89291 2.00000 68 -10.63442 2.00000 69 -10.55099 2.00000 70 -10.44280 2.00000 71 -10.38800 2.00000 72 -10.33080 2.00000 73 -10.28101 2.00000 74 -10.11380 2.00000 75 -10.07196 2.00000 76 -9.85518 2.00000 77 -9.80143 2.00000 78 -9.78243 2.00000 79 -9.75958 2.00000 80 -9.63899 2.00000 81 -9.50562 2.00000 82 -9.46395 2.00000 83 -9.37493 2.00000 84 -9.37288 2.00000 85 -9.35306 2.00000 86 -9.22800 2.00000 87 -9.16623 2.00000 88 -9.15225 2.00000 89 -9.09467 2.00000 90 -8.99801 2.00000 91 -8.84965 2.00000 92 -8.84900 2.00000 93 -8.79861 2.00000 94 -8.76307 2.00000 95 -8.75647 2.00000 96 -8.68107 2.00000 97 -8.60376 2.00000 98 -8.56493 2.00000 99 -8.52856 2.00000 100 -8.41085 2.00000 101 -8.34499 2.00000 102 -8.09615 2.00000 103 -8.05286 2.00000 104 -7.98898 2.00000 105 -7.93283 2.00000 106 -7.88421 2.00000 107 -7.79952 2.00000 108 -7.79782 2.00000 109 -7.79770 2.00000 110 -7.75370 2.00000 111 -7.74104 2.00000 112 -7.58813 2.00000 113 -7.55064 2.00000 114 -7.31505 2.00000 115 -7.08726 2.00000 116 -7.06442 2.00000 117 -7.06237 2.00000 118 -7.04005 2.00000 119 -7.02553 2.00000 120 -6.69733 2.00000 121 -6.67767 2.00000 122 -6.56084 2.00000 123 -6.52135 2.00000 124 -6.47879 2.00000 125 -6.19029 2.00000 126 -6.15770 2.00000 127 -5.78152 2.00000 128 -5.71218 2.00000 129 -5.64939 2.00000 130 -5.54332 2.00000 131 -5.48567 2.00000 132 -5.41033 2.00000 133 -5.25478 2.00000 134 -5.18124 2.00000 135 -5.01277 2.00000 136 -4.81926 2.00000 137 -4.40321 2.00000 138 -4.35893 2.00000 139 -3.20242 1.99796 140 -3.06465 0.00204 141 -2.09730 0.00000 142 -2.09157 0.00000 143 -1.91082 0.00000 144 -1.82323 0.00000 145 -1.29314 0.00000 146 -1.17012 0.00000 147 -1.09083 0.00000 148 -0.95477 0.00000 149 -0.91543 0.00000 150 -0.63722 0.00000 151 -0.57210 0.00000 152 -0.28355 0.00000 153 -0.25948 0.00000 Dipole Moment: [ 1.05225449e-06 1.58544719e-06 -5.98146238e-02] Forces in eV/Ang: 0 H -0.04471 0.00000 0.00440 1 C 0.15111 0.00000 -0.00072 2 C -0.00082 0.00000 0.03561 3 C -0.64178 0.00000 0.00746 4 C 0.88259 0.00000 0.00779 5 C -0.88259 0.00000 0.00779 6 C 0.64178 0.00000 0.00746 7 C 0.00082 0.00000 0.03561 8 C -0.15111 0.00000 -0.00072 9 H 0.04471 0.00000 0.00440 10 C -0.02323 0.00834 -0.02216 11 C 0.04049 0.00126 0.00376 12 C 0.02381 -0.07134 -0.03969 13 C 0.02945 -0.04256 0.10942 14 C -0.01428 -0.10244 -0.12619 15 C -0.00690 -0.03305 0.05564 16 C -0.06915 -0.03168 -0.03605 17 C -0.01675 -0.04361 0.05372 18 C 0.01675 -0.04361 0.05372 19 C 0.06915 -0.03168 -0.03605 20 C 0.00690 -0.03305 0.05564 21 C 0.01428 -0.10244 -0.12619 22 C -0.02945 -0.04256 0.10942 23 C -0.02381 -0.07134 -0.03969 24 C -0.04049 0.00126 0.00376 25 C 0.02323 0.00834 -0.02216 26 C -0.06206 0.00000 -0.12170 27 C -0.03751 0.00262 0.14979 28 C 0.00996 -0.04237 -0.13287 29 C -0.00531 0.00000 0.10828 30 C -0.08213 0.00000 -0.08948 31 C -0.00430 -0.07059 0.11410 32 C -0.06319 -0.05427 -0.15480 33 C 0.00097 0.00000 0.08641 34 C -0.00097 0.00000 0.08641 35 C 0.06319 -0.05427 -0.15480 36 C 0.00430 -0.07059 0.11410 37 C 0.08213 0.00000 -0.08948 38 C 0.00531 0.00000 0.10828 39 C -0.00996 -0.04237 -0.13287 40 C 0.03751 0.00262 0.14979 41 C 0.06206 0.00000 -0.12170 42 C -0.02323 -0.00834 -0.02216 43 C -0.03751 -0.00262 0.14979 44 C 0.00996 0.04237 -0.13287 45 C 0.02945 0.04256 0.10942 46 C -0.01428 0.10244 -0.12619 47 C -0.00430 0.07059 0.11410 48 C -0.06319 0.05427 -0.15480 49 C -0.01675 0.04361 0.05372 50 C 0.01675 0.04361 0.05372 51 C 0.06319 0.05427 -0.15480 52 C 0.00430 0.07059 0.11410 53 C 0.01428 0.10244 -0.12619 54 C -0.02945 0.04256 0.10942 55 C -0.00996 0.04237 -0.13287 56 C 0.03751 -0.00262 0.14979 57 C 0.02323 -0.00834 -0.02216 58 C 0.04049 -0.00126 0.00376 59 C 0.02381 0.07134 -0.03969 60 C -0.00690 0.03305 0.05564 61 C -0.06915 0.03168 -0.03605 62 C 0.06915 0.03168 -0.03605 63 C 0.00690 0.03305 0.05564 64 C -0.02381 0.07134 -0.03969 65 C -0.04049 -0.00126 0.00376 66 H -0.08624 -0.05648 0.00982 67 H -0.00613 -0.00519 0.01208 68 H -0.03879 -0.00384 0.00565 69 H 0.02815 -0.02090 0.00043 70 H -0.02815 -0.02090 0.00043 71 H 0.03879 -0.00384 0.00565 72 H 0.00613 -0.00519 0.01208 73 H 0.08624 -0.05648 0.00982 74 H 0.08624 0.05648 0.00982 75 H 0.00613 0.00519 0.01208 76 H 0.03879 0.00384 0.00565 77 H -0.02815 0.02090 0.00043 78 H 0.02815 0.02090 0.00043 79 H -0.03879 0.00384 0.00565 80 H -0.00613 0.00519 0.01208 81 H -0.08624 0.05648 0.00982 82 H -0.08538 0.09466 -0.02652 83 H -0.17470 0.00000 0.06999 84 H -0.08538 -0.09466 -0.02652 85 H 0.08538 -0.09466 -0.02652 86 H 0.17470 0.00000 0.06999 87 H 0.08538 0.09466 -0.02652 Positions: 0 H 8.4109 9.7118 8.2261 1 C 9.4836 9.7118 8.2665 2 C 10.7089 9.7118 8.2758 3 C 12.0664 9.7118 8.2804 4 C 13.3041 9.7118 8.2780 5 C 14.6527 9.7118 8.2780 6 C 15.8904 9.7118 8.2804 7 C 17.2480 9.7118 8.2758 8 C 18.4732 9.7118 8.2665 9 H 19.5459 9.7118 8.2261 10 C 6.0967 12.1945 5.1563 11 C 6.7897 13.3986 5.1744 12 C 8.1935 13.4115 5.1395 13 C 8.9395 12.2113 5.0877 14 C 10.3949 12.2033 5.0652 15 C 11.1381 13.4088 5.0777 16 C 12.5175 13.4074 5.0705 17 C 13.2551 12.1970 5.0427 18 C 14.7017 12.1970 5.0427 19 C 15.4393 13.4074 5.0705 20 C 16.8188 13.4088 5.0777 21 C 17.5619 12.2033 5.0652 22 C 19.0173 12.2113 5.0877 23 C 19.7633 13.4115 5.1395 24 C 21.1672 13.3986 5.1744 25 C 21.8601 12.1945 5.1563 26 C 6.1193 9.7118 5.1018 27 C 6.7992 10.9495 5.1019 28 C 8.2444 10.9561 5.0753 29 C 8.9596 9.7118 5.0367 30 C 10.3939 9.7118 5.0114 31 C 11.1057 10.9583 5.0228 32 C 12.5446 10.9565 5.0192 33 C 13.2632 9.7118 4.9959 34 C 14.6936 9.7118 4.9959 35 C 15.4122 10.9565 5.0192 36 C 16.8511 10.9583 5.0228 37 C 17.5629 9.7118 5.0114 38 C 18.9972 9.7118 5.0367 39 C 19.7124 10.9561 5.0753 40 C 21.1576 10.9495 5.1019 41 C 21.8375 9.7118 5.1018 42 C 6.0967 7.2292 5.1563 43 C 6.7992 8.4742 5.1019 44 C 8.2444 8.4676 5.0753 45 C 8.9395 7.2123 5.0877 46 C 10.3949 7.2203 5.0652 47 C 11.1057 8.4654 5.0228 48 C 12.5446 8.4671 5.0192 49 C 13.2551 7.2266 5.0427 50 C 14.7017 7.2266 5.0427 51 C 15.4122 8.4671 5.0192 52 C 16.8511 8.4654 5.0228 53 C 17.5619 7.2203 5.0652 54 C 19.0173 7.2123 5.0877 55 C 19.7124 8.4676 5.0753 56 C 21.1576 8.4742 5.1019 57 C 21.8601 7.2292 5.1563 58 C 6.7897 6.0250 5.1744 59 C 8.1935 6.0121 5.1395 60 C 11.1381 6.0148 5.0777 61 C 12.5175 6.0162 5.0705 62 C 15.4393 6.0162 5.0705 63 C 16.8188 6.0148 5.0777 64 C 19.7633 6.0121 5.1395 65 C 21.1672 6.0250 5.1744 66 H 6.2555 14.3537 5.2158 67 H 8.6952 14.3802 5.1524 68 H 10.6349 14.3762 5.0979 69 H 13.0231 14.3739 5.0843 70 H 14.9338 14.3739 5.0843 71 H 17.3220 14.3762 5.0979 72 H 19.2616 14.3802 5.1524 73 H 21.7013 14.3537 5.2158 74 H 21.7013 5.0700 5.2158 75 H 19.2616 5.0434 5.1524 76 H 17.3220 5.0475 5.0979 77 H 14.9338 5.0498 5.0843 78 H 13.0231 5.0498 5.0843 79 H 10.6349 5.0475 5.0979 80 H 8.6952 5.0434 5.1524 81 H 6.2555 5.0700 5.2158 82 H 5.0042 7.2287 5.1964 83 H 5.0266 9.7118 5.0911 84 H 5.0042 12.1950 5.1964 85 H 22.9526 12.1950 5.1964 86 H 22.9302 9.7118 5.0911 87 H 22.9526 7.2287 5.1964 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:15:19 -1.62 -935.030770 3 6 iter: 2 23:15:34 -2.83 -2.57 -935.088431 2 3 iter: 3 23:15:49 -3.65 -2.82 -935.087975 2 4 iter: 4 23:16:04 -4.25 -3.16 -935.087770 2 3 iter: 5 23:16:19 -4.89 -3.54 -935.088045 2 3 iter: 6 23:16:34 -5.48 -3.97 -935.087640 2 2 iter: 7 23:16:48 -6.08 -4.29 -935.088006 2 2 iter: 8 23:17:03 -6.53 -4.50 -935.088056 1 2 iter: 9 23:17:18 -7.07 -4.92 -935.087997 1 2 iter: 10 23:17:32 -7.51 -5.26 -935.088045 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +667.200058 Potential: -719.210151 External: +0.000000 XC: -890.077038 Entropy (-ST): -0.000335 Local: +6.999254 ------------------------- Free Energy: -935.088213 Zero Kelvin: -935.088045 Fermi Level: -3.13416 Band Eigenvalues Occupancy 0 -21.93323 2.00000 1 -21.69027 2.00000 2 -21.31507 2.00000 3 -21.10991 2.00000 4 -20.86259 2.00000 5 -20.80935 2.00000 6 -20.50623 2.00000 7 -20.08745 2.00000 8 -20.05892 2.00000 9 -19.79323 2.00000 10 -19.60901 2.00000 11 -19.57735 2.00000 12 -19.22296 2.00000 13 -19.21107 2.00000 14 -19.19877 2.00000 15 -19.06573 2.00000 16 -18.84704 2.00000 17 -18.46602 2.00000 18 -18.32310 2.00000 19 -18.27751 2.00000 20 -18.09499 2.00000 21 -17.93093 2.00000 22 -17.84288 2.00000 23 -17.66227 2.00000 24 -17.50810 2.00000 25 -17.47799 2.00000 26 -17.43077 2.00000 27 -17.39201 2.00000 28 -17.28986 2.00000 29 -16.67320 2.00000 30 -16.66968 2.00000 31 -15.85147 2.00000 32 -15.81038 2.00000 33 -15.77934 2.00000 34 -15.40175 2.00000 35 -15.35763 2.00000 36 -15.13355 2.00000 37 -15.06364 2.00000 38 -15.05308 2.00000 39 -14.90283 2.00000 40 -14.82036 2.00000 41 -14.51565 2.00000 42 -14.30841 2.00000 43 -14.25912 2.00000 44 -14.19678 2.00000 45 -13.59646 2.00000 46 -13.54871 2.00000 47 -13.40928 2.00000 48 -13.36099 2.00000 49 -13.06693 2.00000 50 -12.98521 2.00000 51 -12.90964 2.00000 52 -12.72997 2.00000 53 -12.55809 2.00000 54 -12.33286 2.00000 55 -12.30331 2.00000 56 -12.11649 2.00000 57 -12.03134 2.00000 58 -11.88358 2.00000 59 -11.78878 2.00000 60 -11.68842 2.00000 61 -11.66397 2.00000 62 -11.46924 2.00000 63 -11.20265 2.00000 64 -11.08298 2.00000 65 -11.05952 2.00000 66 -10.96825 2.00000 67 -10.89223 2.00000 68 -10.63168 2.00000 69 -10.55355 2.00000 70 -10.44052 2.00000 71 -10.39026 2.00000 72 -10.32777 2.00000 73 -10.27731 2.00000 74 -10.11547 2.00000 75 -10.07111 2.00000 76 -9.85256 2.00000 77 -9.80455 2.00000 78 -9.78331 2.00000 79 -9.75643 2.00000 80 -9.63580 2.00000 81 -9.50468 2.00000 82 -9.46520 2.00000 83 -9.37845 2.00000 84 -9.37373 2.00000 85 -9.35639 2.00000 86 -9.22521 2.00000 87 -9.17093 2.00000 88 -9.15091 2.00000 89 -9.09037 2.00000 90 -9.00047 2.00000 91 -8.85029 2.00000 92 -8.84658 2.00000 93 -8.79821 2.00000 94 -8.76248 2.00000 95 -8.75651 2.00000 96 -8.68087 2.00000 97 -8.60094 2.00000 98 -8.56211 2.00000 99 -8.52679 2.00000 100 -8.40865 2.00000 101 -8.34420 2.00000 102 -8.09439 2.00000 103 -8.04959 2.00000 104 -7.98982 2.00000 105 -7.93151 2.00000 106 -7.87952 2.00000 107 -7.80281 2.00000 108 -7.80013 2.00000 109 -7.79892 2.00000 110 -7.75270 2.00000 111 -7.74092 2.00000 112 -7.58929 2.00000 113 -7.54876 2.00000 114 -7.31714 2.00000 115 -7.08965 2.00000 116 -7.06194 2.00000 117 -7.06194 2.00000 118 -7.04135 2.00000 119 -7.02467 2.00000 120 -6.70490 2.00000 121 -6.67101 2.00000 122 -6.56232 2.00000 123 -6.53421 2.00000 124 -6.49033 2.00000 125 -6.19092 2.00000 126 -6.15882 2.00000 127 -5.78384 2.00000 128 -5.71296 2.00000 129 -5.65041 2.00000 130 -5.54277 2.00000 131 -5.48710 2.00000 132 -5.40741 2.00000 133 -5.25417 2.00000 134 -5.17960 2.00000 135 -4.99544 2.00000 136 -4.80956 2.00000 137 -4.39969 2.00000 138 -4.36109 2.00000 139 -3.20256 1.99786 140 -3.06575 0.00214 141 -2.12166 0.00000 142 -2.11596 0.00000 143 -1.90878 0.00000 144 -1.82684 0.00000 145 -1.29035 0.00000 146 -1.16744 0.00000 147 -1.09459 0.00000 148 -0.95570 0.00000 149 -0.91650 0.00000 150 -0.63813 0.00000 151 -0.57198 0.00000 152 -0.28454 0.00000 153 -0.25572 0.00000 Dipole Moment: [ 1.05551934e-06 1.58034681e-06 -5.90892357e-02] Forces in eV/Ang: 0 H 0.02635 0.00000 0.00700 1 C -0.07943 0.00000 -0.00340 2 C 0.14671 0.00000 0.03520 3 C -0.22581 0.00000 0.00738 4 C 0.24324 0.00000 0.01234 5 C -0.24324 0.00000 0.01234 6 C 0.22581 0.00000 0.00738 7 C -0.14671 0.00000 0.03520 8 C 0.07943 0.00000 -0.00340 9 H -0.02635 0.00000 0.00700 10 C -0.04575 -0.01670 -0.00534 11 C 0.01450 -0.01101 -0.00318 12 C 0.01657 -0.02711 -0.01857 13 C 0.00774 -0.07283 0.05059 14 C 0.01446 -0.04313 -0.06877 15 C -0.05557 -0.04592 0.02776 16 C -0.00393 -0.01644 -0.01823 17 C -0.02209 -0.05106 0.02682 18 C 0.02209 -0.05106 0.02682 19 C 0.00393 -0.01644 -0.01823 20 C 0.05557 -0.04592 0.02776 21 C -0.01446 -0.04313 -0.06877 22 C -0.00774 -0.07283 0.05059 23 C -0.01657 -0.02711 -0.01857 24 C -0.01450 -0.01101 -0.00318 25 C 0.04575 -0.01670 -0.00534 26 C -0.09874 0.00000 -0.05802 27 C -0.02188 -0.00875 0.08731 28 C -0.02434 -0.00728 -0.06186 29 C -0.02052 0.00000 0.04617 30 C -0.02492 0.00000 -0.02840 31 C -0.03260 -0.05603 0.04498 32 C -0.00466 -0.02281 -0.08936 33 C -0.00916 0.00000 0.04592 34 C 0.00916 0.00000 0.04592 35 C 0.00466 -0.02281 -0.08936 36 C 0.03260 -0.05603 0.04498 37 C 0.02492 0.00000 -0.02840 38 C 0.02052 0.00000 0.04617 39 C 0.02434 -0.00728 -0.06186 40 C 0.02188 -0.00875 0.08731 41 C 0.09874 0.00000 -0.05802 42 C -0.04575 0.01670 -0.00534 43 C -0.02188 0.00875 0.08731 44 C -0.02434 0.00728 -0.06186 45 C 0.00774 0.07283 0.05059 46 C 0.01446 0.04313 -0.06877 47 C -0.03260 0.05603 0.04498 48 C -0.00466 0.02281 -0.08936 49 C -0.02209 0.05106 0.02682 50 C 0.02209 0.05106 0.02682 51 C 0.00466 0.02281 -0.08936 52 C 0.03260 0.05603 0.04498 53 C -0.01446 0.04313 -0.06877 54 C -0.00774 0.07283 0.05059 55 C 0.02434 0.00728 -0.06186 56 C 0.02188 0.00875 0.08731 57 C 0.04575 0.01670 -0.00534 58 C 0.01450 0.01101 -0.00318 59 C 0.01657 0.02711 -0.01857 60 C -0.05557 0.04592 0.02776 61 C -0.00393 0.01644 -0.01823 62 C 0.00393 0.01644 -0.01823 63 C 0.05557 0.04592 0.02776 64 C -0.01657 0.02711 -0.01857 65 C -0.01450 0.01101 -0.00318 66 H -0.06770 -0.05825 0.00731 67 H -0.01117 -0.02827 0.00982 68 H -0.02866 -0.02630 0.00755 69 H 0.00701 -0.04625 0.00021 70 H -0.00701 -0.04625 0.00021 71 H 0.02866 -0.02630 0.00755 72 H 0.01117 -0.02827 0.00982 73 H 0.06770 -0.05825 0.00731 74 H 0.06770 0.05825 0.00731 75 H 0.01117 0.02827 0.00982 76 H 0.02866 0.02630 0.00755 77 H -0.00701 0.04625 0.00021 78 H 0.00701 0.04625 0.00021 79 H -0.02866 0.02630 0.00755 80 H -0.01117 0.02827 0.00982 81 H -0.06770 0.05825 0.00731 82 H -0.04842 0.07649 -0.02704 83 H -0.10889 0.00000 0.06320 84 H -0.04842 -0.07649 -0.02704 85 H 0.04842 -0.07649 -0.02704 86 H 0.10889 0.00000 0.06320 87 H 0.04842 0.07649 -0.02704 Positions: 0 H 8.4155 9.7118 8.2263 1 C 9.4878 9.7118 8.2673 2 C 10.7126 9.7118 8.2768 3 C 12.0665 9.7118 8.2807 4 C 13.3072 9.7118 8.2787 5 C 14.6496 9.7118 8.2787 6 C 15.8903 9.7118 8.2807 7 C 17.2442 9.7118 8.2768 8 C 18.4690 9.7118 8.2673 9 H 19.5413 9.7118 8.2263 10 C 6.0942 12.1926 5.1552 11 C 6.7894 13.3951 5.1739 12 C 8.1931 13.4071 5.1385 13 C 8.9398 12.2075 5.0893 14 C 10.3948 12.1998 5.0625 15 C 11.1368 13.4053 5.0786 16 C 12.5168 13.4049 5.0700 17 C 13.2547 12.1943 5.0438 18 C 14.7022 12.1943 5.0438 19 C 15.4400 13.4049 5.0700 20 C 16.8200 13.4053 5.0786 21 C 17.5620 12.1998 5.0625 22 C 19.0171 12.2075 5.0893 23 C 19.7637 13.4071 5.1385 24 C 21.1674 13.3951 5.1739 25 C 21.8626 12.1926 5.1552 26 C 6.1169 9.7118 5.1011 27 C 6.7982 10.9484 5.1052 28 C 8.2436 10.9544 5.0733 29 C 8.9591 9.7118 5.0392 30 C 10.3928 9.7118 5.0094 31 C 11.1050 10.9556 5.0243 32 C 12.5440 10.9548 5.0161 33 C 13.2630 9.7118 4.9972 34 C 14.6938 9.7118 4.9972 35 C 15.4128 10.9548 5.0161 36 C 16.8518 10.9556 5.0243 37 C 17.5640 9.7118 5.0094 38 C 18.9978 9.7118 5.0392 39 C 19.7132 10.9544 5.0733 40 C 21.1586 10.9484 5.1052 41 C 21.8399 9.7118 5.1011 42 C 6.0942 7.2311 5.1552 43 C 6.7982 8.4753 5.1052 44 C 8.2436 8.4692 5.0733 45 C 8.9398 7.2161 5.0893 46 C 10.3948 7.2238 5.0625 47 C 11.1050 8.4680 5.0243 48 C 12.5440 8.4689 5.0161 49 C 13.2547 7.2293 5.0438 50 C 14.7022 7.2293 5.0438 51 C 15.4128 8.4689 5.0161 52 C 16.8518 8.4680 5.0243 53 C 17.5620 7.2238 5.0625 54 C 19.0171 7.2161 5.0893 55 C 19.7132 8.4692 5.0733 56 C 21.1586 8.4753 5.1052 57 C 21.8626 7.2311 5.1552 58 C 6.7894 6.0285 5.1739 59 C 8.1931 6.0166 5.1385 60 C 11.1368 6.0184 5.0786 61 C 12.5168 6.0188 5.0700 62 C 15.4400 6.0188 5.0700 63 C 16.8200 6.0184 5.0786 64 C 19.7637 6.0166 5.1385 65 C 21.1674 6.0285 5.1739 66 H 6.2526 14.3482 5.2164 67 H 8.6934 14.3759 5.1528 68 H 10.6346 14.3733 5.0984 69 H 13.0230 14.3708 5.0842 70 H 14.9338 14.3708 5.0842 71 H 17.3223 14.3733 5.0984 72 H 19.2634 14.3759 5.1528 73 H 21.7043 14.3482 5.2164 74 H 21.7043 5.0755 5.2164 75 H 19.2634 5.0478 5.1528 76 H 17.3223 5.0504 5.0984 77 H 14.9338 5.0529 5.0842 78 H 13.0230 5.0529 5.0842 79 H 10.6346 5.0504 5.0984 80 H 8.6934 5.0478 5.1528 81 H 6.2526 5.0755 5.2164 82 H 5.0008 7.2296 5.1954 83 H 5.0236 9.7118 5.0940 84 H 5.0008 12.1941 5.1954 85 H 22.9560 12.1941 5.1954 86 H 22.9332 9.7118 5.0940 87 H 22.9560 7.2296 5.1954 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:17:50 -1.10 -934.914246 10 8 iter: 2 23:18:05 -2.20 -2.20 -935.090803 9 7 iter: 3 23:18:20 -3.16 -2.52 -935.102245 4 6 iter: 4 23:18:35 -3.49 -2.78 -935.101307 3 4 iter: 5 23:18:50 -4.01 -3.26 -935.103170 3 4 iter: 6 23:19:05 -4.52 -3.49 -935.101692 3 3 iter: 7 23:19:20 -5.06 -3.85 -935.102135 2 2 iter: 8 23:19:35 -5.65 -4.09 -935.102023 1 2 iter: 9 23:19:49 -6.06 -4.37 -935.102074 2 2 iter: 10 23:20:04 -6.47 -4.81 -935.102183 1 1 iter: 11 23:20:19 -6.82 -4.96 -935.102246 1 2 iter: 12 23:20:33 -7.15 -5.27 -935.102213 1 1 iter: 13 23:20:48 -7.46 -5.38 -935.102206 1 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +669.903206 Potential: -721.350972 External: +0.000000 XC: -890.665233 Entropy (-ST): -0.000305 Local: +7.010945 ------------------------- Free Energy: -935.102358 Zero Kelvin: -935.102206 Fermi Level: -3.13185 Band Eigenvalues Occupancy 0 -21.94347 2.00000 1 -21.70216 2.00000 2 -21.32203 2.00000 3 -21.11249 2.00000 4 -20.86787 2.00000 5 -20.81703 2.00000 6 -20.50809 2.00000 7 -20.08965 2.00000 8 -20.06862 2.00000 9 -19.79487 2.00000 10 -19.61915 2.00000 11 -19.58108 2.00000 12 -19.23126 2.00000 13 -19.21040 2.00000 14 -19.20265 2.00000 15 -19.07550 2.00000 16 -18.84960 2.00000 17 -18.47107 2.00000 18 -18.33491 2.00000 19 -18.29253 2.00000 20 -18.09428 2.00000 21 -17.93240 2.00000 22 -17.84033 2.00000 23 -17.65743 2.00000 24 -17.51287 2.00000 25 -17.47494 2.00000 26 -17.43849 2.00000 27 -17.38911 2.00000 28 -17.29115 2.00000 29 -16.68078 2.00000 30 -16.66744 2.00000 31 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-5.78086 2.00000 128 -5.71374 2.00000 129 -5.64659 2.00000 130 -5.53808 2.00000 131 -5.48308 2.00000 132 -5.41507 2.00000 133 -5.25702 2.00000 134 -5.17580 2.00000 135 -4.97923 2.00000 136 -4.79959 2.00000 137 -4.40421 2.00000 138 -4.35777 2.00000 139 -3.20134 1.99808 140 -3.06235 0.00192 141 -2.14299 0.00000 142 -2.13717 0.00000 143 -1.90838 0.00000 144 -1.82195 0.00000 145 -1.28780 0.00000 146 -1.16653 0.00000 147 -1.09128 0.00000 148 -0.95215 0.00000 149 -0.91454 0.00000 150 -0.63362 0.00000 151 -0.57030 0.00000 152 -0.28380 0.00000 153 -0.25468 0.00000 Dipole Moment: [ 1.06189298e-06 1.55880735e-06 -5.73769946e-02] Forces in eV/Ang: 0 H 0.01081 0.00000 0.00633 1 C -0.14371 0.00000 -0.00275 2 C 0.08566 0.00000 0.03011 3 C 0.10202 0.00000 0.01063 4 C -0.19505 0.00000 0.01570 5 C 0.19505 0.00000 0.01570 6 C -0.10202 0.00000 0.01063 7 C -0.08566 0.00000 0.03011 8 C 0.14371 0.00000 -0.00275 9 H -0.01081 0.00000 0.00633 10 C -0.02766 -0.02300 0.01452 11 C -0.01878 -0.01960 -0.00799 12 C 0.00023 -0.00339 -0.00063 13 C -0.01220 -0.02620 -0.00775 14 C -0.00663 -0.01085 0.00186 15 C -0.00943 -0.00650 -0.00198 16 C -0.01334 -0.03873 0.00107 17 C -0.00013 -0.00879 -0.00416 18 C 0.00013 -0.00879 -0.00416 19 C 0.01334 -0.03873 0.00107 20 C 0.00943 -0.00650 -0.00198 21 C 0.00663 -0.01085 0.00186 22 C 0.01220 -0.02620 -0.00775 23 C -0.00023 -0.00339 -0.00063 24 C 0.01878 -0.01960 -0.00799 25 C 0.02766 -0.02300 0.01452 26 C -0.07962 0.00000 -0.00334 27 C -0.05574 -0.01352 0.01776 28 C -0.04568 -0.00540 0.01130 29 C -0.04154 0.00000 -0.02106 30 C -0.01993 0.00000 0.03810 31 C -0.00186 -0.00648 -0.02699 32 C -0.00274 -0.01385 -0.02038 33 C 0.00853 0.00000 0.00253 34 C -0.00853 0.00000 0.00253 35 C 0.00274 -0.01385 -0.02038 36 C 0.00186 -0.00648 -0.02699 37 C 0.01993 0.00000 0.03810 38 C 0.04154 0.00000 -0.02106 39 C 0.04568 -0.00540 0.01130 40 C 0.05574 -0.01352 0.01776 41 C 0.07962 0.00000 -0.00334 42 C -0.02766 0.02300 0.01452 43 C -0.05574 0.01352 0.01776 44 C -0.04568 0.00540 0.01130 45 C -0.01220 0.02620 -0.00775 46 C -0.00663 0.01085 0.00186 47 C -0.00186 0.00648 -0.02699 48 C -0.00274 0.01385 -0.02038 49 C -0.00013 0.00879 -0.00416 50 C 0.00013 0.00879 -0.00416 51 C 0.00274 0.01385 -0.02038 52 C 0.00186 0.00648 -0.02699 53 C 0.00663 0.01085 0.00186 54 C 0.01220 0.02620 -0.00775 55 C 0.04568 0.00540 0.01130 56 C 0.05574 0.01352 0.01776 57 C 0.02766 0.02300 0.01452 58 C -0.01878 0.01960 -0.00799 59 C 0.00023 0.00339 -0.00063 60 C -0.00943 0.00650 -0.00198 61 C -0.01334 0.03873 0.00107 62 C 0.01334 0.03873 0.00107 63 C 0.00943 0.00650 -0.00198 64 C -0.00023 0.00339 -0.00063 65 C 0.01878 0.01960 -0.00799 66 H -0.05003 -0.03283 0.00325 67 H 0.00599 -0.01512 0.00536 68 H -0.03541 -0.03356 0.00882 69 H 0.00169 -0.04209 0.00116 70 H -0.00169 -0.04209 0.00116 71 H 0.03541 -0.03356 0.00882 72 H -0.00599 -0.01512 0.00536 73 H 0.05003 -0.03283 0.00325 74 H 0.05003 0.03283 0.00325 75 H -0.00599 0.01512 0.00536 76 H 0.03541 0.03356 0.00882 77 H -0.00169 0.04209 0.00116 78 H 0.00169 0.04209 0.00116 79 H -0.03541 0.03356 0.00882 80 H 0.00599 0.01512 0.00536 81 H -0.05003 0.03283 0.00325 82 H -0.01725 0.07895 -0.02896 83 H -0.08130 0.00000 0.05485 84 H -0.01725 -0.07895 -0.02896 85 H 0.01725 -0.07895 -0.02896 86 H 0.08130 0.00000 0.05485 87 H 0.01725 0.07895 -0.02896 Positions: 0 H 8.4192 9.7118 8.2266 1 C 9.4906 9.7118 8.2681 2 C 10.7155 9.7118 8.2777 3 C 12.0678 9.7118 8.2810 4 C 13.3078 9.7118 8.2794 5 C 14.6491 9.7118 8.2794 6 C 15.8890 9.7118 8.2810 7 C 17.2413 9.7118 8.2777 8 C 18.4662 9.7118 8.2681 9 H 19.5376 9.7118 8.2266 10 C 6.0921 12.1906 5.1546 11 C 6.7886 13.3920 5.1734 12 C 8.1926 13.4036 5.1380 13 C 8.9396 12.2047 5.0897 14 C 10.3945 12.1974 5.0612 15 C 11.1363 13.4028 5.0790 16 C 12.5161 13.4021 5.0698 17 C 13.2545 12.1925 5.0442 18 C 14.7023 12.1925 5.0442 19 C 15.4407 13.4021 5.0698 20 C 16.8205 13.4028 5.0790 21 C 17.5623 12.1974 5.0612 22 C 19.0172 12.2047 5.0897 23 C 19.7643 13.4036 5.1380 24 C 21.1682 13.3920 5.1734 25 C 21.8647 12.1906 5.1546 26 C 6.1148 9.7118 5.1014 27 C 6.7966 10.9473 5.1071 28 C 8.2424 10.9531 5.0728 29 C 8.9581 9.7118 5.0401 30 C 10.3919 9.7118 5.0090 31 C 11.1049 10.9540 5.0244 32 C 12.5435 10.9534 5.0145 33 C 13.2632 9.7118 4.9977 34 C 14.6936 9.7118 4.9977 35 C 15.4133 10.9534 5.0145 36 C 16.8520 10.9540 5.0244 37 C 17.5649 9.7118 5.0090 38 C 18.9987 9.7118 5.0401 39 C 19.7144 10.9531 5.0728 40 C 21.1603 10.9473 5.1071 41 C 21.8420 9.7118 5.1014 42 C 6.0921 7.2330 5.1546 43 C 6.7966 8.4763 5.1071 44 C 8.2424 8.4706 5.0728 45 C 8.9396 7.2190 5.0897 46 C 10.3945 7.2263 5.0612 47 C 11.1049 8.4696 5.0244 48 C 12.5435 8.4703 5.0145 49 C 13.2545 7.2311 5.0442 50 C 14.7023 7.2311 5.0442 51 C 15.4133 8.4703 5.0145 52 C 16.8520 8.4696 5.0244 53 C 17.5623 7.2263 5.0612 54 C 19.0172 7.2190 5.0897 55 C 19.7144 8.4706 5.0728 56 C 21.1603 8.4763 5.1071 57 C 21.8647 7.2330 5.1546 58 C 6.7886 6.0317 5.1734 59 C 8.1926 6.0200 5.1380 60 C 11.1363 6.0208 5.0790 61 C 12.5161 6.0215 5.0698 62 C 15.4407 6.0215 5.0698 63 C 16.8205 6.0208 5.0790 64 C 19.7643 6.0200 5.1380 65 C 21.1682 6.0317 5.1734 66 H 6.2501 14.3436 5.2169 67 H 8.6921 14.3722 5.1531 68 H 10.6341 14.3705 5.0989 69 H 13.0228 14.3680 5.0842 70 H 14.9340 14.3680 5.0842 71 H 17.3228 14.3705 5.0989 72 H 19.2648 14.3722 5.1531 73 H 21.7067 14.3436 5.2169 74 H 21.7067 5.0801 5.2169 75 H 19.2648 5.0515 5.1531 76 H 17.3228 5.0531 5.0989 77 H 14.9340 5.0557 5.0842 78 H 13.0228 5.0557 5.0842 79 H 10.6341 5.0531 5.0989 80 H 8.6921 5.0515 5.1531 81 H 6.2501 5.0801 5.2169 82 H 4.9984 7.2307 5.1944 83 H 5.0212 9.7118 5.0966 84 H 4.9984 12.1930 5.1944 85 H 22.9584 12.1930 5.1944 86 H 22.9356 9.7118 5.0966 87 H 22.9584 7.2307 5.1944 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C CC C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:21:06 -1.36 -935.002947 9 8 iter: 2 23:21:21 -2.45 -2.33 -935.105333 8 7 iter: 3 23:21:36 -3.43 -2.65 -935.110304 4 5 iter: 4 23:21:51 -3.70 -2.92 -935.110652 3 5 iter: 5 23:22:06 -4.22 -3.44 -935.110335 3 3 iter: 6 23:22:21 -4.82 -3.66 -935.110275 2 3 iter: 7 23:22:36 -5.40 -3.99 -935.110271 2 2 iter: 8 23:22:51 -5.91 -4.26 -935.110216 2 2 iter: 9 23:23:06 -6.31 -4.55 -935.110221 2 2 iter: 10 23:23:20 -6.68 -4.96 -935.110328 1 1 iter: 11 23:23:35 -7.07 -5.08 -935.110487 1 1 iter: 12 23:23:49 -7.42 -5.25 -935.110402 1 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +672.447608 Potential: -723.359416 External: +0.000000 XC: -891.219270 Entropy (-ST): -0.000281 Local: +7.020817 ------------------------- Free Energy: -935.110543 Zero Kelvin: -935.110402 Fermi Level: -3.13005 Band Eigenvalues Occupancy 0 -21.95070 2.00000 1 -21.70949 2.00000 2 -21.32815 2.00000 3 -21.11552 2.00000 4 -20.87137 2.00000 5 -20.82384 2.00000 6 -20.51050 2.00000 7 -20.09286 2.00000 8 -20.07592 2.00000 9 -19.79736 2.00000 10 -19.62710 2.00000 11 -19.58301 2.00000 12 -19.23914 2.00000 13 -19.21135 2.00000 14 -19.20624 2.00000 15 -19.08248 2.00000 16 -18.85222 2.00000 17 -18.47642 2.00000 18 -18.34483 2.00000 19 -18.29638 2.00000 20 -18.09422 2.00000 21 -17.93345 2.00000 22 -17.83852 2.00000 23 -17.65503 2.00000 24 -17.51743 2.00000 25 -17.47307 2.00000 26 -17.44791 2.00000 27 -17.39263 2.00000 28 -17.29320 2.00000 29 -16.68703 2.00000 30 -16.66829 2.00000 31 -15.85111 2.00000 32 -15.81498 2.00000 33 -15.80952 2.00000 34 -15.40904 2.00000 35 -15.36829 2.00000 36 -15.14281 2.00000 37 -15.06463 2.00000 38 -15.05059 2.00000 39 -14.91103 2.00000 40 -14.82339 2.00000 41 -14.53355 2.00000 42 -14.32076 2.00000 43 -14.26748 2.00000 44 -14.19499 2.00000 45 -13.60497 2.00000 46 -13.54313 2.00000 47 -13.39978 2.00000 48 -13.37952 2.00000 49 -13.07868 2.00000 50 -12.98136 2.00000 51 -12.90232 2.00000 52 -12.73468 2.00000 53 -12.56857 2.00000 54 -12.33282 2.00000 55 -12.30777 2.00000 56 -12.12742 2.00000 57 -12.04407 2.00000 58 -11.89225 2.00000 59 -11.80211 2.00000 60 -11.69620 2.00000 61 -11.67010 2.00000 62 -11.46293 2.00000 63 -11.19552 2.00000 64 -11.08603 2.00000 65 -11.05934 2.00000 66 -10.97737 2.00000 67 -10.88093 2.00000 68 -10.62359 2.00000 69 -10.56602 2.00000 70 -10.44362 2.00000 71 -10.39719 2.00000 72 -10.32387 2.00000 73 -10.27325 2.00000 74 -10.12865 2.00000 75 -10.08322 2.00000 76 -9.85852 2.00000 77 -9.81892 2.00000 78 -9.77599 2.00000 79 -9.75182 2.00000 80 -9.64549 2.00000 81 -9.49438 2.00000 82 -9.48305 2.00000 83 -9.39062 2.00000 84 -9.38095 2.00000 85 -9.36024 2.00000 86 -9.20333 2.00000 87 -9.17828 2.00000 88 -9.15427 2.00000 89 -9.08761 2.00000 90 -9.00576 2.00000 91 -8.85561 2.00000 92 -8.82875 2.00000 93 -8.80555 2.00000 94 -8.76605 2.00000 95 -8.76555 2.00000 96 -8.68906 2.00000 97 -8.61655 2.00000 98 -8.57720 2.00000 99 -8.52608 2.00000 100 -8.41078 2.00000 101 -8.33917 2.00000 102 -8.09657 2.00000 103 -8.03966 2.00000 104 -8.00218 2.00000 105 -7.93660 2.00000 106 -7.87551 2.00000 107 -7.81073 2.00000 108 -7.80730 2.00000 109 -7.80622 2.00000 110 -7.76630 2.00000 111 -7.75224 2.00000 112 -7.59114 2.00000 113 -7.53121 2.00000 114 -7.32242 2.00000 115 -7.10331 2.00000 116 -7.07451 2.00000 117 -7.05010 2.00000 118 -7.03900 2.00000 119 -7.02866 2.00000 120 -6.71358 2.00000 121 -6.66277 2.00000 122 -6.56230 2.00000 123 -6.54530 2.00000 124 -6.50185 2.00000 125 -6.19620 2.00000 126 -6.17420 2.00000 127 -5.77938 2.00000 128 -5.71361 2.00000 129 -5.64377 2.00000 130 -5.53411 2.00000 131 -5.48070 2.00000 132 -5.42135 2.00000 133 -5.26037 2.00000 134 -5.17594 2.00000 135 -4.97843 2.00000 136 -4.79962 2.00000 137 -4.40714 2.00000 138 -4.35677 2.00000 139 -3.20046 1.99825 140 -3.05963 0.00175 141 -2.14421 0.00000 142 -2.13806 0.00000 143 -1.90736 0.00000 144 -1.81961 0.00000 145 -1.28415 0.00000 146 -1.16425 0.00000 147 -1.09066 0.00000 148 -0.94906 0.00000 149 -0.91315 0.00000 150 -0.63012 0.00000 151 -0.56938 0.00000 152 -0.28300 0.00000 153 -0.25294 0.00000 Dipole Moment: [ 1.06477053e-06 1.53824774e-06 -5.59884665e-02] Forces in eV/Ang: 0 H -0.01823 0.00000 0.00607 1 C -0.11415 0.00000 -0.00169 2 C 0.01038 0.00000 0.02533 3 C 0.10194 0.00000 0.01443 4 C -0.17499 0.00000 0.01520 5 C 0.17499 0.00000 0.01520 6 C -0.10194 0.00000 0.01443 7 C -0.01038 0.00000 0.02533 8 C 0.11415 0.00000 -0.00169 9 H 0.01823 0.00000 0.00607 10 C -0.02450 -0.01774 0.02151 11 C -0.02589 -0.00939 -0.00635 12 C -0.01914 0.01358 0.00809 13 C -0.02679 -0.00138 -0.02559 14 C -0.00655 0.01933 0.03197 15 C -0.01860 -0.00378 -0.01288 16 C 0.00481 -0.01301 0.00970 17 C -0.00066 -0.00922 -0.01858 18 C 0.00066 -0.00922 -0.01858 19 C -0.00481 -0.01301 0.00970 20 C 0.01860 -0.00378 -0.01288 21 C 0.00655 0.01933 0.03197 22 C 0.02679 -0.00138 -0.02559 23 C 0.01914 0.01358 0.00809 24 C 0.02589 -0.00939 -0.00635 25 C 0.02450 -0.01774 0.02151 26 C -0.07726 0.00000 0.01955 27 C -0.05107 -0.01413 -0.01527 28 C -0.05640 0.00165 0.03764 29 C -0.04288 0.00000 -0.04094 30 C -0.01207 0.00000 0.05116 31 C -0.00830 0.00778 -0.04904 32 C 0.01777 0.00737 0.00887 33 C -0.00468 0.00000 -0.01751 34 C 0.00468 0.00000 -0.01751 35 C -0.01777 0.00737 0.00887 36 C 0.00830 0.00778 -0.04904 37 C 0.01207 0.00000 0.05116 38 C 0.04288 0.00000 -0.04094 39 C 0.05640 0.00165 0.03764 40 C 0.05107 -0.01413 -0.01527 41 C 0.07726 0.00000 0.01955 42 C -0.02450 0.01774 0.02151 43 C -0.05107 0.01413 -0.01527 44 C -0.05640 -0.00165 0.03764 45 C -0.02679 0.00138 -0.02559 46 C -0.00655 -0.01933 0.03197 47 C -0.00830 -0.00778 -0.04904 48 C 0.01777 -0.00737 0.00887 49 C -0.00066 0.00922 -0.01858 50 C 0.00066 0.00922 -0.01858 51 C -0.01777 -0.00737 0.00887 52 C 0.00830 -0.00778 -0.04904 53 C 0.00655 -0.01933 0.03197 54 C 0.02679 0.00138 -0.02559 55 C 0.05640 -0.00165 0.03764 56 C 0.05107 0.01413 -0.01527 57 C 0.02450 0.01774 0.02151 58 C -0.02589 0.00939 -0.00635 59 C -0.01914 -0.01358 0.00809 60 C -0.01860 0.00378 -0.01288 61 C 0.00481 0.01301 0.00970 62 C -0.00481 0.01301 0.00970 63 C 0.01860 0.00378 -0.01288 64 C 0.01914 -0.01358 0.00809 65 C 0.02589 0.00939 -0.00635 66 H -0.03942 -0.01872 0.00041 67 H 0.01661 -0.00046 0.00244 68 H -0.03771 -0.02624 0.00885 69 H -0.00461 -0.04575 0.00235 70 H 0.00461 -0.04575 0.00235 71 H 0.03771 -0.02624 0.00885 72 H -0.01661 -0.00046 0.00244 73 H 0.03942 -0.01872 0.00041 74 H 0.03942 0.01872 0.00041 75 H -0.01661 0.00046 0.00244 76 H 0.03771 0.02624 0.00885 77 H 0.00461 0.04575 0.00235 78 H -0.00461 0.04575 0.00235 79 H -0.03771 0.02624 0.00885 80 H 0.01661 0.00046 0.00244 81 H -0.03942 0.01872 0.00041 82 H -0.00455 0.08015 -0.02896 83 H -0.06714 0.00000 0.04865 84 H -0.00455 -0.08015 -0.02896 85 H 0.00455 -0.08015 -0.02896 86 H 0.06714 0.00000 0.04865 87 H 0.00455 0.08015 -0.02896 Positions: 0 H 8.4217 9.7118 8.2269 1 C 9.4919 9.7118 8.2687 2 C 10.7174 9.7118 8.2792 3 C 12.0690 9.7118 8.2817 4 C 13.3077 9.7118 8.2803 5 C 14.6491 9.7118 8.2803 6 C 15.8878 9.7118 8.2817 7 C 17.2394 9.7118 8.2792 8 C 18.4649 9.7118 8.2687 9 H 19.5351 9.7118 8.2269 10 C 6.0896 12.1885 5.1545 11 C 6.7874 13.3890 5.1728 12 C 8.1917 13.4008 5.1376 13 C 8.9389 12.2021 5.0898 14 C 10.3940 12.1955 5.0606 15 C 11.1353 13.4004 5.0791 16 C 12.5156 13.3995 5.0698 17 C 13.2544 12.1906 5.0443 18 C 14.7025 12.1906 5.0443 19 C 15.4413 13.3995 5.0698 20 C 16.8215 13.4004 5.0791 21 C 17.5628 12.1955 5.0606 22 C 19.0179 12.2021 5.0898 23 C 19.7652 13.4008 5.1376 24 C 21.1694 13.3890 5.1728 25 C 21.8672 12.1885 5.1545 26 C 6.1111 9.7118 5.1018 27 C 6.7940 10.9461 5.1087 28 C 8.2401 10.9519 5.0729 29 C 8.9563 9.7118 5.0403 30 C 10.3907 9.7118 5.0095 31 C 11.1045 10.9527 5.0236 32 C 12.5434 10.9522 5.0129 33 C 13.2631 9.7118 4.9979 34 C 14.6937 9.7118 4.9979 35 C 15.4134 10.9522 5.0129 36 C 16.8524 10.9527 5.0236 37 C 17.5661 9.7118 5.0095 38 C 19.0005 9.7118 5.0403 39 C 19.7167 10.9519 5.0729 40 C 21.1628 10.9461 5.1087 41 C 21.8458 9.7118 5.1018 42 C 6.0896 7.2351 5.1545 43 C 6.7940 8.4775 5.1087 44 C 8.2401 8.4718 5.0729 45 C 8.9389 7.2216 5.0898 46 C 10.3940 7.2281 5.0606 47 C 11.1045 8.4710 5.0236 48 C 12.5434 8.4714 5.0129 49 C 13.2544 7.2330 5.0443 50 C 14.7025 7.2330 5.0443 51 C 15.4134 8.4714 5.0129 52 C 16.8524 8.4710 5.0236 53 C 17.5628 7.2281 5.0606 54 C 19.0179 7.2216 5.0898 55 C 19.7167 8.4718 5.0729 56 C 21.1628 8.4775 5.1087 57 C 21.8672 7.2351 5.1545 58 C 6.7874 6.0346 5.1728 59 C 8.1917 6.0228 5.1376 60 C 11.1353 6.0232 5.0791 61 C 12.5156 6.0241 5.0698 62 C 15.4413 6.0241 5.0698 63 C 16.8215 6.0232 5.0791 64 C 19.7652 6.0228 5.1376 65 C 21.1694 6.0346 5.1728 66 H 6.2469 14.3391 5.2174 67 H 8.6912 14.3689 5.1534 68 H 10.6327 14.3675 5.0995 69 H 13.0227 14.3645 5.0842 70 H 14.9342 14.3645 5.0842 71 H 17.3241 14.3675 5.0995 72 H 19.2656 14.3689 5.1534 73 H 21.7099 14.3391 5.2174 74 H 21.7099 5.0846 5.2174 75 H 19.2656 5.0547 5.1534 76 H 17.3241 5.0561 5.0995 77 H 14.9342 5.0592 5.0842 78 H 13.0227 5.0592 5.0842 79 H 10.6327 5.0561 5.0995 80 H 8.6912 5.0547 5.1534 81 H 6.2469 5.0846 5.2174 82 H 4.9959 7.2336 5.1928 83 H 5.0172 9.7118 5.1001 84 H 4.9959 12.1900 5.1928 85 H 22.9609 12.1900 5.1928 86 H 22.9396 9.7118 5.1001 87 H 22.9609 7.2336 5.1928 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:24:07 -1.35 -935.007463 8 10 iter: 2 23:24:23 -2.44 -2.33 -935.116186 8 10 iter: 3 23:24:38 -3.43 -2.61 -935.117816 2 5 iter: 4 23:24:53 -3.68 -2.86 -935.119195 3 6 iter: 5 23:25:08 -4.10 -3.27 -935.118503 3 3 iter: 6 23:25:23 -4.70 -3.56 -935.118518 2 3 iter: 7 23:25:38 -5.23 -3.88 -935.118574 2 3 iter: 8 23:25:53 -5.81 -4.23 -935.118558 2 2 iter: 9 23:26:07 -6.19 -4.56 -935.118755 2 2 iter: 10 23:26:22 -6.63 -4.82 -935.118804 2 2 iter: 11 23:26:37 -7.00 -5.06 -935.118569 1 1 iter: 12 23:26:52 -7.38 -5.43 -935.118767 1 1 iter: 13 23:27:06 -7.70 -5.52 -935.118872 1 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +674.295866 Potential: -724.813375 External: +0.000000 XC: -891.631472 Entropy (-ST): -0.000253 Local: +7.030236 ------------------------- Free Energy: -935.118999 Zero Kelvin: -935.118872 Fermi Level: -3.12875 Band Eigenvalues Occupancy 0 -21.95608 2.00000 1 -21.71375 2.00000 2 -21.33327 2.00000 3 -21.11798 2.00000 4 -20.87301 2.00000 5 -20.82930 2.00000 6 -20.51204 2.00000 7 -20.09524 2.00000 8 -20.08226 2.00000 9 -19.79864 2.00000 10 -19.63282 2.00000 11 -19.58317 2.00000 12 -19.24601 2.00000 13 -19.21089 2.00000 14 -19.20990 2.00000 15 -19.08661 2.00000 16 -18.85315 2.00000 17 -18.47978 2.00000 18 -18.35336 2.00000 19 -18.29622 2.00000 20 -18.09313 2.00000 21 -17.93391 2.00000 22 -17.83632 2.00000 23 -17.65365 2.00000 24 -17.51951 2.00000 25 -17.46996 2.00000 26 -17.45820 2.00000 27 -17.39704 2.00000 28 -17.29298 2.00000 29 -16.69453 2.00000 30 -16.66731 2.00000 31 -15.85055 2.00000 32 -15.81652 2.00000 33 -15.80914 2.00000 34 -15.41301 2.00000 35 -15.37145 2.00000 36 -15.14864 2.00000 37 -15.06465 2.00000 38 -15.04875 2.00000 39 -14.91407 2.00000 40 -14.82333 2.00000 41 -14.54107 2.00000 42 -14.32583 2.00000 43 -14.27107 2.00000 44 -14.19283 2.00000 45 -13.61120 2.00000 46 -13.54263 2.00000 47 -13.39630 2.00000 48 -13.38609 2.00000 49 -13.08548 2.00000 50 -12.98106 2.00000 51 -12.89863 2.00000 52 -12.73600 2.00000 53 -12.57242 2.00000 54 -12.33392 2.00000 55 -12.30880 2.00000 56 -12.13379 2.00000 57 -12.05036 2.00000 58 -11.89612 2.00000 59 -11.80849 2.00000 60 -11.70037 2.00000 61 -11.67420 2.00000 62 -11.46095 2.00000 63 -11.19245 2.00000 64 -11.08770 2.00000 65 -11.06050 2.00000 66 -10.98161 2.00000 67 -10.87569 2.00000 68 -10.62085 2.00000 69 -10.56848 2.00000 70 -10.44833 2.00000 71 -10.39960 2.00000 72 -10.32216 2.00000 73 -10.27238 2.00000 74 -10.13264 2.00000 75 -10.08811 2.00000 76 -9.86122 2.00000 77 -9.82199 2.00000 78 -9.77014 2.00000 79 -9.75055 2.00000 80 -9.65207 2.00000 81 -9.48998 2.00000 82 -9.48923 2.00000 83 -9.39540 2.00000 84 -9.38367 2.00000 85 -9.36268 2.00000 86 -9.19377 2.00000 87 -9.18116 2.00000 88 -9.15536 2.00000 89 -9.08813 2.00000 90 -9.00887 2.00000 91 -8.85648 2.00000 92 -8.82005 2.00000 93 -8.80879 2.00000 94 -8.77203 2.00000 95 -8.77121 2.00000 96 -8.69428 2.00000 97 -8.62187 2.00000 98 -8.58264 2.00000 99 -8.52777 2.00000 100 -8.41169 2.00000 101 -8.33597 2.00000 102 -8.09997 2.00000 103 -8.03521 2.00000 104 -8.00696 2.00000 105 -7.93829 2.00000 106 -7.87441 2.00000 107 -7.81294 2.00000 108 -7.81055 2.00000 109 -7.80777 2.00000 110 -7.77372 2.00000 111 -7.75502 2.00000 112 -7.59141 2.00000 113 -7.52461 2.00000 114 -7.32264 2.00000 115 -7.10989 2.00000 116 -7.08089 2.00000 117 -7.04467 2.00000 118 -7.03748 2.00000 119 -7.03003 2.00000 120 -6.71674 2.00000 121 -6.66001 2.00000 122 -6.56156 2.00000 123 -6.54421 2.00000 124 -6.50128 2.00000 125 -6.19819 2.00000 126 -6.18081 2.00000 127 -5.77651 2.00000 128 -5.71284 2.00000 129 -5.64060 2.00000 130 -5.53043 2.00000 131 -5.47746 2.00000 132 -5.42906 2.00000 133 -5.26307 2.00000 134 -5.17565 2.00000 135 -4.98096 2.00000 136 -4.80154 2.00000 137 -4.41198 2.00000 138 -4.35466 2.00000 139 -3.20035 1.99845 140 -3.05716 0.00155 141 -2.14266 0.00000 142 -2.13632 0.00000 143 -1.90835 0.00000 144 -1.81576 0.00000 145 -1.28278 0.00000 146 -1.16420 0.00000 147 -1.08895 0.00000 148 -0.94635 0.00000 149 -0.91246 0.00000 150 -0.62722 0.00000 151 -0.56938 0.00000 152 -0.28366 0.00000 153 -0.25405 0.00000 Dipole Moment: [ 1.07169565e-06 1.52046223e-06 -5.48558838e-02] Forces in eV/Ang: 0 H -0.05918 0.00000 0.00529 1 C -0.01853 0.00000 0.00188 2 C -0.08069 0.00000 0.01929 3 C 0.03254 0.00000 0.01870 4 C -0.06833 0.00000 0.01346 5 C 0.06833 0.00000 0.01346 6 C -0.03254 0.00000 0.01870 7 C 0.08069 0.00000 0.01929 8 C 0.01853 0.00000 0.00188 9 H 0.05918 0.00000 0.00529 10 C -0.01047 -0.00615 0.02246 11 C -0.04170 -0.00210 -0.00078 12 C -0.03028 0.01963 0.01473 13 C -0.04260 0.02935 -0.02824 14 C -0.02427 0.01560 0.04352 15 C 0.00437 0.00608 -0.01591 16 C -0.00757 -0.01243 0.01358 17 C 0.00643 0.01060 -0.02828 18 C -0.00643 0.01060 -0.02828 19 C 0.00757 -0.01243 0.01358 20 C -0.00437 0.00608 -0.01591 21 C 0.02427 0.01560 0.04352 22 C 0.04260 0.02935 -0.02824 23 C 0.03028 0.01963 0.01473 24 C 0.04170 -0.00210 -0.00078 25 C 0.01047 -0.00615 0.02246 26 C -0.05179 0.00000 0.03861 27 C -0.04296 -0.01018 -0.04142 28 C -0.04381 0.00460 0.04728 29 C -0.03931 0.00000 -0.03916 30 C -0.01073 0.00000 0.03529 31 C -0.00346 0.02499 -0.04992 32 C 0.00087 0.00917 0.02973 33 C 0.00225 0.00000 -0.03444 34 C -0.00225 0.00000 -0.03444 35 C -0.00087 0.00917 0.02973 36 C 0.00346 0.02499 -0.04992 37 C 0.01073 0.00000 0.03529 38 C 0.03931 0.00000 -0.03916 39 C 0.04381 0.00460 0.04728 40 C 0.04296 -0.01018 -0.04142 41 C 0.05179 0.00000 0.03861 42 C -0.01047 0.00615 0.02246 43 C -0.04296 0.01018 -0.04142 44 C -0.04381 -0.00460 0.04728 45 C -0.04260 -0.02935 -0.02824 46 C -0.02427 -0.01560 0.04352 47 C -0.00346 -0.02499 -0.04992 48 C 0.00087 -0.00917 0.02973 49 C 0.00643 -0.01060 -0.02828 50 C -0.00643 -0.01060 -0.02828 51 C -0.00087 -0.00917 0.02973 52 C 0.00346 -0.02499 -0.04992 53 C 0.02427 -0.01560 0.04352 54 C 0.04260 -0.02935 -0.02824 55 C 0.04381 -0.00460 0.04728 56 C 0.04296 0.01018 -0.04142 57 C 0.01047 0.00615 0.02246 58 C -0.04170 0.00210 -0.00078 59 C -0.03028 -0.01963 0.01473 60 C 0.00437 -0.00608 -0.01591 61 C -0.00757 0.01243 0.01358 62 C 0.00757 0.01243 0.01358 63 C -0.00437 -0.00608 -0.01591 64 C 0.03028 -0.01963 0.01473 65 C 0.04170 0.00210 -0.00078 66 H -0.02803 -0.00050 -0.00419 67 H 0.01802 0.01007 0.00001 68 H -0.03721 -0.01540 0.00844 69 H 0.00006 -0.02708 0.00438 70 H -0.00006 -0.02708 0.00438 71 H 0.03721 -0.01540 0.00844 72 H -0.01802 0.01007 0.00001 73 H 0.02803 -0.00050 -0.00419 74 H 0.02803 0.00050 -0.00419 75 H -0.01802 -0.01007 0.00001 76 H 0.03721 0.01540 0.00844 77 H -0.00006 0.02708 0.00438 78 H 0.00006 0.02708 0.00438 79 H -0.03721 0.01540 0.00844 80 H 0.01802 -0.01007 0.00001 81 H -0.02803 0.00050 -0.00419 82 H -0.00464 0.06971 -0.02565 83 H -0.05467 0.00000 0.04004 84 H -0.00464 -0.06971 -0.02565 85 H 0.00464 -0.06971 -0.02565 86 H 0.05467 0.00000 0.04004 87 H 0.00464 0.06971 -0.02565 Positions: 0 H 8.4217 9.7118 8.2274 1 C 9.4914 9.7118 8.2692 2 C 10.7174 9.7118 8.2813 3 C 12.0694 9.7118 8.2828 4 C 13.3070 9.7118 8.2816 5 C 14.6498 9.7118 8.2816 6 C 15.8875 9.7118 8.2828 7 C 17.2394 9.7118 8.2813 8 C 18.4654 9.7118 8.2692 9 H 19.5351 9.7118 8.2274 10 C 6.0871 12.1867 5.1551 11 C 6.7855 13.3868 5.1723 12 C 8.1905 13.3992 5.1375 13 C 8.9373 12.2003 5.0896 14 C 10.3930 12.1940 5.0606 15 C 11.1343 13.3986 5.0791 16 C 12.5146 13.3968 5.0699 17 C 13.2543 12.1892 5.0439 18 C 14.7026 12.1892 5.0439 19 C 15.4422 13.3968 5.0699 20 C 16.8225 13.3986 5.0791 21 C 17.5638 12.1940 5.0606 22 C 19.0195 12.2003 5.0896 23 C 19.7664 13.3992 5.1375 24 C 21.1714 13.3868 5.1723 25 C 21.8697 12.1867 5.1551 26 C 6.1056 9.7118 5.1024 27 C 6.7904 10.9448 5.1097 28 C 8.2368 10.9510 5.0736 29 C 8.9535 9.7118 5.0398 30 C 10.3891 9.7118 5.0108 31 C 11.1039 10.9519 5.0221 32 C 12.5432 10.9513 5.0115 33 C 13.2632 9.7118 4.9977 34 C 14.6936 9.7118 4.9977 35 C 15.4137 10.9513 5.0115 36 C 16.8529 10.9519 5.0221 37 C 17.5678 9.7118 5.0108 38 C 19.0033 9.7118 5.0398 39 C 19.7200 10.9510 5.0736 40 C 21.1664 10.9448 5.1097 41 C 21.8512 9.7118 5.1024 42 C 6.0871 7.2370 5.1551 43 C 6.7904 8.4788 5.1097 44 C 8.2368 8.4727 5.0736 45 C 8.9373 7.2233 5.0896 46 C 10.3930 7.2296 5.0606 47 C 11.1039 8.4718 5.0221 48 C 12.5432 8.4724 5.0115 49 C 13.2543 7.2344 5.0439 50 C 14.7026 7.2344 5.0439 51 C 15.4137 8.4724 5.0115 52 C 16.8529 8.4718 5.0221 53 C 17.5638 7.2296 5.0606 54 C 19.0195 7.2233 5.0896 55 C 19.7200 8.4727 5.0736 56 C 21.1664 8.4788 5.1097 57 C 21.8697 7.2370 5.1551 58 C 6.7855 6.0369 5.1723 59 C 8.1905 6.0244 5.1375 60 C 11.1343 6.0250 5.0791 61 C 12.5146 6.0268 5.0699 62 C 15.4422 6.0268 5.0699 63 C 16.8225 6.0250 5.0791 64 C 19.7664 6.0244 5.1375 65 C 21.1714 6.0369 5.1723 66 H 6.2429 14.3352 5.2177 67 H 8.6912 14.3667 5.1538 68 H 10.6302 14.3646 5.1003 69 H 13.0227 14.3607 5.0843 70 H 14.9342 14.3607 5.0843 71 H 17.3266 14.3646 5.1003 72 H 19.2657 14.3667 5.1538 73 H 21.7139 14.3352 5.2177 74 H 21.7139 5.0884 5.2177 75 H 19.2657 5.0570 5.1538 76 H 17.3266 5.0590 5.1003 77 H 14.9342 5.0630 5.0843 78 H 13.0227 5.0630 5.0843 79 H 10.6302 5.0590 5.1003 80 H 8.6912 5.0570 5.1538 81 H 6.2429 5.0884 5.2177 82 H 4.9935 7.2390 5.1905 83 H 5.0112 9.7118 5.1046 84 H 4.9935 12.1847 5.1905 85 H 22.9633 12.1847 5.1905 86 H 22.9456 9.7118 5.1046 87 H 22.9633 7.2390 5.1905 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:27:24 -1.29 -935.007324 6 11 iter: 2 23:27:40 -2.37 -2.29 -935.126831 8 12 iter: 3 23:27:56 -3.34 -2.55 -935.126059 4 7 iter: 4 23:28:11 -3.55 -2.79 -935.125391 3 7 iter: 5 23:28:26 -4.01 -3.25 -935.126238 2 3 iter: 6 23:28:41 -4.70 -3.50 -935.126472 2 3 iter: 7 23:28:56 -5.20 -3.83 -935.126582 2 3 iter: 8 23:29:11 -5.70 -4.17 -935.126691 2 2 iter: 9 23:29:25 -6.17 -4.47 -935.126823 1 2 iter: 10 23:29:40 -6.63 -4.69 -935.126802 1 2 iter: 11 23:29:55 -7.07 -4.93 -935.126817 1 2 iter: 12 23:30:10 -7.46 -5.42 -935.126805 1 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +674.874677 Potential: -725.273106 External: +0.000000 XC: -891.765240 Entropy (-ST): -0.000229 Local: +7.036977 ------------------------- Free Energy: -935.126920 Zero Kelvin: -935.126805 Fermi Level: -3.12846 Band Eigenvalues Occupancy 0 -21.95839 2.00000 1 -21.71408 2.00000 2 -21.33617 2.00000 3 -21.11940 2.00000 4 -20.87267 2.00000 5 -20.83292 2.00000 6 -20.51251 2.00000 7 -20.09716 2.00000 8 -20.08601 2.00000 9 -19.79891 2.00000 10 -19.63391 2.00000 11 -19.58123 2.00000 12 -19.25111 2.00000 13 -19.21226 2.00000 14 -19.20976 2.00000 15 -19.08728 2.00000 16 -18.85275 2.00000 17 -18.48209 2.00000 18 -18.36040 2.00000 19 -18.29340 2.00000 20 -18.09121 2.00000 21 -17.93280 2.00000 22 -17.83403 2.00000 23 -17.65350 2.00000 24 -17.52023 2.00000 25 -17.46686 2.00000 26 -17.46665 2.00000 27 -17.40120 2.00000 28 -17.29139 2.00000 29 -16.70113 2.00000 30 -16.66659 2.00000 31 -15.84906 2.00000 32 -15.81260 2.00000 33 -15.80818 2.00000 34 -15.41566 2.00000 35 -15.37356 2.00000 36 -15.15410 2.00000 37 -15.06319 2.00000 38 -15.04661 2.00000 39 -14.91633 2.00000 40 -14.82179 2.00000 41 -14.54410 2.00000 42 -14.32956 2.00000 43 -14.27440 2.00000 44 -14.18912 2.00000 45 -13.61769 2.00000 46 -13.54301 2.00000 47 -13.39233 2.00000 48 -13.38767 2.00000 49 -13.09222 2.00000 50 -12.98196 2.00000 51 -12.89409 2.00000 52 -12.73549 2.00000 53 -12.57507 2.00000 54 -12.33654 2.00000 55 -12.30885 2.00000 56 -12.13670 2.00000 57 -12.05292 2.00000 58 -11.89820 2.00000 59 -11.81482 2.00000 60 -11.70374 2.00000 61 -11.67847 2.00000 62 -11.45844 2.00000 63 -11.18807 2.00000 64 -11.09065 2.00000 65 -11.06092 2.00000 66 -10.98402 2.00000 67 -10.87090 2.00000 68 -10.61862 2.00000 69 -10.56795 2.00000 70 -10.45578 2.00000 71 -10.40217 2.00000 72 -10.31927 2.00000 73 -10.27139 2.00000 74 -10.13415 2.00000 75 -10.09123 2.00000 76 -9.86235 2.00000 77 -9.82208 2.00000 78 -9.76291 2.00000 79 -9.74875 2.00000 80 -9.65856 2.00000 81 -9.49470 2.00000 82 -9.48312 2.00000 83 -9.40069 2.00000 84 -9.38499 2.00000 85 -9.36737 2.00000 86 -9.18535 2.00000 87 -9.18464 2.00000 88 -9.15518 2.00000 89 -9.08790 2.00000 90 -9.01326 2.00000 91 -8.85622 2.00000 92 -8.81134 2.00000 93 -8.81082 2.00000 94 -8.78014 2.00000 95 -8.77949 2.00000 96 -8.70076 2.00000 97 -8.62294 2.00000 98 -8.58420 2.00000 99 -8.53146 2.00000 100 -8.41203 2.00000 101 -8.33277 2.00000 102 -8.10417 2.00000 103 -8.03003 2.00000 104 -8.01011 2.00000 105 -7.93914 2.00000 106 -7.87203 2.00000 107 -7.81310 2.00000 108 -7.81191 2.00000 109 -7.81097 2.00000 110 -7.78217 2.00000 111 -7.75597 2.00000 112 -7.59127 2.00000 113 -7.51993 2.00000 114 -7.32108 2.00000 115 -7.11526 2.00000 116 -7.08592 2.00000 117 -7.04129 2.00000 118 -7.03633 2.00000 119 -7.02924 2.00000 120 -6.72176 2.00000 121 -6.65518 2.00000 122 -6.56070 2.00000 123 -6.54206 2.00000 124 -6.49937 2.00000 125 -6.20015 2.00000 126 -6.18682 2.00000 127 -5.77404 2.00000 128 -5.71118 2.00000 129 -5.63796 2.00000 130 -5.52725 2.00000 131 -5.47492 2.00000 132 -5.43556 2.00000 133 -5.26610 2.00000 134 -5.17607 2.00000 135 -4.98572 2.00000 136 -4.80480 2.00000 137 -4.41653 2.00000 138 -4.35374 2.00000 139 -3.20120 1.99862 140 -3.05571 0.00138 141 -2.13947 0.00000 142 -2.13307 0.00000 143 -1.90973 0.00000 144 -1.81304 0.00000 145 -1.28180 0.00000 146 -1.16410 0.00000 147 -1.08941 0.00000 148 -0.94391 0.00000 149 -0.91330 0.00000 150 -0.62607 0.00000 151 -0.57088 0.00000 152 -0.28534 0.00000 153 -0.25567 0.00000 Dipole Moment: [ 1.07683705e-06 1.49916265e-06 -5.42239750e-02] Forces in eV/Ang: 0 H -0.07827 0.00000 0.00440 1 C 0.05606 0.00000 0.00682 2 C -0.12833 0.00000 0.01276 3 C -0.05324 0.00000 0.02342 4 C 0.06850 0.00000 0.01164 5 C -0.06850 0.00000 0.01164 6 C 0.05324 0.00000 0.02342 7 C 0.12833 0.00000 0.01276 8 C -0.05606 0.00000 0.00682 9 H 0.07827 0.00000 0.00440 10 C -0.00939 0.00007 0.01263 11 C -0.04104 0.00356 0.00835 12 C -0.05452 0.01462 0.01665 13 C -0.04971 0.04657 -0.01789 14 C -0.03629 0.01495 0.03610 15 C -0.00495 -0.00374 -0.01038 16 C -0.00097 0.01000 0.01177 17 C 0.00065 0.00715 -0.03143 18 C -0.00065 0.00715 -0.03143 19 C 0.00097 0.01000 0.01177 20 C 0.00495 -0.00374 -0.01038 21 C 0.03629 0.01495 0.03610 22 C 0.04971 0.04657 -0.01789 23 C 0.05452 0.01462 0.01665 24 C 0.04104 0.00356 0.00835 25 C 0.00939 0.00007 0.01263 26 C -0.02333 0.00000 0.05038 27 C -0.02233 -0.00540 -0.05075 28 C -0.02388 0.00416 0.03785 29 C -0.01482 0.00000 -0.01623 30 C -0.01201 0.00000 -0.00742 31 C -0.01466 0.02025 -0.02949 32 C -0.00382 0.01604 0.03669 33 C -0.01220 0.00000 -0.04514 34 C 0.01220 0.00000 -0.04514 35 C 0.00382 0.01604 0.03669 36 C 0.01466 0.02025 -0.02949 37 C 0.01201 0.00000 -0.00742 38 C 0.01482 0.00000 -0.01623 39 C 0.02388 0.00416 0.03785 40 C 0.02233 -0.00540 -0.05075 41 C 0.02333 0.00000 0.05038 42 C -0.00939 -0.00007 0.01263 43 C -0.02233 0.00540 -0.05075 44 C -0.02388 -0.00416 0.03785 45 C -0.04971 -0.04657 -0.01789 46 C -0.03629 -0.01495 0.03610 47 C -0.01466 -0.02025 -0.02949 48 C -0.00382 -0.01604 0.03669 49 C 0.00065 -0.00715 -0.03143 50 C -0.00065 -0.00715 -0.03143 51 C 0.00382 -0.01604 0.03669 52 C 0.01466 -0.02025 -0.02949 53 C 0.03629 -0.01495 0.03610 54 C 0.04971 -0.04657 -0.01789 55 C 0.02388 -0.00416 0.03785 56 C 0.02233 0.00540 -0.05075 57 C 0.00939 -0.00007 0.01263 58 C -0.04104 -0.00356 0.00835 59 C -0.05452 -0.01462 0.01665 60 C -0.00495 0.00374 -0.01038 61 C -0.00097 -0.01000 0.01177 62 C 0.00097 -0.01000 0.01177 63 C 0.00495 0.00374 -0.01038 64 C 0.05452 -0.01462 0.01665 65 C 0.04104 -0.00356 0.00835 66 H -0.01970 0.02006 -0.00850 67 H 0.00751 0.01362 -0.00143 68 H -0.02722 -0.00491 0.00805 69 H 0.00229 -0.00771 0.00651 70 H -0.00229 -0.00771 0.00651 71 H 0.02722 -0.00491 0.00805 72 H -0.00751 0.01362 -0.00143 73 H 0.01970 0.02006 -0.00850 74 H 0.01970 -0.02006 -0.00850 75 H -0.00751 -0.01362 -0.00143 76 H 0.02722 0.00491 0.00805 77 H -0.00229 0.00771 0.00651 78 H 0.00229 0.00771 0.00651 79 H -0.02722 0.00491 0.00805 80 H 0.00751 -0.01362 -0.00143 81 H -0.01970 -0.02006 -0.00850 82 H -0.01103 0.04478 -0.01823 83 H -0.03460 0.00000 0.03266 84 H -0.01103 -0.04478 -0.01823 85 H 0.01103 -0.04478 -0.01823 86 H 0.03460 0.00000 0.03266 87 H 0.01103 0.04478 -0.01823 Positions: 0 H 8.4188 9.7118 8.2280 1 C 9.4890 9.7118 8.2695 2 C 10.7152 9.7118 8.2839 3 C 12.0685 9.7118 8.2845 4 C 13.3062 9.7118 8.2831 5 C 14.6506 9.7118 8.2831 6 C 15.8884 9.7118 8.2845 7 C 17.2416 9.7118 8.2839 8 C 18.4678 9.7118 8.2695 9 H 19.5380 9.7118 8.2280 10 C 6.0844 12.1851 5.1562 11 C 6.7828 13.3854 5.1721 12 C 8.1883 13.3989 5.1378 13 C 8.9346 12.1998 5.0893 14 C 10.3913 12.1933 5.0612 15 C 11.1329 13.3972 5.0790 16 C 12.5137 13.3948 5.0703 17 C 13.2540 12.1881 5.0427 18 C 14.7028 12.1881 5.0427 19 C 15.4431 13.3948 5.0703 20 C 16.8239 13.3972 5.0790 21 C 17.5655 12.1933 5.0612 22 C 19.0222 12.1998 5.0893 23 C 19.7685 13.3989 5.1378 24 C 21.1741 13.3854 5.1721 25 C 21.8724 12.1851 5.1562 26 C 6.0987 9.7118 5.1034 27 C 6.7860 10.9436 5.1100 28 C 8.2327 10.9505 5.0748 29 C 8.9501 9.7118 5.0387 30 C 10.3869 9.7118 5.0121 31 C 11.1027 10.9515 5.0200 32 C 12.5428 10.9508 5.0105 33 C 13.2630 9.7118 4.9967 34 C 14.6939 9.7118 4.9967 35 C 15.4140 10.9508 5.0105 36 C 16.8541 10.9515 5.0200 37 C 17.5699 9.7118 5.0121 38 C 19.0067 9.7118 5.0387 39 C 19.7241 10.9505 5.0748 40 C 21.1708 10.9436 5.1100 41 C 21.8581 9.7118 5.1034 42 C 6.0844 7.2385 5.1562 43 C 6.7860 8.4800 5.1100 44 C 8.2327 8.4732 5.0748 45 C 8.9346 7.2239 5.0893 46 C 10.3913 7.2304 5.0612 47 C 11.1027 8.4721 5.0200 48 C 12.5428 8.4729 5.0105 49 C 13.2540 7.2356 5.0427 50 C 14.7028 7.2356 5.0427 51 C 15.4140 8.4729 5.0105 52 C 16.8541 8.4721 5.0200 53 C 17.5655 7.2304 5.0612 54 C 19.0222 7.2239 5.0893 55 C 19.7241 8.4732 5.0748 56 C 21.1708 8.4800 5.1100 57 C 21.8724 7.2385 5.1562 58 C 6.7828 6.0382 5.1721 59 C 8.1883 6.0248 5.1378 60 C 11.1329 6.0264 5.0790 61 C 12.5137 6.0289 5.0703 62 C 15.4431 6.0289 5.0703 63 C 16.8239 6.0264 5.0790 64 C 19.7685 6.0248 5.1378 65 C 21.1741 6.0382 5.1721 66 H 6.2382 14.3327 5.2177 67 H 8.6917 14.3657 5.1542 68 H 10.6266 14.3620 5.1012 69 H 13.0229 14.3569 5.0847 70 H 14.9339 14.3569 5.0847 71 H 17.3303 14.3620 5.1012 72 H 19.2651 14.3657 5.1542 73 H 21.7187 14.3327 5.2177 74 H 21.7187 5.0909 5.2177 75 H 19.2651 5.0580 5.1542 76 H 17.3303 5.0616 5.1012 77 H 14.9339 5.0668 5.0847 78 H 13.0229 5.0668 5.0847 79 H 10.6266 5.0616 5.1012 80 H 8.6917 5.0580 5.1542 81 H 6.2382 5.0909 5.2177 82 H 4.9911 7.2465 5.1876 83 H 5.0032 9.7118 5.1101 84 H 4.9911 12.1771 5.1876 85 H 22.9658 12.1771 5.1876 86 H 22.9536 9.7118 5.1101 87 H 22.9658 7.2465 5.1876 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:30:28 -1.16 -934.990398 4 12 iter: 2 23:30:44 -2.20 -2.22 -935.134309 7 13 iter: 3 23:31:00 -3.17 -2.46 -935.131417 5 9 iter: 4 23:31:15 -3.36 -2.72 -935.128637 2 7 iter: 5 23:31:30 -3.90 -3.23 -935.131592 2 3 iter: 6 23:31:45 -4.64 -3.42 -935.132095 2 3 iter: 7 23:32:00 -5.18 -3.79 -935.132465 2 3 iter: 8 23:32:15 -5.66 -4.11 -935.132807 2 2 iter: 9 23:32:30 -6.15 -4.40 -935.132597 1 2 iter: 10 23:32:44 -6.57 -4.59 -935.132528 1 2 iter: 11 23:32:59 -7.04 -4.89 -935.132641 1 2 iter: 12 23:33:14 -7.40 -5.34 -935.132618 1 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +673.838218 Potential: -724.468404 External: +0.000000 XC: -891.542871 Entropy (-ST): -0.000206 Local: +7.040542 ------------------------- Free Energy: -935.132721 Zero Kelvin: -935.132618 Fermi Level: -3.12944 Band Eigenvalues Occupancy 0 -21.95707 2.00000 1 -21.71078 2.00000 2 -21.33638 2.00000 3 -21.11882 2.00000 4 -20.87040 2.00000 5 -20.83389 2.00000 6 -20.51213 2.00000 7 -20.09788 2.00000 8 -20.08741 2.00000 9 -19.79677 2.00000 10 -19.62960 2.00000 11 -19.57821 2.00000 12 -19.25403 2.00000 13 -19.21358 2.00000 14 -19.20809 2.00000 15 -19.08350 2.00000 16 -18.85067 2.00000 17 -18.48221 2.00000 18 -18.36433 2.00000 19 -18.29025 2.00000 20 -18.08721 2.00000 21 -17.93080 2.00000 22 -17.83173 2.00000 23 -17.65530 2.00000 24 -17.51800 2.00000 25 -17.47378 2.00000 26 -17.46256 2.00000 27 -17.40266 2.00000 28 -17.28824 2.00000 29 -16.70731 2.00000 30 -16.66347 2.00000 31 -15.84706 2.00000 32 -15.80716 2.00000 33 -15.80663 2.00000 34 -15.41794 2.00000 35 -15.37300 2.00000 36 -15.15874 2.00000 37 -15.06163 2.00000 38 -15.04259 2.00000 39 -14.91798 2.00000 40 -14.81889 2.00000 41 -14.54050 2.00000 42 -14.33221 2.00000 43 -14.27572 2.00000 44 -14.18406 2.00000 45 -13.62479 2.00000 46 -13.54474 2.00000 47 -13.38920 2.00000 48 -13.38385 2.00000 49 -13.09746 2.00000 50 -12.98429 2.00000 51 -12.88848 2.00000 52 -12.73311 2.00000 53 -12.57534 2.00000 54 -12.33900 2.00000 55 -12.30779 2.00000 56 -12.13502 2.00000 57 -12.05073 2.00000 58 -11.89889 2.00000 59 -11.81946 2.00000 60 -11.70688 2.00000 61 -11.68174 2.00000 62 -11.45641 2.00000 63 -11.18293 2.00000 64 -11.09288 2.00000 65 -11.06083 2.00000 66 -10.98433 2.00000 67 -10.86700 2.00000 68 -10.61755 2.00000 69 -10.56513 2.00000 70 -10.46423 2.00000 71 -10.40400 2.00000 72 -10.31614 2.00000 73 -10.26947 2.00000 74 -10.13264 2.00000 75 -10.09192 2.00000 76 -9.86250 2.00000 77 -9.81950 2.00000 78 -9.75527 2.00000 79 -9.74732 2.00000 80 -9.66416 2.00000 81 -9.49735 2.00000 82 -9.47765 2.00000 83 -9.40453 2.00000 84 -9.38447 2.00000 85 -9.37109 2.00000 86 -9.18779 2.00000 87 -9.17906 2.00000 88 -9.15313 2.00000 89 -9.08875 2.00000 90 -9.01932 2.00000 91 -8.85479 2.00000 92 -8.81248 2.00000 93 -8.80215 2.00000 94 -8.79023 2.00000 95 -8.78806 2.00000 96 -8.70740 2.00000 97 -8.61892 2.00000 98 -8.58076 2.00000 99 -8.53695 2.00000 100 -8.41178 2.00000 101 -8.32904 2.00000 102 -8.10709 2.00000 103 -8.02658 2.00000 104 -8.01194 2.00000 105 -7.93870 2.00000 106 -7.87010 2.00000 107 -7.81341 2.00000 108 -7.81334 2.00000 109 -7.81063 2.00000 110 -7.78926 2.00000 111 -7.75431 2.00000 112 -7.58962 2.00000 113 -7.51673 2.00000 114 -7.31876 2.00000 115 -7.11920 2.00000 116 -7.09137 2.00000 117 -7.03982 2.00000 118 -7.03541 2.00000 119 -7.02671 2.00000 120 -6.72546 2.00000 121 -6.65213 2.00000 122 -6.55954 2.00000 123 -6.54086 2.00000 124 -6.49794 2.00000 125 -6.20118 2.00000 126 -6.19137 2.00000 127 -5.77051 2.00000 128 -5.70954 2.00000 129 -5.63586 2.00000 130 -5.52567 2.00000 131 -5.47251 2.00000 132 -5.44146 2.00000 133 -5.26835 2.00000 134 -5.17608 2.00000 135 -4.98950 2.00000 136 -4.80751 2.00000 137 -4.42205 2.00000 138 -4.35230 2.00000 139 -3.20342 1.99878 140 -3.05546 0.00122 141 -2.13848 0.00000 142 -2.13226 0.00000 143 -1.91282 0.00000 144 -1.81028 0.00000 145 -1.28306 0.00000 146 -1.16585 0.00000 147 -1.09043 0.00000 148 -0.94250 0.00000 149 -0.91551 0.00000 150 -0.62656 0.00000 151 -0.57353 0.00000 152 -0.28890 0.00000 153 -0.25973 0.00000 Dipole Moment: [ 1.09505460e-06 1.48694416e-06 -5.44219649e-02] Forces in eV/Ang: 0 H -0.06449 0.00000 0.00384 1 C 0.07363 0.00000 0.01282 2 C -0.10288 0.00000 0.00343 3 C -0.08787 0.00000 0.02710 4 C 0.11862 0.00000 0.01091 5 C -0.11862 0.00000 0.01091 6 C 0.08787 0.00000 0.02710 7 C 0.10288 0.00000 0.00343 8 C -0.07363 0.00000 0.01282 9 H 0.06449 0.00000 0.00384 10 C -0.01526 0.00053 -0.00607 11 C -0.05347 0.01081 0.01760 12 C -0.05421 0.01579 0.01422 13 C -0.05040 0.03654 -0.00059 14 C -0.04644 0.00220 0.01341 15 C -0.00131 -0.00345 0.00334 16 C -0.01302 0.01237 0.00287 17 C 0.00043 0.01491 -0.02592 18 C -0.00043 0.01491 -0.02592 19 C 0.01302 0.01237 0.00287 20 C 0.00131 -0.00345 0.00334 21 C 0.04644 0.00220 0.01341 22 C 0.05040 0.03654 -0.00059 23 C 0.05421 0.01579 0.01422 24 C 0.05347 0.01081 0.01760 25 C 0.01526 0.00053 -0.00607 26 C -0.00207 0.00000 0.05460 27 C 0.00067 0.00011 -0.03640 28 C 0.00228 0.00115 0.01323 29 C 0.00317 0.00000 0.01995 30 C -0.00776 0.00000 -0.05863 31 C -0.02394 0.01158 0.00529 32 C -0.02761 0.00688 0.02701 33 C -0.00691 0.00000 -0.04663 34 C 0.00691 0.00000 -0.04663 35 C 0.02761 0.00688 0.02701 36 C 0.02394 0.01158 0.00529 37 C 0.00776 0.00000 -0.05863 38 C -0.00317 0.00000 0.01995 39 C -0.00228 0.00115 0.01323 40 C -0.00067 0.00011 -0.03640 41 C 0.00207 0.00000 0.05460 42 C -0.01526 -0.00053 -0.00607 43 C 0.00067 -0.00011 -0.03640 44 C 0.00228 -0.00115 0.01323 45 C -0.05040 -0.03654 -0.00059 46 C -0.04644 -0.00220 0.01341 47 C -0.02394 -0.01158 0.00529 48 C -0.02761 -0.00688 0.02701 49 C 0.00043 -0.01491 -0.02592 50 C -0.00043 -0.01491 -0.02592 51 C 0.02761 -0.00688 0.02701 52 C 0.02394 -0.01158 0.00529 53 C 0.04644 -0.00220 0.01341 54 C 0.05040 -0.03654 -0.00059 55 C -0.00228 -0.00115 0.01323 56 C -0.00067 -0.00011 -0.03640 57 C 0.01526 -0.00053 -0.00607 58 C -0.05347 -0.01081 0.01760 59 C -0.05421 -0.01579 0.01422 60 C -0.00131 0.00345 0.00334 61 C -0.01302 -0.01237 0.00287 62 C 0.01302 -0.01237 0.00287 63 C 0.00131 0.00345 0.00334 64 C 0.05421 -0.01579 0.01422 65 C 0.05347 -0.01081 0.01760 66 H -0.01006 0.02841 -0.01084 67 H -0.02149 0.00046 -0.00231 68 H -0.01057 0.00104 0.00699 69 H 0.00756 0.02489 0.00920 70 H -0.00756 0.02489 0.00920 71 H 0.01057 0.00104 0.00699 72 H 0.02149 0.00046 -0.00231 73 H 0.01006 0.02841 -0.01084 74 H 0.01006 -0.02841 -0.01084 75 H 0.02149 -0.00046 -0.00231 76 H 0.01057 -0.00104 0.00699 77 H -0.00756 -0.02489 0.00920 78 H 0.00756 -0.02489 0.00920 79 H -0.01057 -0.00104 0.00699 80 H -0.02149 -0.00046 -0.00231 81 H -0.01006 -0.02841 -0.01084 82 H -0.02248 0.00278 -0.00718 83 H 0.00079 0.00000 0.02516 84 H -0.02248 -0.00278 -0.00718 85 H 0.02248 -0.00278 -0.00718 86 H -0.00079 0.00000 0.02516 87 H 0.02248 0.00278 -0.00718 Positions: 0 H 8.4155 9.7118 8.2284 1 C 9.4867 9.7118 8.2697 2 C 10.7128 9.7118 8.2856 3 C 12.0671 9.7118 8.2861 4 C 13.3058 9.7118 8.2843 5 C 14.6510 9.7118 8.2843 6 C 15.8897 9.7118 8.2861 7 C 17.2440 9.7118 8.2856 8 C 18.4701 9.7118 8.2697 9 H 19.5413 9.7118 8.2284 10 C 6.0826 12.1845 5.1570 11 C 6.7802 13.3853 5.1724 12 C 8.1862 13.3996 5.1383 13 C 8.9321 12.2003 5.0891 14 C 10.3894 12.1931 5.0619 15 C 11.1320 13.3967 5.0790 16 C 12.5129 13.3940 5.0705 17 C 13.2539 12.1879 5.0416 18 C 14.7029 12.1879 5.0416 19 C 15.4439 13.3940 5.0705 20 C 16.8249 13.3967 5.0790 21 C 17.5674 12.1931 5.0619 22 C 19.0247 12.2003 5.0891 23 C 19.7706 13.3996 5.1383 24 C 21.1766 13.3853 5.1724 25 C 21.8742 12.1845 5.1570 26 C 6.0944 9.7118 5.1049 27 C 6.7833 10.9430 5.1094 28 C 8.2303 10.9504 5.0758 29 C 8.9480 9.7118 5.0383 30 C 10.3855 9.7118 5.0120 31 C 11.1015 10.9517 5.0189 32 C 12.5421 10.9507 5.0103 33 C 13.2627 9.7118 4.9952 34 C 14.6941 9.7118 4.9952 35 C 15.4147 10.9507 5.0103 36 C 16.8553 10.9517 5.0189 37 C 17.5713 9.7118 5.0120 38 C 19.0088 9.7118 5.0383 39 C 19.7265 10.9504 5.0758 40 C 21.1735 10.9430 5.1094 41 C 21.8624 9.7118 5.1049 42 C 6.0826 7.2392 5.1570 43 C 6.7833 8.4807 5.1094 44 C 8.2303 8.4733 5.0758 45 C 8.9321 7.2233 5.0891 46 C 10.3894 7.2305 5.0619 47 C 11.1015 8.4720 5.0189 48 C 12.5421 8.4729 5.0103 49 C 13.2539 7.2357 5.0416 50 C 14.7029 7.2357 5.0416 51 C 15.4147 8.4729 5.0103 52 C 16.8553 8.4720 5.0189 53 C 17.5674 7.2305 5.0619 54 C 19.0247 7.2233 5.0891 55 C 19.7265 8.4733 5.0758 56 C 21.1735 8.4807 5.1094 57 C 21.8742 7.2392 5.1570 58 C 6.7802 6.0383 5.1724 59 C 8.1862 6.0241 5.1383 60 C 11.1320 6.0270 5.0790 61 C 12.5129 6.0296 5.0705 62 C 15.4439 6.0296 5.0705 63 C 16.8249 6.0270 5.0790 64 C 19.7706 6.0241 5.1383 65 C 21.1766 6.0383 5.1724 66 H 6.2352 14.3323 5.2174 67 H 8.6918 14.3656 5.1543 68 H 10.6241 14.3608 5.1019 69 H 13.0232 14.3554 5.0851 70 H 14.9336 14.3554 5.0851 71 H 17.3327 14.3608 5.1019 72 H 19.2650 14.3656 5.1543 73 H 21.7216 14.3323 5.2174 74 H 21.7216 5.0914 5.2174 75 H 19.2650 5.0580 5.1543 76 H 17.3327 5.0629 5.1019 77 H 14.9336 5.0683 5.0851 78 H 13.0232 5.0683 5.0851 79 H 10.6241 5.0629 5.1019 80 H 8.6918 5.0580 5.1543 81 H 6.2352 5.0914 5.2174 82 H 4.9895 7.2513 5.1858 83 H 4.9984 9.7118 5.1138 84 H 4.9895 12.1723 5.1858 85 H 22.9674 12.1723 5.1858 86 H 22.9584 9.7118 5.1138 87 H 22.9674 7.2513 5.1858 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:33:32 -1.48 -935.074359 2 12 iter: 2 23:33:48 -2.48 -2.36 -935.136234 5 12 iter: 3 23:34:04 -3.45 -2.61 -935.133239 5 8 iter: 4 23:34:19 -3.66 -2.88 -935.132306 3 5 iter: 5 23:34:34 -4.24 -3.40 -935.134302 2 3 iter: 6 23:34:49 -4.97 -3.58 -935.134659 3 3 iter: 7 23:35:04 -5.62 -4.00 -935.134941 2 3 iter: 8 23:35:18 -6.17 -4.31 -935.135171 2 2 iter: 9 23:35:33 -6.61 -4.64 -935.134924 2 2 iter: 10 23:35:48 -6.99 -4.80 -935.134828 2 2 iter: 11 23:36:03 -7.48 -5.12 -935.135107 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +672.298523 Potential: -723.267368 External: +0.000000 XC: -891.206641 Entropy (-ST): -0.000195 Local: +7.040477 ------------------------- Free Energy: -935.135204 Zero Kelvin: -935.135107 Fermi Level: -3.13059 Band Eigenvalues Occupancy 0 -21.95354 2.00000 1 -21.70737 2.00000 2 -21.33437 2.00000 3 -21.11635 2.00000 4 -20.86786 2.00000 5 -20.83263 2.00000 6 -20.51083 2.00000 7 -20.09708 2.00000 8 -20.08622 2.00000 9 -19.79387 2.00000 10 -19.62369 2.00000 11 -19.57580 2.00000 12 -19.25380 2.00000 13 -19.21257 2.00000 14 -19.20653 2.00000 15 -19.07889 2.00000 16 -18.84852 2.00000 17 -18.48133 2.00000 18 -18.36505 2.00000 19 -18.28886 2.00000 20 -18.08352 2.00000 21 -17.92870 2.00000 22 -17.83022 2.00000 23 -17.65645 2.00000 24 -17.51626 2.00000 25 -17.47568 2.00000 26 -17.46003 2.00000 27 -17.40102 2.00000 28 -17.28610 2.00000 29 -16.70928 2.00000 30 -16.66105 2.00000 31 -15.84559 2.00000 32 -15.80664 2.00000 33 -15.80286 2.00000 34 -15.41732 2.00000 35 -15.37195 2.00000 36 -15.15978 2.00000 37 -15.06008 2.00000 38 -15.03993 2.00000 39 -14.91836 2.00000 40 -14.81633 2.00000 41 -14.53421 2.00000 42 -14.33319 2.00000 43 -14.27590 2.00000 44 -14.18106 2.00000 45 -13.62768 2.00000 46 -13.54518 2.00000 47 -13.38731 2.00000 48 -13.37789 2.00000 49 -13.09955 2.00000 50 -12.98611 2.00000 51 -12.88493 2.00000 52 -12.73018 2.00000 53 -12.57411 2.00000 54 -12.34118 2.00000 55 -12.30699 2.00000 56 -12.13044 2.00000 57 -12.04587 2.00000 58 -11.89845 2.00000 59 -11.82157 2.00000 60 -11.70704 2.00000 61 -11.68304 2.00000 62 -11.45507 2.00000 63 -11.17808 2.00000 64 -11.09396 2.00000 65 -11.05983 2.00000 66 -10.98371 2.00000 67 -10.86543 2.00000 68 -10.61727 2.00000 69 -10.56281 2.00000 70 -10.46896 2.00000 71 -10.40606 2.00000 72 -10.31335 2.00000 73 -10.26836 2.00000 74 -10.12944 2.00000 75 -10.09180 2.00000 76 -9.86169 2.00000 77 -9.81690 2.00000 78 -9.75068 2.00000 79 -9.74586 2.00000 80 -9.66567 2.00000 81 -9.49789 2.00000 82 -9.47434 2.00000 83 -9.40660 2.00000 84 -9.38294 2.00000 85 -9.37316 2.00000 86 -9.19021 2.00000 87 -9.17603 2.00000 88 -9.15099 2.00000 89 -9.08798 2.00000 90 -9.02354 2.00000 91 -8.85283 2.00000 92 -8.81295 2.00000 93 -8.79770 2.00000 94 -8.79712 2.00000 95 -8.79163 2.00000 96 -8.71164 2.00000 97 -8.61335 2.00000 98 -8.57550 2.00000 99 -8.54070 2.00000 100 -8.41086 2.00000 101 -8.32833 2.00000 102 -8.10845 2.00000 103 -8.02432 2.00000 104 -8.01166 2.00000 105 -7.93751 2.00000 106 -7.86783 2.00000 107 -7.81512 2.00000 108 -7.81314 2.00000 109 -7.80762 2.00000 110 -7.79307 2.00000 111 -7.75183 2.00000 112 -7.58786 2.00000 113 -7.51584 2.00000 114 -7.31705 2.00000 115 -7.11896 2.00000 116 -7.09398 2.00000 117 -7.03838 2.00000 118 -7.03483 2.00000 119 -7.02623 2.00000 120 -6.72844 2.00000 121 -6.64887 2.00000 122 -6.55883 2.00000 123 -6.54100 2.00000 124 -6.49770 2.00000 125 -6.20148 2.00000 126 -6.19314 2.00000 127 -5.76839 2.00000 128 -5.70863 2.00000 129 -5.63496 2.00000 130 -5.52538 2.00000 131 -5.47151 2.00000 132 -5.44313 2.00000 133 -5.26953 2.00000 134 -5.17588 2.00000 135 -4.98992 2.00000 136 -4.80808 2.00000 137 -4.42431 2.00000 138 -4.35185 2.00000 139 -3.20516 1.99885 140 -3.05601 0.00115 141 -2.13982 0.00000 142 -2.13380 0.00000 143 -1.91444 0.00000 144 -1.80997 0.00000 145 -1.28408 0.00000 146 -1.16653 0.00000 147 -1.09256 0.00000 148 -0.94233 0.00000 149 -0.91760 0.00000 150 -0.62790 0.00000 151 -0.57574 0.00000 152 -0.29140 0.00000 153 -0.26201 0.00000 Dipole Moment: [ 1.10050885e-06 1.47801545e-06 -5.51200941e-02] Forces in eV/Ang: 0 H -0.02889 0.00000 0.00397 1 C 0.02813 0.00000 0.01520 2 C -0.03743 0.00000 -0.00545 3 C -0.05419 0.00000 0.02624 4 C 0.07211 0.00000 0.01107 5 C -0.07211 0.00000 0.01107 6 C 0.05419 0.00000 0.02624 7 C 0.03743 0.00000 -0.00545 8 C -0.02813 0.00000 0.01520 9 H 0.02889 0.00000 0.00397 10 C -0.02546 0.00085 -0.01810 11 C -0.03997 0.01151 0.01784 12 C -0.05537 0.00361 0.00976 13 C -0.03521 0.01939 0.01081 14 C -0.03706 0.00355 -0.00471 15 C -0.01824 -0.00672 0.01409 16 C -0.00383 0.02237 -0.00458 17 C -0.00904 0.00629 -0.01568 18 C 0.00904 0.00629 -0.01568 19 C 0.00383 0.02237 -0.00458 20 C 0.01824 -0.00672 0.01409 21 C 0.03706 0.00355 -0.00471 22 C 0.03521 0.01939 0.01081 23 C 0.05537 0.00361 0.00976 24 C 0.03997 0.01151 0.01784 25 C 0.02546 0.00085 -0.01810 26 C 0.02519 0.00000 0.04278 27 C 0.00991 0.00221 -0.01202 28 C 0.00385 -0.00204 -0.00857 29 C 0.01419 0.00000 0.03785 30 C -0.01158 0.00000 -0.07047 31 C -0.03013 0.00142 0.02499 32 C -0.02210 0.00652 0.00851 33 C -0.01623 0.00000 -0.03617 34 C 0.01623 0.00000 -0.03617 35 C 0.02210 0.00652 0.00851 36 C 0.03013 0.00142 0.02499 37 C 0.01158 0.00000 -0.07047 38 C -0.01419 0.00000 0.03785 39 C -0.00385 -0.00204 -0.00857 40 C -0.00991 0.00221 -0.01202 41 C -0.02519 0.00000 0.04278 42 C -0.02546 -0.00085 -0.01810 43 C 0.00991 -0.00221 -0.01202 44 C 0.00385 0.00204 -0.00857 45 C -0.03521 -0.01939 0.01081 46 C -0.03706 -0.00355 -0.00471 47 C -0.03013 -0.00142 0.02499 48 C -0.02210 -0.00652 0.00851 49 C -0.00904 -0.00629 -0.01568 50 C 0.00904 -0.00629 -0.01568 51 C 0.02210 -0.00652 0.00851 52 C 0.03013 -0.00142 0.02499 53 C 0.03706 -0.00355 -0.00471 54 C 0.03521 -0.01939 0.01081 55 C -0.00385 0.00204 -0.00857 56 C -0.00991 -0.00221 -0.01202 57 C 0.02546 -0.00085 -0.01810 58 C -0.03997 -0.01151 0.01784 59 C -0.05537 -0.00361 0.00976 60 C -0.01824 0.00672 0.01409 61 C -0.00383 -0.02237 -0.00458 62 C 0.00383 -0.02237 -0.00458 63 C 0.01824 0.00672 0.01409 64 C 0.05537 -0.00361 0.00976 65 C 0.03997 -0.01151 0.01784 66 H -0.01188 0.03074 -0.00927 67 H -0.04046 -0.00351 -0.00195 68 H 0.00215 0.00394 0.00637 69 H 0.00163 0.03320 0.00976 70 H -0.00163 0.03320 0.00976 71 H -0.00215 0.00394 0.00637 72 H 0.04046 -0.00351 -0.00195 73 H 0.01188 0.03074 -0.00927 74 H 0.01188 -0.03074 -0.00927 75 H 0.04046 0.00351 -0.00195 76 H -0.00215 -0.00394 0.00637 77 H -0.00163 -0.03320 0.00976 78 H 0.00163 -0.03320 0.00976 79 H 0.00215 -0.00394 0.00637 80 H -0.04046 0.00351 -0.00195 81 H -0.01188 -0.03074 -0.00927 82 H -0.02771 -0.02342 -0.00033 83 H 0.01787 0.00000 0.02125 84 H -0.02771 0.02342 -0.00033 85 H 0.02771 0.02342 -0.00033 86 H -0.01787 0.00000 0.02125 87 H 0.02771 -0.02342 -0.00033 Positions: 0 H 8.4125 9.7118 8.2288 1 C 9.4848 9.7118 8.2701 2 C 10.7107 9.7118 8.2866 3 C 12.0659 9.7118 8.2876 4 C 13.3057 9.7118 8.2852 5 C 14.6511 9.7118 8.2852 6 C 15.8909 9.7118 8.2876 7 C 17.2462 9.7118 8.2866 8 C 18.4721 9.7118 8.2701 9 H 19.5443 9.7118 8.2288 10 C 6.0811 12.1842 5.1572 11 C 6.7777 13.3857 5.1730 12 C 8.1837 13.4004 5.1389 13 C 8.9297 12.2012 5.0890 14 C 10.3875 12.1934 5.0625 15 C 11.1309 13.3964 5.0792 16 C 12.5124 13.3941 5.0706 17 C 13.2536 12.1880 5.0404 18 C 14.7032 12.1880 5.0404 19 C 15.4445 13.3941 5.0706 20 C 16.8259 13.3964 5.0792 21 C 17.5693 12.1934 5.0625 22 C 19.0271 12.2012 5.0890 23 C 19.7731 13.4004 5.1389 24 C 21.1791 13.3857 5.1730 25 C 21.8758 12.1842 5.1572 26 C 6.0920 9.7118 5.1067 27 C 6.7818 10.9427 5.1086 28 C 8.2287 10.9504 5.0764 29 C 8.9469 9.7118 5.0387 30 C 10.3844 9.7118 5.0106 31 C 11.1001 10.9519 5.0185 32 C 12.5413 10.9509 5.0106 33 C 13.2622 9.7118 4.9934 34 C 14.6946 9.7118 4.9934 35 C 15.4155 10.9509 5.0106 36 C 16.8567 10.9519 5.0185 37 C 17.5724 9.7118 5.0106 38 C 19.0099 9.7118 5.0387 39 C 19.7281 10.9504 5.0764 40 C 21.1751 10.9427 5.1086 41 C 21.8648 9.7118 5.1067 42 C 6.0811 7.2395 5.1572 43 C 6.7818 8.4810 5.1086 44 C 8.2287 8.4732 5.0764 45 C 8.9297 7.2224 5.0890 46 C 10.3875 7.2303 5.0625 47 C 11.1001 8.4717 5.0185 48 C 12.5413 8.4727 5.0106 49 C 13.2536 7.2356 5.0404 50 C 14.7032 7.2356 5.0404 51 C 15.4155 8.4727 5.0106 52 C 16.8567 8.4717 5.0185 53 C 17.5693 7.2303 5.0625 54 C 19.0271 7.2224 5.0890 55 C 19.7281 8.4732 5.0764 56 C 21.1751 8.4810 5.1086 57 C 21.8758 7.2395 5.1572 58 C 6.7777 6.0380 5.1730 59 C 8.1837 6.0233 5.1389 60 C 11.1309 6.0272 5.0792 61 C 12.5124 6.0295 5.0706 62 C 15.4445 6.0295 5.0706 63 C 16.8259 6.0272 5.0792 64 C 19.7731 6.0233 5.1389 65 C 21.1791 6.0380 5.1730 66 H 6.2331 14.3329 5.2170 67 H 8.6911 14.3658 5.1544 68 H 10.6224 14.3602 5.1025 69 H 13.0235 14.3551 5.0855 70 H 14.9333 14.3551 5.0855 71 H 17.3344 14.3602 5.1025 72 H 19.2657 14.3658 5.1544 73 H 21.7237 14.3329 5.2170 74 H 21.7237 5.0907 5.2170 75 H 19.2657 5.0579 5.1544 76 H 17.3344 5.0635 5.1025 77 H 14.9333 5.0685 5.0855 78 H 13.0235 5.0685 5.0855 79 H 10.6224 5.0635 5.1025 80 H 8.6911 5.0579 5.1544 81 H 6.2331 5.0907 5.2170 82 H 4.9880 7.2541 5.1846 83 H 4.9956 9.7118 5.1166 84 H 4.9880 12.1695 5.1846 85 H 22.9688 12.1695 5.1846 86 H 22.9612 9.7118 5.1166 87 H 22.9688 7.2541 5.1846 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C CC C C CC C C CC C C C H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:36:21 -1.62 -935.095351 3 11 iter: 2 23:36:37 -2.60 -2.42 -935.137562 4 12 iter: 3 23:36:52 -3.57 -2.66 -935.134806 5 8 iter: 4 23:37:07 -3.80 -2.95 -935.134250 3 4 iter: 5 23:37:22 -4.40 -3.44 -935.135947 2 3 iter: 6 23:37:37 -5.11 -3.67 -935.136266 3 3 iter: 7 23:37:52 -5.80 -4.14 -935.136476 2 2 iter: 8 23:38:07 -6.39 -4.45 -935.136505 2 2 iter: 9 23:38:21 -6.90 -4.81 -935.136330 1 2 iter: 10 23:38:36 -7.36 -5.13 -935.136275 1 1 iter: 11 23:38:51 -7.75 -5.39 -935.136239 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +670.687289 Potential: -722.009881 External: +0.000000 XC: -890.852524 Entropy (-ST): -0.000188 Local: +7.038971 ------------------------- Free Energy: -935.136333 Zero Kelvin: -935.136239 Fermi Level: -3.13163 Band Eigenvalues Occupancy 0 -21.94922 2.00000 1 -21.70501 2.00000 2 -21.33203 2.00000 3 -21.11275 2.00000 4 -20.86565 2.00000 5 -20.83086 2.00000 6 -20.50950 2.00000 7 -20.09556 2.00000 8 -20.08466 2.00000 9 -19.79021 2.00000 10 -19.61820 2.00000 11 -19.57459 2.00000 12 -19.25272 2.00000 13 -19.21091 2.00000 14 -19.20580 2.00000 15 -19.07464 2.00000 16 -18.84678 2.00000 17 -18.47972 2.00000 18 -18.36364 2.00000 19 -18.28822 2.00000 20 -18.07950 2.00000 21 -17.92736 2.00000 22 -17.82935 2.00000 23 -17.65748 2.00000 24 -17.51453 2.00000 25 -17.47587 2.00000 26 -17.45825 2.00000 27 -17.39851 2.00000 28 -17.28498 2.00000 29 -16.71009 2.00000 30 -16.65763 2.00000 31 -15.84474 2.00000 32 -15.80674 2.00000 33 -15.80056 2.00000 34 -15.41610 2.00000 35 -15.37009 2.00000 36 -15.15962 2.00000 37 -15.05940 2.00000 38 -15.03733 2.00000 39 -14.91824 2.00000 40 -14.81436 2.00000 41 -14.52805 2.00000 42 -14.33399 2.00000 43 -14.27492 2.00000 44 -14.18009 2.00000 45 -13.62913 2.00000 46 -13.54513 2.00000 47 -13.38716 2.00000 48 -13.37238 2.00000 49 -13.09932 2.00000 50 -12.98700 2.00000 51 -12.88301 2.00000 52 -12.72748 2.00000 53 -12.57193 2.00000 54 -12.34161 2.00000 55 -12.30664 2.00000 56 -12.12573 2.00000 57 -12.04100 2.00000 58 -11.89804 2.00000 59 -11.82186 2.00000 60 -11.70661 2.00000 61 -11.68303 2.00000 62 -11.45491 2.00000 63 -11.17397 2.00000 64 -11.09334 2.00000 65 -11.05918 2.00000 66 -10.98309 2.00000 67 -10.86490 2.00000 68 -10.61744 2.00000 69 -10.56190 2.00000 70 -10.47076 2.00000 71 -10.40738 2.00000 72 -10.31140 2.00000 73 -10.26771 2.00000 74 -10.12567 2.00000 75 -10.09154 2.00000 76 -9.86145 2.00000 77 -9.81513 2.00000 78 -9.74816 2.00000 79 -9.74553 2.00000 80 -9.66534 2.00000 81 -9.49766 2.00000 82 -9.47300 2.00000 83 -9.40722 2.00000 84 -9.38153 2.00000 85 -9.37251 2.00000 86 -9.19115 2.00000 87 -9.17474 2.00000 88 -9.14885 2.00000 89 -9.08745 2.00000 90 -9.02641 2.00000 91 -8.85093 2.00000 92 -8.81290 2.00000 93 -8.80047 2.00000 94 -8.79615 2.00000 95 -8.79258 2.00000 96 -8.71420 2.00000 97 -8.60821 2.00000 98 -8.57031 2.00000 99 -8.54256 2.00000 100 -8.40983 2.00000 101 -8.32857 2.00000 102 -8.10842 2.00000 103 -8.02394 2.00000 104 -8.01105 2.00000 105 -7.93617 2.00000 106 -7.86709 2.00000 107 -7.81555 2.00000 108 -7.81412 2.00000 109 -7.80471 2.00000 110 -7.79393 2.00000 111 -7.74922 2.00000 112 -7.58579 2.00000 113 -7.51558 2.00000 114 -7.31662 2.00000 115 -7.11740 2.00000 116 -7.09662 2.00000 117 -7.03591 2.00000 118 -7.03456 2.00000 119 -7.02747 2.00000 120 -6.72962 2.00000 121 -6.64800 2.00000 122 -6.55848 2.00000 123 -6.54154 2.00000 124 -6.49797 2.00000 125 -6.20107 2.00000 126 -6.19317 2.00000 127 -5.76613 2.00000 128 -5.70872 2.00000 129 -5.63471 2.00000 130 -5.52637 2.00000 131 -5.47091 2.00000 132 -5.44370 2.00000 133 -5.26956 2.00000 134 -5.17572 2.00000 135 -4.98911 2.00000 136 -4.80813 2.00000 137 -4.42608 2.00000 138 -4.35069 2.00000 139 -3.20663 1.99890 140 -3.05662 0.00110 141 -2.14197 0.00000 142 -2.13615 0.00000 143 -1.91637 0.00000 144 -1.81006 0.00000 145 -1.28557 0.00000 146 -1.16765 0.00000 147 -1.09402 0.00000 148 -0.94360 0.00000 149 -0.91886 0.00000 150 -0.62925 0.00000 151 -0.57712 0.00000 152 -0.29377 0.00000 153 -0.26465 0.00000 Dipole Moment: [ 1.10666993e-06 1.47570245e-06 -5.61911084e-02] Forces in eV/Ang: 0 H 0.00941 0.00000 0.00501 1 C -0.02619 0.00000 0.01641 2 C 0.02677 0.00000 -0.01010 3 C -0.00246 0.00000 0.02270 4 C -0.00179 0.00000 0.01303 5 C 0.00179 0.00000 0.01303 6 C 0.00246 0.00000 0.02270 7 C -0.02677 0.00000 -0.01010 8 C 0.02619 0.00000 0.01641 9 H -0.00941 0.00000 0.00501 10 C -0.02769 0.00193 -0.02261 11 C -0.03646 0.01055 0.01177 12 C -0.03096 -0.00408 0.00517 13 C -0.02085 -0.00522 0.01701 14 C -0.02155 0.00334 -0.01488 15 C -0.01437 -0.00161 0.02090 16 C -0.01091 0.01373 -0.00918 17 C -0.00702 0.00685 -0.00427 18 C 0.00702 0.00685 -0.00427 19 C 0.01091 0.01373 -0.00918 20 C 0.01437 -0.00161 0.02090 21 C 0.02155 0.00334 -0.01488 22 C 0.02085 -0.00522 0.01701 23 C 0.03096 -0.00408 0.00517 24 C 0.03646 0.01055 0.01177 25 C 0.02769 0.00193 -0.02261 26 C 0.02719 0.00000 0.01979 27 C 0.00705 0.01060 0.01382 28 C 0.00553 0.00141 -0.02200 29 C 0.00224 0.00000 0.03520 30 C -0.01001 0.00000 -0.04968 31 C -0.02382 -0.00227 0.02730 32 C -0.02014 0.00145 -0.01297 33 C -0.00695 0.00000 -0.02165 34 C 0.00695 0.00000 -0.02165 35 C 0.02014 0.00145 -0.01297 36 C 0.02382 -0.00227 0.02730 37 C 0.01001 0.00000 -0.04968 38 C -0.00224 0.00000 0.03520 39 C -0.00553 0.00141 -0.02200 40 C -0.00705 0.01060 0.01382 41 C -0.02719 0.00000 0.01979 42 C -0.02769 -0.00193 -0.02261 43 C 0.00705 -0.01060 0.01382 44 C 0.00553 -0.00141 -0.02200 45 C -0.02085 0.00522 0.01701 46 C -0.02155 -0.00334 -0.01488 47 C -0.02382 0.00227 0.02730 48 C -0.02014 -0.00145 -0.01297 49 C -0.00702 -0.00685 -0.00427 50 C 0.00702 -0.00685 -0.00427 51 C 0.02014 -0.00145 -0.01297 52 C 0.02382 0.00227 0.02730 53 C 0.02155 -0.00334 -0.01488 54 C 0.02085 0.00522 0.01701 55 C -0.00553 -0.00141 -0.02200 56 C -0.00705 -0.01060 0.01382 57 C 0.02769 -0.00193 -0.02261 58 C -0.03646 -0.01055 0.01177 59 C -0.03096 0.00408 0.00517 60 C -0.01437 0.00161 0.02090 61 C -0.01091 -0.01373 -0.00918 62 C 0.01091 -0.01373 -0.00918 63 C 0.01437 0.00161 0.02090 64 C 0.03096 0.00408 0.00517 65 C 0.03646 -0.01055 0.01177 66 H -0.01637 0.02587 -0.00623 67 H -0.05524 -0.00689 -0.00068 68 H 0.00738 0.00696 0.00666 69 H -0.00625 0.03392 0.00906 70 H 0.00625 0.03392 0.00906 71 H -0.00738 0.00696 0.00666 72 H 0.05524 -0.00689 -0.00068 73 H 0.01637 0.02587 -0.00623 74 H 0.01637 -0.02587 -0.00623 75 H 0.05524 0.00689 -0.00068 76 H -0.00738 -0.00696 0.00666 77 H 0.00625 -0.03392 0.00906 78 H -0.00625 -0.03392 0.00906 79 H 0.00738 -0.00696 0.00666 80 H -0.05524 0.00689 -0.00068 81 H -0.01637 -0.02587 -0.00623 82 H -0.03233 -0.03427 0.00243 83 H 0.03464 0.00000 0.01945 84 H -0.03233 0.03427 0.00243 85 H 0.03233 0.03427 0.00243 86 H -0.03464 0.00000 0.01945 87 H 0.03233 -0.03427 0.00243 Positions: 0 H 8.4103 9.7118 8.2293 1 C 9.4832 9.7118 8.2710 2 C 10.7091 9.7118 8.2873 3 C 12.0649 9.7118 8.2896 4 C 13.3056 9.7118 8.2865 5 C 14.6512 9.7118 8.2865 6 C 15.8919 9.7118 8.2896 7 C 17.2478 9.7118 8.2873 8 C 18.4736 9.7118 8.2710 9 H 19.5465 9.7118 8.2293 10 C 6.0789 12.1837 5.1568 11 C 6.7743 13.3859 5.1737 12 C 8.1805 13.4007 5.1396 13 C 8.9268 12.2019 5.0893 14 C 10.3851 12.1935 5.0628 15 C 11.1298 13.3959 5.0798 16 C 12.5116 13.3943 5.0705 17 C 13.2532 12.1883 5.0391 18 C 14.7036 12.1883 5.0391 19 C 15.4453 13.3943 5.0705 20 C 16.8270 13.3959 5.0798 21 C 17.5717 12.1935 5.0628 22 C 19.0300 12.2019 5.0893 23 C 19.7763 13.4007 5.1396 24 C 21.1825 13.3859 5.1737 25 C 21.8780 12.1837 5.1568 26 C 6.0905 9.7118 5.1092 27 C 6.7804 10.9425 5.1081 28 C 8.2273 10.9503 5.0767 29 C 8.9459 9.7118 5.0397 30 C 10.3832 9.7118 5.0083 31 C 11.0984 10.9521 5.0186 32 C 12.5400 10.9511 5.0106 33 C 13.2616 9.7118 4.9912 34 C 14.6952 9.7118 4.9912 35 C 15.4168 10.9511 5.0106 36 C 16.8585 10.9521 5.0186 37 C 17.5737 9.7118 5.0083 38 C 19.0109 9.7118 5.0397 39 C 19.7295 10.9503 5.0767 40 C 21.1764 10.9425 5.1081 41 C 21.8663 9.7118 5.1092 42 C 6.0789 7.2399 5.1568 43 C 6.7804 8.4811 5.1081 44 C 8.2273 8.4733 5.0767 45 C 8.9268 7.2217 5.0893 46 C 10.3851 7.2301 5.0628 47 C 11.0984 8.4715 5.0186 48 C 12.5400 8.4725 5.0106 49 C 13.2532 7.2354 5.0391 50 C 14.7036 7.2354 5.0391 51 C 15.4168 8.4725 5.0106 52 C 16.8585 8.4715 5.0186 53 C 17.5717 7.2301 5.0628 54 C 19.0300 7.2217 5.0893 55 C 19.7295 8.4733 5.0767 56 C 21.1764 8.4811 5.1081 57 C 21.8780 7.2399 5.1568 58 C 6.7743 6.0377 5.1737 59 C 8.1805 6.0230 5.1396 60 C 11.1298 6.0278 5.0798 61 C 12.5116 6.0293 5.0705 62 C 15.4453 6.0293 5.0705 63 C 16.8270 6.0278 5.0798 64 C 19.7763 6.0230 5.1396 65 C 21.1825 6.0377 5.1737 66 H 6.2307 14.3338 5.2165 67 H 8.6891 14.3654 5.1544 68 H 10.6211 14.3595 5.1032 69 H 13.0235 14.3555 5.0862 70 H 14.9333 14.3555 5.0862 71 H 17.3357 14.3595 5.1032 72 H 19.2677 14.3654 5.1544 73 H 21.7261 14.3338 5.2165 74 H 21.7261 5.0899 5.2165 75 H 19.2677 5.0582 5.1544 76 H 17.3357 5.0641 5.1032 77 H 14.9333 5.0681 5.0862 78 H 13.0235 5.0681 5.0862 79 H 10.6211 5.0641 5.1032 80 H 8.6891 5.0582 5.1544 81 H 6.2307 5.0899 5.2165 82 H 4.9858 7.2558 5.1835 83 H 4.9940 9.7118 5.1197 84 H 4.9858 12.1678 5.1835 85 H 22.9711 12.1678 5.1835 86 H 22.9628 9.7118 5.1197 87 H 22.9711 7.2558 5.1835 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C C H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:39:09 -1.51 -935.081895 3 11 iter: 2 23:39:25 -2.51 -2.38 -935.140228 5 12 iter: 3 23:39:40 -3.47 -2.61 -935.136803 5 8 iter: 4 23:39:55 -3.67 -2.89 -935.136099 4 4 iter: 5 23:40:10 -4.27 -3.37 -935.138244 3 3 iter: 6 23:40:25 -5.00 -3.64 -935.138343 3 3 iter: 7 23:40:40 -5.71 -4.10 -935.138617 2 2 iter: 8 23:40:55 -6.23 -4.42 -935.138547 2 2 iter: 9 23:41:09 -6.77 -4.76 -935.138405 1 2 iter: 10 23:41:24 -7.22 -5.03 -935.138413 1 1 iter: 11 23:41:39 -7.64 -5.32 -935.138438 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +669.260762 Potential: -720.899920 External: +0.000000 XC: -890.536949 Entropy (-ST): -0.000180 Local: +7.037759 ------------------------- Free Energy: -935.138528 Zero Kelvin: -935.138438 Fermi Level: -3.13216 Band Eigenvalues Occupancy 0 -21.94457 2.00000 1 -21.70417 2.00000 2 -21.32993 2.00000 3 -21.10831 2.00000 4 -20.86416 2.00000 5 -20.82933 2.00000 6 -20.50831 2.00000 7 -20.09403 2.00000 8 -20.08314 2.00000 9 -19.78594 2.00000 10 -19.61373 2.00000 11 -19.57384 2.00000 12 -19.25166 2.00000 13 -19.20875 2.00000 14 -19.20473 2.00000 15 -19.07101 2.00000 16 -18.84526 2.00000 17 -18.47895 2.00000 18 -18.36296 2.00000 19 -18.28745 2.00000 20 -18.07513 2.00000 21 -17.92583 2.00000 22 -17.82802 2.00000 23 -17.65737 2.00000 24 -17.51431 2.00000 25 -17.47628 2.00000 26 -17.45632 2.00000 27 -17.39607 2.00000 28 -17.28466 2.00000 29 -16.71119 2.00000 30 -16.65432 2.00000 31 -15.84374 2.00000 32 -15.80683 2.00000 33 -15.79893 2.00000 34 -15.41369 2.00000 35 -15.36825 2.00000 36 -15.15913 2.00000 37 -15.05885 2.00000 38 -15.03477 2.00000 39 -14.91835 2.00000 40 -14.81260 2.00000 41 -14.52329 2.00000 42 -14.33501 2.00000 43 -14.27462 2.00000 44 -14.17997 2.00000 45 -13.62986 2.00000 46 -13.54337 2.00000 47 -13.38700 2.00000 48 -13.36829 2.00000 49 -13.09881 2.00000 50 -12.98716 2.00000 51 -12.88150 2.00000 52 -12.72471 2.00000 53 -12.56946 2.00000 54 -12.34223 2.00000 55 -12.30713 2.00000 56 -12.12260 2.00000 57 -12.03764 2.00000 58 -11.89809 2.00000 59 -11.82204 2.00000 60 -11.70575 2.00000 61 -11.68302 2.00000 62 -11.45393 2.00000 63 -11.16877 2.00000 64 -11.09189 2.00000 65 -11.05825 2.00000 66 -10.98331 2.00000 67 -10.86425 2.00000 68 -10.61724 2.00000 69 -10.56267 2.00000 70 -10.47093 2.00000 71 -10.40900 2.00000 72 -10.30903 2.00000 73 -10.26744 2.00000 74 -10.12151 2.00000 75 -10.09253 2.00000 76 -9.86170 2.00000 77 -9.81446 2.00000 78 -9.74566 2.00000 79 -9.74504 2.00000 80 -9.66479 2.00000 81 -9.49812 2.00000 82 -9.47161 2.00000 83 -9.40845 2.00000 84 -9.38045 2.00000 85 -9.37094 2.00000 86 -9.19202 2.00000 87 -9.17339 2.00000 88 -9.14604 2.00000 89 -9.08528 2.00000 90 -9.02810 2.00000 91 -8.84944 2.00000 92 -8.81306 2.00000 93 -8.80136 2.00000 94 -8.79457 2.00000 95 -8.79278 2.00000 96 -8.71713 2.00000 97 -8.60412 2.00000 98 -8.56589 2.00000 99 -8.54326 2.00000 100 -8.40877 2.00000 101 -8.33078 2.00000 102 -8.10855 2.00000 103 -8.02279 2.00000 104 -8.01038 2.00000 105 -7.93498 2.00000 106 -7.86608 2.00000 107 -7.81561 2.00000 108 -7.81493 2.00000 109 -7.80190 2.00000 110 -7.79447 2.00000 111 -7.74680 2.00000 112 -7.58351 2.00000 113 -7.51527 2.00000 114 -7.31667 2.00000 115 -7.11521 2.00000 116 -7.09894 2.00000 117 -7.03358 2.00000 118 -7.03309 2.00000 119 -7.03014 2.00000 120 -6.73105 2.00000 121 -6.64648 2.00000 122 -6.55816 2.00000 123 -6.54166 2.00000 124 -6.49812 2.00000 125 -6.20124 2.00000 126 -6.19365 2.00000 127 -5.76369 2.00000 128 -5.70890 2.00000 129 -5.63401 2.00000 130 -5.52679 2.00000 131 -5.46999 2.00000 132 -5.44437 2.00000 133 -5.27046 2.00000 134 -5.17556 2.00000 135 -4.98806 2.00000 136 -4.80827 2.00000 137 -4.42786 2.00000 138 -4.34949 2.00000 139 -3.20765 1.99895 140 -3.05667 0.00105 141 -2.14387 0.00000 142 -2.13818 0.00000 143 -1.91782 0.00000 144 -1.81024 0.00000 145 -1.28672 0.00000 146 -1.16809 0.00000 147 -1.09531 0.00000 148 -0.94446 0.00000 149 -0.92024 0.00000 150 -0.63050 0.00000 151 -0.57859 0.00000 152 -0.29507 0.00000 153 -0.26676 0.00000 Dipole Moment: [ 1.11352480e-06 1.47361802e-06 -5.72322550e-02] Forces in eV/Ang: 0 H 0.03526 0.00000 0.00614 1 C -0.05727 0.00000 0.01676 2 C 0.06914 0.00000 -0.01019 3 C 0.04055 0.00000 0.01550 4 C -0.06486 0.00000 0.01530 5 C 0.06486 0.00000 0.01530 6 C -0.04055 0.00000 0.01550 7 C -0.06914 0.00000 -0.01019 8 C 0.05727 0.00000 0.01676 9 H -0.03526 0.00000 0.00614 10 C -0.03029 0.00799 -0.01746 11 C -0.01915 0.01051 0.00001 12 C -0.01757 -0.01337 0.00139 13 C 0.00433 -0.01869 0.01814 14 C -0.00093 0.00505 -0.01528 15 C -0.01867 0.00631 0.02165 16 C -0.00100 0.01249 -0.00941 17 C -0.00776 0.00342 0.00596 18 C 0.00776 0.00342 0.00596 19 C 0.00100 0.01249 -0.00941 20 C 0.01867 0.00631 0.02165 21 C 0.00093 0.00505 -0.01528 22 C -0.00433 -0.01869 0.01814 23 C 0.01757 -0.01337 0.00139 24 C 0.01915 0.01051 0.00001 25 C 0.03029 0.00799 -0.01746 26 C 0.02319 0.00000 -0.00452 27 C -0.00039 0.01263 0.03416 28 C -0.00785 0.00262 -0.02348 29 C -0.00928 0.00000 0.01258 30 C -0.01371 0.00000 -0.00323 31 C -0.01244 -0.00240 0.01417 32 C -0.00283 0.00127 -0.03161 33 C -0.00463 0.00000 -0.00518 34 C 0.00463 0.00000 -0.00518 35 C 0.00283 0.00127 -0.03161 36 C 0.01244 -0.00240 0.01417 37 C 0.01371 0.00000 -0.00323 38 C 0.00928 0.00000 0.01258 39 C 0.00785 0.00262 -0.02348 40 C 0.00039 0.01263 0.03416 41 C -0.02319 0.00000 -0.00452 42 C -0.03029 -0.00799 -0.01746 43 C -0.00039 -0.01263 0.03416 44 C -0.00785 -0.00262 -0.02348 45 C 0.00433 0.01869 0.01814 46 C -0.00093 -0.00505 -0.01528 47 C -0.01244 0.00240 0.01417 48 C -0.00283 -0.00127 -0.03161 49 C -0.00776 -0.00342 0.00596 50 C 0.00776 -0.00342 0.00596 51 C 0.00283 -0.00127 -0.03161 52 C 0.01244 0.00240 0.01417 53 C 0.00093 -0.00505 -0.01528 54 C -0.00433 0.01869 0.01814 55 C 0.00785 -0.00262 -0.02348 56 C 0.00039 -0.01263 0.03416 57 C 0.03029 -0.00799 -0.01746 58 C -0.01915 -0.01051 0.00001 59 C -0.01757 0.01337 0.00139 60 C -0.01867 -0.00631 0.02165 61 C -0.00100 -0.01249 -0.00941 62 C 0.00100 -0.01249 -0.00941 63 C 0.01867 -0.00631 0.02165 64 C 0.01757 0.01337 0.00139 65 C 0.01915 -0.01051 0.00001 66 H -0.02408 0.02079 -0.00285 67 H -0.05991 -0.00090 0.00177 68 H 0.00847 0.01086 0.00799 69 H -0.02140 0.02110 0.00740 70 H 0.02140 0.02110 0.00740 71 H -0.00847 0.01086 0.00799 72 H 0.05991 -0.00090 0.00177 73 H 0.02408 0.02079 -0.00285 74 H 0.02408 -0.02079 -0.00285 75 H 0.05991 0.00090 0.00177 76 H -0.00847 -0.01086 0.00799 77 H 0.02140 -0.02110 0.00740 78 H -0.02140 -0.02110 0.00740 79 H 0.00847 -0.01086 0.00799 80 H -0.05991 0.00090 0.00177 81 H -0.02408 -0.02079 -0.00285 82 H -0.03071 -0.03524 0.00339 83 H 0.04043 0.00000 0.01847 84 H -0.03071 0.03524 0.00339 85 H 0.03071 0.03524 0.00339 86 H -0.04043 0.00000 0.01847 87 H 0.03071 -0.03524 0.00339 Positions: 0 H 8.4094 9.7118 8.2299 1 C 9.4824 9.7118 8.2723 2 C 10.7084 9.7118 8.2878 3 C 12.0645 9.7118 8.2919 4 C 13.3055 9.7118 8.2880 5 C 14.6513 9.7118 8.2880 6 C 15.8923 9.7118 8.2919 7 C 17.2484 9.7118 8.2878 8 C 18.4744 9.7118 8.2723 9 H 19.5474 9.7118 8.2299 10 C 6.0759 12.1832 5.1560 11 C 6.7706 13.3858 5.1743 12 C 8.1768 13.4001 5.1402 13 C 8.9241 12.2020 5.0898 14 C 10.3827 12.1935 5.0627 15 C 11.1283 13.3952 5.0808 16 C 12.5108 13.3945 5.0703 17 C 13.2528 12.1883 5.0380 18 C 14.7041 12.1883 5.0380 19 C 15.4460 13.3945 5.0703 20 C 16.8285 13.3952 5.0808 21 C 17.5741 12.1935 5.0627 22 C 19.0327 12.2020 5.0898 23 C 19.7800 13.4001 5.1402 24 C 21.1863 13.3858 5.1743 25 C 21.8809 12.1832 5.1560 26 C 6.0896 9.7118 5.1118 27 C 6.7790 10.9425 5.1083 28 C 8.2257 10.9501 5.0766 29 C 8.9447 9.7118 5.0410 30 C 10.3816 9.7118 5.0059 31 C 11.0964 10.9522 5.0189 32 C 12.5388 10.9512 5.0101 33 C 13.2609 9.7118 4.9888 34 C 14.6959 9.7118 4.9888 35 C 15.4181 10.9512 5.0101 36 C 16.8604 10.9522 5.0189 37 C 17.5752 9.7118 5.0059 38 C 19.0121 9.7118 5.0410 39 C 19.7311 10.9501 5.0766 40 C 21.1778 10.9425 5.1083 41 C 21.8672 9.7118 5.1118 42 C 6.0759 7.2404 5.1560 43 C 6.7790 8.4811 5.1083 44 C 8.2257 8.4735 5.0766 45 C 8.9241 7.2216 5.0898 46 C 10.3827 7.2302 5.0627 47 C 11.0964 8.4715 5.0189 48 C 12.5388 8.4724 5.0101 49 C 13.2528 7.2353 5.0380 50 C 14.7041 7.2353 5.0380 51 C 15.4181 8.4724 5.0101 52 C 16.8604 8.4715 5.0189 53 C 17.5741 7.2302 5.0627 54 C 19.0327 7.2216 5.0898 55 C 19.7311 8.4735 5.0766 56 C 21.1778 8.4811 5.1083 57 C 21.8809 7.2404 5.1560 58 C 6.7706 6.0378 5.1743 59 C 8.1768 6.0235 5.1402 60 C 11.1283 6.0285 5.0808 61 C 12.5108 6.0292 5.0703 62 C 15.4460 6.0292 5.0703 63 C 16.8285 6.0285 5.0808 64 C 19.7800 6.0235 5.1402 65 C 21.1863 6.0378 5.1743 66 H 6.2278 14.3344 5.2161 67 H 8.6857 14.3645 5.1545 68 H 10.6201 14.3588 5.1041 69 H 13.0230 14.3560 5.0869 70 H 14.9338 14.3560 5.0869 71 H 17.3367 14.3588 5.1041 72 H 19.2711 14.3645 5.1545 73 H 21.7290 14.3344 5.2161 74 H 21.7290 5.0892 5.2161 75 H 19.2711 5.0591 5.1545 76 H 17.3367 5.0648 5.1041 77 H 14.9338 5.0677 5.0869 78 H 13.0230 5.0677 5.0869 79 H 10.6201 5.0648 5.1041 80 H 8.6857 5.0591 5.1545 81 H 6.2278 5.0892 5.2161 82 H 4.9826 7.2565 5.1824 83 H 4.9934 9.7118 5.1233 84 H 4.9826 12.1672 5.1824 85 H 22.9742 12.1672 5.1824 86 H 22.9635 9.7118 5.1233 87 H 22.9742 7.2565 5.1824 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C C H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:41:57 -1.42 -935.067151 3 12 iter: 2 23:42:13 -2.44 -2.34 -935.143929 5 12 iter: 3 23:42:29 -3.40 -2.57 -935.139881 5 8 iter: 4 23:42:44 -3.57 -2.84 -935.138912 4 5 iter: 5 23:42:59 -4.17 -3.33 -935.141464 3 3 iter: 6 23:43:14 -4.91 -3.62 -935.141359 2 3 iter: 7 23:43:28 -5.62 -4.07 -935.141739 2 2 iter: 8 23:43:43 -6.09 -4.41 -935.141580 1 2 iter: 9 23:43:58 -6.66 -4.70 -935.141460 1 2 iter: 10 23:44:13 -7.12 -4.91 -935.141515 1 2 iter: 11 23:44:27 -7.55 -5.35 -935.141552 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +668.225615 Potential: -720.097881 External: +0.000000 XC: -890.306765 Entropy (-ST): -0.000170 Local: +7.037565 ------------------------- Free Energy: -935.141637 Zero Kelvin: -935.141552 Fermi Level: -3.13201 Band Eigenvalues Occupancy 0 -21.94048 2.00000 1 -21.70462 2.00000 2 -21.32869 2.00000 3 -21.10371 2.00000 4 -20.86315 2.00000 5 -20.82839 2.00000 6 -20.50714 2.00000 7 -20.09241 2.00000 8 -20.08250 2.00000 9 -19.78125 2.00000 10 -19.61148 2.00000 11 -19.57315 2.00000 12 -19.25130 2.00000 13 -19.20711 2.00000 14 -19.20361 2.00000 15 -19.06917 2.00000 16 -18.84385 2.00000 17 -18.47872 2.00000 18 -18.36278 2.00000 19 -18.28611 2.00000 20 -18.07035 2.00000 21 -17.92467 2.00000 22 -17.82597 2.00000 23 -17.65609 2.00000 24 -17.51477 2.00000 25 -17.47799 2.00000 26 -17.45397 2.00000 27 -17.39478 2.00000 28 -17.28489 2.00000 29 -16.71339 2.00000 30 -16.65053 2.00000 31 -15.84245 2.00000 32 -15.80656 2.00000 33 -15.79774 2.00000 34 -15.41136 2.00000 35 -15.36669 2.00000 36 -15.15927 2.00000 37 -15.05845 2.00000 38 -15.03229 2.00000 39 -14.91822 2.00000 40 -14.81105 2.00000 41 -14.52177 2.00000 42 -14.33716 2.00000 43 -14.27420 2.00000 44 -14.18101 2.00000 45 -13.63092 2.00000 46 -13.54085 2.00000 47 -13.38729 2.00000 48 -13.36661 2.00000 49 -13.09889 2.00000 50 -12.98605 2.00000 51 -12.88041 2.00000 52 -12.72214 2.00000 53 -12.56707 2.00000 54 -12.34153 2.00000 55 -12.30768 2.00000 56 -12.12166 2.00000 57 -12.03649 2.00000 58 -11.89903 2.00000 59 -11.82278 2.00000 60 -11.70583 2.00000 61 -11.68295 2.00000 62 -11.45295 2.00000 63 -11.16365 2.00000 64 -11.08938 2.00000 65 -11.05827 2.00000 66 -10.98455 2.00000 67 -10.86235 2.00000 68 -10.61645 2.00000 69 -10.56515 2.00000 70 -10.46940 2.00000 71 -10.41049 2.00000 72 -10.30687 2.00000 73 -10.26721 2.00000 74 -10.11775 2.00000 75 -10.09492 2.00000 76 -9.86336 2.00000 77 -9.81472 2.00000 78 -9.74516 2.00000 79 -9.74281 2.00000 80 -9.66454 2.00000 81 -9.50006 2.00000 82 -9.47009 2.00000 83 -9.40972 2.00000 84 -9.37951 2.00000 85 -9.36845 2.00000 86 -9.19276 2.00000 87 -9.17128 2.00000 88 -9.14267 2.00000 89 -9.08319 2.00000 90 -9.02915 2.00000 91 -8.84854 2.00000 92 -8.81297 2.00000 93 -8.80005 2.00000 94 -8.79270 2.00000 95 -8.79225 2.00000 96 -8.71961 2.00000 97 -8.60213 2.00000 98 -8.56344 2.00000 99 -8.54217 2.00000 100 -8.40770 2.00000 101 -8.33274 2.00000 102 -8.10910 2.00000 103 -8.02112 2.00000 104 -8.01018 2.00000 105 -7.93406 2.00000 106 -7.86649 2.00000 107 -7.81776 2.00000 108 -7.81546 2.00000 109 -7.79997 2.00000 110 -7.79494 2.00000 111 -7.74528 2.00000 112 -7.58096 2.00000 113 -7.51345 2.00000 114 -7.31715 2.00000 115 -7.11414 2.00000 116 -7.10220 2.00000 117 -7.03210 2.00000 118 -7.03199 2.00000 119 -7.03025 2.00000 120 -6.73253 2.00000 121 -6.64590 2.00000 122 -6.55753 2.00000 123 -6.54082 2.00000 124 -6.49776 2.00000 125 -6.20155 2.00000 126 -6.19423 2.00000 127 -5.76047 2.00000 128 -5.70931 2.00000 129 -5.63270 2.00000 130 -5.52679 2.00000 131 -5.46838 2.00000 132 -5.44600 2.00000 133 -5.27130 2.00000 134 -5.17558 2.00000 135 -4.98762 2.00000 136 -4.80903 2.00000 137 -4.43041 2.00000 138 -4.34748 2.00000 139 -3.20814 1.99901 140 -3.05589 0.00099 141 -2.14463 0.00000 142 -2.13896 0.00000 143 -1.91970 0.00000 144 -1.81002 0.00000 145 -1.28766 0.00000 146 -1.16869 0.00000 147 -1.09605 0.00000 148 -0.94585 0.00000 149 -0.92078 0.00000 150 -0.63121 0.00000 151 -0.57949 0.00000 152 -0.29661 0.00000 153 -0.26934 0.00000 Dipole Moment: [ 1.11959175e-06 1.47007653e-06 -5.78843559e-02] Forces in eV/Ang: 0 H 0.04126 0.00000 0.00674 1 C -0.04936 0.00000 0.01683 2 C 0.06950 0.00000 -0.00551 3 C 0.05469 0.00000 0.00883 4 C -0.07922 0.00000 0.01722 5 C 0.07922 0.00000 0.01722 6 C -0.05469 0.00000 0.00883 7 C -0.06950 0.00000 -0.00551 8 C 0.04936 0.00000 0.01683 9 H -0.04126 0.00000 0.00674 10 C -0.02299 0.01408 -0.00438 11 C -0.01396 0.00757 -0.01212 12 C 0.00412 -0.01248 -0.00024 13 C 0.01228 -0.02039 0.01316 14 C 0.01861 0.00784 -0.00665 15 C -0.00360 0.01421 0.01538 16 C -0.00730 0.00303 -0.00433 17 C 0.00022 0.00596 0.01070 18 C -0.00022 0.00596 0.01070 19 C 0.00730 0.00303 -0.00433 20 C 0.00360 0.01421 0.01538 21 C -0.01861 0.00784 -0.00665 22 C -0.01228 -0.02039 0.01316 23 C -0.00412 -0.01248 -0.00024 24 C 0.01396 0.00757 -0.01212 25 C 0.02299 0.01408 -0.00438 26 C 0.01054 0.00000 -0.01846 27 C -0.01567 0.01553 0.04033 28 C -0.01440 0.00589 -0.01273 29 C -0.02763 0.00000 -0.01891 30 C -0.01152 0.00000 0.04491 31 C 0.00359 -0.00188 -0.00757 32 C 0.00821 0.00073 -0.03975 33 C 0.00633 0.00000 0.00752 34 C -0.00633 0.00000 0.00752 35 C -0.00821 0.00073 -0.03975 36 C -0.00359 -0.00188 -0.00757 37 C 0.01152 0.00000 0.04491 38 C 0.02763 0.00000 -0.01891 39 C 0.01440 0.00589 -0.01273 40 C 0.01567 0.01553 0.04033 41 C -0.01054 0.00000 -0.01846 42 C -0.02299 -0.01408 -0.00438 43 C -0.01567 -0.01553 0.04033 44 C -0.01440 -0.00589 -0.01273 45 C 0.01228 0.02039 0.01316 46 C 0.01861 -0.00784 -0.00665 47 C 0.00359 0.00188 -0.00757 48 C 0.00821 -0.00073 -0.03975 49 C 0.00022 -0.00596 0.01070 50 C -0.00022 -0.00596 0.01070 51 C -0.00821 -0.00073 -0.03975 52 C -0.00359 0.00188 -0.00757 53 C -0.01861 -0.00784 -0.00665 54 C -0.01228 0.02039 0.01316 55 C 0.01440 -0.00589 -0.01273 56 C 0.01567 -0.01553 0.04033 57 C 0.02299 -0.01408 -0.00438 58 C -0.01396 -0.00757 -0.01212 59 C 0.00412 0.01248 -0.00024 60 C -0.00360 -0.01421 0.01538 61 C -0.00730 -0.00303 -0.00433 62 C 0.00730 -0.00303 -0.00433 63 C 0.00360 -0.01421 0.01538 64 C -0.00412 0.01248 -0.00024 65 C 0.01396 -0.00757 -0.01212 66 H -0.02745 0.01306 -0.00099 67 H -0.05889 0.00681 0.00515 68 H 0.00289 0.01820 0.01040 69 H -0.03197 0.01098 0.00573 70 H 0.03197 0.01098 0.00573 71 H -0.00289 0.01820 0.01040 72 H 0.05889 0.00681 0.00515 73 H 0.02745 0.01306 -0.00099 74 H 0.02745 -0.01306 -0.00099 75 H 0.05889 -0.00681 0.00515 76 H -0.00289 -0.01820 0.01040 77 H 0.03197 -0.01098 0.00573 78 H -0.03197 -0.01098 0.00573 79 H 0.00289 -0.01820 0.01040 80 H -0.05889 -0.00681 0.00515 81 H -0.02745 -0.01306 -0.00099 82 H -0.02617 -0.02942 0.00268 83 H 0.03447 0.00000 0.01686 84 H -0.02617 0.02942 0.00268 85 H 0.02617 0.02942 0.00268 86 H -0.03447 0.00000 0.01686 87 H 0.02617 -0.02942 0.00268 Positions: 0 H 8.4093 9.7118 8.2308 1 C 9.4820 9.7118 8.2745 2 C 10.7084 9.7118 8.2884 3 C 12.0645 9.7118 8.2949 4 C 13.3053 9.7118 8.2904 5 C 14.6515 9.7118 8.2904 6 C 15.8923 9.7118 8.2949 7 C 17.2484 9.7118 8.2884 8 C 18.4748 9.7118 8.2745 9 H 19.5475 9.7118 8.2308 10 C 6.0716 12.1826 5.1549 11 C 6.7655 13.3853 5.1747 12 C 8.1722 13.3986 5.1410 13 C 8.9209 12.2015 5.0907 14 C 10.3800 12.1932 5.0626 15 C 11.1266 13.3941 5.0823 16 C 12.5095 13.3942 5.0700 17 C 13.2522 12.1883 5.0369 18 C 14.7046 12.1883 5.0369 19 C 15.4473 13.3942 5.0700 20 C 16.8303 13.3941 5.0823 21 C 17.5768 12.1932 5.0626 22 C 19.0359 12.2015 5.0907 23 C 19.7846 13.3986 5.1410 24 C 21.1913 13.3853 5.1747 25 C 21.8853 12.1826 5.1549 26 C 6.0883 9.7118 5.1148 27 C 6.7767 10.9426 5.1093 28 C 8.2233 10.9498 5.0763 29 C 8.9425 9.7118 5.0423 30 C 10.3794 9.7118 5.0039 31 C 11.0942 10.9520 5.0189 32 C 12.5373 10.9511 5.0086 33 C 13.2603 9.7118 4.9860 34 C 14.6966 9.7118 4.9860 35 C 15.4195 10.9511 5.0086 36 C 16.8626 10.9520 5.0189 37 C 17.5774 9.7118 5.0039 38 C 19.0143 9.7118 5.0423 39 C 19.7335 10.9498 5.0763 40 C 21.1801 10.9426 5.1093 41 C 21.8685 9.7118 5.1148 42 C 6.0716 7.2411 5.1549 43 C 6.7767 8.4811 5.1093 44 C 8.2233 8.4739 5.0763 45 C 8.9209 7.2222 5.0907 46 C 10.3800 7.2304 5.0626 47 C 11.0942 8.4717 5.0189 48 C 12.5373 8.4725 5.0086 49 C 13.2522 7.2354 5.0369 50 C 14.7046 7.2354 5.0369 51 C 15.4195 8.4725 5.0086 52 C 16.8626 8.4717 5.0189 53 C 17.5768 7.2304 5.0626 54 C 19.0359 7.2222 5.0907 55 C 19.7335 8.4739 5.0763 56 C 21.1801 8.4811 5.1093 57 C 21.8853 7.2411 5.1549 58 C 6.7655 6.0383 5.1747 59 C 8.1722 6.0250 5.1410 60 C 11.1266 6.0295 5.0823 61 C 12.5095 6.0294 5.0700 62 C 15.4473 6.0294 5.0700 63 C 16.8303 6.0295 5.0823 64 C 19.7846 6.0250 5.1410 65 C 21.1913 6.0383 5.1747 66 H 6.2233 14.3346 5.2156 67 H 8.6803 14.3629 5.1548 68 H 10.6188 14.3578 5.1055 69 H 13.0217 14.3562 5.0880 70 H 14.9351 14.3562 5.0880 71 H 17.3381 14.3578 5.1055 72 H 19.2765 14.3629 5.1548 73 H 21.7335 14.3346 5.2156 74 H 21.7335 5.0891 5.2156 75 H 19.2765 5.0608 5.1548 76 H 17.3381 5.0658 5.1055 77 H 14.9351 5.0674 5.0880 78 H 13.0217 5.0674 5.0880 79 H 10.6188 5.0658 5.1055 80 H 8.6803 5.0608 5.1548 81 H 6.2233 5.0891 5.2156 82 H 4.9780 7.2570 5.1810 83 H 4.9927 9.7118 5.1284 84 H 4.9780 12.1667 5.1810 85 H 22.9788 12.1667 5.1810 86 H 22.9641 9.7118 5.1284 87 H 22.9788 7.2570 5.1810 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H CH | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C C H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:44:45 -1.18 -935.009436 3 12 iter: 2 23:45:02 -2.20 -2.21 -935.149915 6 13 iter: 3 23:45:17 -3.17 -2.45 -935.144419 6 9 iter: 4 23:45:33 -3.33 -2.71 -935.141906 4 6 iter: 5 23:45:48 -3.92 -3.23 -935.145853 3 3 iter: 6 23:46:03 -4.68 -3.49 -935.145820 3 3 iter: 7 23:46:18 -5.41 -3.94 -935.146102 2 3 iter: 8 23:46:32 -5.88 -4.29 -935.146098 2 2 iter: 9 23:46:47 -6.44 -4.61 -935.146021 1 2 iter: 10 23:47:02 -6.87 -4.80 -935.146082 1 2 iter: 11 23:47:17 -7.27 -5.17 -935.146093 1 1 iter: 12 23:47:31 -7.59 -5.50 -935.146083 1 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +667.374084 Potential: -719.445468 External: +0.000000 XC: -890.113429 Entropy (-ST): -0.000156 Local: +7.038809 ------------------------- Free Energy: -935.146161 Zero Kelvin: -935.146083 Fermi Level: -3.13131 Band Eigenvalues Occupancy 0 -21.93630 2.00000 1 -21.70532 2.00000 2 -21.32804 2.00000 3 -21.09875 2.00000 4 -20.86193 2.00000 5 -20.82803 2.00000 6 -20.50585 2.00000 7 -20.09121 2.00000 8 -20.08224 2.00000 9 -19.77619 2.00000 10 -19.61088 2.00000 11 -19.57191 2.00000 12 -19.25143 2.00000 13 -19.20547 2.00000 14 -19.20180 2.00000 15 -19.06873 2.00000 16 -18.84269 2.00000 17 -18.47936 2.00000 18 -18.36451 2.00000 19 -18.28421 2.00000 20 -18.06538 2.00000 21 -17.92298 2.00000 22 -17.82246 2.00000 23 -17.65352 2.00000 24 -17.51630 2.00000 25 -17.48165 2.00000 26 -17.45088 2.00000 27 -17.39461 2.00000 28 -17.28525 2.00000 29 -16.71733 2.00000 30 -16.64760 2.00000 31 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-5.75686 2.00000 128 -5.70939 2.00000 129 -5.63016 2.00000 130 -5.52529 2.00000 131 -5.46594 2.00000 132 -5.44928 2.00000 133 -5.27370 2.00000 134 -5.17550 2.00000 135 -4.98805 2.00000 136 -4.81073 2.00000 137 -4.43420 2.00000 138 -4.34590 2.00000 139 -3.20841 1.99910 140 -3.05421 0.00090 141 -2.14430 0.00000 142 -2.13853 0.00000 143 -1.92137 0.00000 144 -1.80932 0.00000 145 -1.28847 0.00000 146 -1.16893 0.00000 147 -1.09662 0.00000 148 -0.94628 0.00000 149 -0.92183 0.00000 150 -0.63178 0.00000 151 -0.58119 0.00000 152 -0.29735 0.00000 153 -0.27211 0.00000 Dipole Moment: [ 1.13044375e-06 1.46492345e-06 -5.81014760e-02] Forces in eV/Ang: 0 H 0.03207 0.00000 0.00692 1 C -0.00868 0.00000 0.01584 2 C 0.03837 0.00000 0.00234 3 C 0.04110 0.00000 0.00265 4 C -0.04903 0.00000 0.01696 5 C 0.04903 0.00000 0.01696 6 C -0.04110 0.00000 0.00265 7 C -0.03837 0.00000 0.00234 8 C 0.00868 0.00000 0.01584 9 H -0.03207 0.00000 0.00692 10 C -0.01480 0.01674 0.01125 11 C 0.00292 0.00434 -0.02149 12 C -0.00090 -0.00673 0.00292 13 C 0.02218 -0.00556 0.00458 14 C 0.02839 0.00668 0.00506 15 C 0.00114 0.02450 0.00349 16 C 0.00238 0.00027 0.00505 17 C 0.00235 0.00753 0.00969 18 C -0.00235 0.00753 0.00969 19 C -0.00238 0.00027 0.00505 20 C -0.00114 0.02450 0.00349 21 C -0.02839 0.00668 0.00506 22 C -0.02218 -0.00556 0.00458 23 C 0.00090 -0.00673 0.00292 24 C -0.00292 0.00434 -0.02149 25 C 0.01480 0.01674 0.01125 26 C -0.00138 0.00000 -0.02037 27 C -0.02535 0.01327 0.03401 28 C -0.02552 0.00560 0.00414 29 C -0.03180 0.00000 -0.04752 30 C -0.01142 0.00000 0.07888 31 C 0.01869 0.00228 -0.02841 32 C 0.02145 0.00130 -0.03687 33 C 0.01084 0.00000 0.01632 34 C -0.01084 0.00000 0.01632 35 C -0.02145 0.00130 -0.03687 36 C -0.01869 0.00228 -0.02841 37 C 0.01142 0.00000 0.07888 38 C 0.03180 0.00000 -0.04752 39 C 0.02552 0.00560 0.00414 40 C 0.02535 0.01327 0.03401 41 C 0.00138 0.00000 -0.02037 42 C -0.01480 -0.01674 0.01125 43 C -0.02535 -0.01327 0.03401 44 C -0.02552 -0.00560 0.00414 45 C 0.02218 0.00556 0.00458 46 C 0.02839 -0.00668 0.00506 47 C 0.01869 -0.00228 -0.02841 48 C 0.02145 -0.00130 -0.03687 49 C 0.00235 -0.00753 0.00969 50 C -0.00235 -0.00753 0.00969 51 C -0.02145 -0.00130 -0.03687 52 C -0.01869 -0.00228 -0.02841 53 C -0.02839 -0.00668 0.00506 54 C -0.02218 0.00556 0.00458 55 C 0.02552 -0.00560 0.00414 56 C 0.02535 -0.01327 0.03401 57 C 0.01480 -0.01674 0.01125 58 C 0.00292 -0.00434 -0.02149 59 C -0.00090 0.00673 0.00292 60 C 0.00114 -0.02450 0.00349 61 C 0.00238 -0.00027 0.00505 62 C -0.00238 -0.00027 0.00505 63 C -0.00114 -0.02450 0.00349 64 C 0.00090 0.00673 0.00292 65 C -0.00292 -0.00434 -0.02149 66 H -0.02582 0.00343 -0.00075 67 H -0.04928 0.02172 0.00811 68 H -0.00205 0.02352 0.01354 69 H -0.04064 0.00045 0.00449 70 H 0.04064 0.00045 0.00449 71 H 0.00205 0.02352 0.01354 72 H 0.04928 0.02172 0.00811 73 H 0.02582 0.00343 -0.00075 74 H 0.02582 -0.00343 -0.00075 75 H 0.04928 -0.02172 0.00811 76 H 0.00205 -0.02352 0.01354 77 H 0.04064 -0.00045 0.00449 78 H -0.04064 -0.00045 0.00449 79 H -0.00205 -0.02352 0.01354 80 H -0.04928 -0.02172 0.00811 81 H -0.02582 -0.00343 -0.00075 82 H -0.01765 -0.02121 0.00175 83 H 0.01504 0.00000 0.01510 84 H -0.01765 0.02121 0.00175 85 H 0.01765 0.02121 0.00175 86 H -0.01504 0.00000 0.01510 87 H 0.01765 -0.02121 0.00175 Positions: 0 H 8.4098 9.7118 8.2320 1 C 9.4821 9.7118 8.2774 2 C 10.7088 9.7118 8.2895 3 C 12.0648 9.7118 8.2986 4 C 13.3051 9.7118 8.2936 5 C 14.6517 9.7118 8.2936 6 C 15.8921 9.7118 8.2986 7 C 17.2480 9.7118 8.2895 8 C 18.4748 9.7118 8.2774 9 H 19.5470 9.7118 8.2320 10 C 6.0659 12.1819 5.1539 11 C 6.7594 13.3844 5.1748 12 C 8.1664 13.3966 5.1420 13 C 8.9173 12.2007 5.0918 14 C 10.3772 12.1928 5.0624 15 C 11.1244 13.3931 5.0841 16 C 12.5080 13.3937 5.0698 17 C 13.2516 12.1881 5.0356 18 C 14.7052 12.1881 5.0356 19 C 15.4488 13.3937 5.0698 20 C 16.8325 13.3931 5.0841 21 C 17.5796 12.1928 5.0624 22 C 19.0395 12.2007 5.0918 23 C 19.7904 13.3966 5.1420 24 C 21.1974 13.3844 5.1748 25 C 21.8909 12.1819 5.1539 26 C 6.0862 9.7118 5.1181 27 C 6.7732 10.9427 5.1112 28 C 8.2197 10.9493 5.0762 29 C 8.9391 9.7118 5.0428 30 C 10.3764 9.7118 5.0030 31 C 11.0919 10.9517 5.0182 32 C 12.5360 10.9510 5.0060 33 C 13.2597 9.7118 4.9829 34 C 14.6972 9.7118 4.9829 35 C 15.4208 10.9510 5.0060 36 C 16.8650 10.9517 5.0182 37 C 17.5804 9.7118 5.0030 38 C 19.0177 9.7118 5.0428 39 C 19.7371 10.9493 5.0762 40 C 21.1837 10.9427 5.1112 41 C 21.8707 9.7118 5.1181 42 C 6.0659 7.2417 5.1539 43 C 6.7732 8.4809 5.1112 44 C 8.2197 8.4744 5.0762 45 C 8.9173 7.2230 5.0918 46 C 10.3772 7.2309 5.0624 47 C 11.0919 8.4720 5.0182 48 C 12.5360 8.4727 5.0060 49 C 13.2516 7.2355 5.0356 50 C 14.7052 7.2355 5.0356 51 C 15.4208 8.4727 5.0060 52 C 16.8650 8.4720 5.0182 53 C 17.5796 7.2309 5.0624 54 C 19.0395 7.2230 5.0918 55 C 19.7371 8.4744 5.0762 56 C 21.1837 8.4809 5.1112 57 C 21.8909 7.2417 5.1539 58 C 6.7594 6.0392 5.1748 59 C 8.1664 6.0271 5.1420 60 C 11.1244 6.0305 5.0841 61 C 12.5080 6.0299 5.0698 62 C 15.4488 6.0299 5.0698 63 C 16.8325 6.0305 5.0841 64 C 19.7904 6.0271 5.1420 65 C 21.1974 6.0392 5.1748 66 H 6.2172 14.3344 5.2149 67 H 8.6730 14.3612 5.1553 68 H 10.6169 14.3568 5.1075 69 H 13.0194 14.3561 5.0893 70 H 14.9374 14.3561 5.0893 71 H 17.3399 14.3568 5.1075 72 H 19.2838 14.3612 5.1553 73 H 21.7397 14.3344 5.2149 74 H 21.7397 5.0893 5.2149 75 H 19.2838 5.0625 5.1553 76 H 17.3399 5.0669 5.1075 77 H 14.9374 5.0675 5.0893 78 H 13.0194 5.0675 5.0893 79 H 10.6169 5.0669 5.1075 80 H 8.6730 5.0625 5.1553 81 H 6.2172 5.0893 5.2149 82 H 4.9719 7.2576 5.1791 83 H 4.9915 9.7118 5.1352 84 H 4.9719 12.1660 5.1791 85 H 22.9849 12.1660 5.1791 86 H 22.9653 9.7118 5.1352 87 H 22.9849 7.2576 5.1791 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:47:49 -0.98 -934.932320 4 13 iter: 2 23:48:05 -2.00 -2.11 -935.156790 6 14 iter: 3 23:48:21 -2.97 -2.35 -935.150038 7 10 iter: 4 23:48:37 -3.13 -2.61 -935.145069 4 7 iter: 5 23:48:51 -3.71 -3.14 -935.151063 3 3 iter: 6 23:49:06 -4.48 -3.36 -935.151363 3 3 iter: 7 23:49:21 -5.22 -3.79 -935.151717 1 3 iter: 8 23:49:36 -5.72 -4.14 -935.151900 2 2 iter: 9 23:49:50 -6.20 -4.48 -935.151684 2 2 iter: 10 23:50:05 -6.61 -4.69 -935.151709 2 2 iter: 11 23:50:19 -7.05 -5.04 -935.151740 1 1 iter: 12 23:50:34 -7.37 -5.23 -935.151748 1 1 iter: 13 23:50:48 -7.70 -5.48 -935.151753 1 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +666.413885 Potential: -718.713421 External: +0.000000 XC: -889.892957 Entropy (-ST): -0.000140 Local: +7.040809 ------------------------- Free Energy: -935.151823 Zero Kelvin: -935.151753 Fermi Level: -3.13037 Band Eigenvalues Occupancy 0 -21.93147 2.00000 1 -21.70465 2.00000 2 -21.32756 2.00000 3 -21.09311 2.00000 4 -20.85941 2.00000 5 -20.82775 2.00000 6 -20.50425 2.00000 7 -20.09020 2.00000 8 -20.08216 2.00000 9 -19.77043 2.00000 10 -19.61129 2.00000 11 -19.56950 2.00000 12 -19.25150 2.00000 13 -19.20407 2.00000 14 -19.20008 2.00000 15 -19.06929 2.00000 16 -18.84158 2.00000 17 -18.47981 2.00000 18 -18.36658 2.00000 19 -18.28224 2.00000 20 -18.05963 2.00000 21 -17.92107 2.00000 22 -17.81790 2.00000 23 -17.65080 2.00000 24 -17.51749 2.00000 25 -17.48663 2.00000 26 -17.44738 2.00000 27 -17.39524 2.00000 28 -17.28506 2.00000 29 -16.72252 2.00000 30 -16.64460 2.00000 31 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2.00000 79 -9.73307 2.00000 80 -9.66569 2.00000 81 -9.50830 2.00000 82 -9.46356 2.00000 83 -9.41517 2.00000 84 -9.37756 2.00000 85 -9.36309 2.00000 86 -9.19533 2.00000 87 -9.16250 2.00000 88 -9.13418 2.00000 89 -9.07574 2.00000 90 -9.02878 2.00000 91 -8.84553 2.00000 92 -8.81347 2.00000 93 -8.79469 2.00000 94 -8.79417 2.00000 95 -8.78360 2.00000 96 -8.72650 2.00000 97 -8.60214 2.00000 98 -8.56292 2.00000 99 -8.53736 2.00000 100 -8.40553 2.00000 101 -8.33706 2.00000 102 -8.11454 2.00000 103 -8.01371 2.00000 104 -8.01081 2.00000 105 -7.93342 2.00000 106 -7.86924 2.00000 107 -7.82447 2.00000 108 -7.81502 2.00000 109 -7.79826 2.00000 110 -7.79787 2.00000 111 -7.74484 2.00000 112 -7.57521 2.00000 113 -7.50708 2.00000 114 -7.31727 2.00000 115 -7.11591 2.00000 116 -7.10831 2.00000 117 -7.03248 2.00000 118 -7.02732 2.00000 119 -7.02694 2.00000 120 -6.73789 2.00000 121 -6.64403 2.00000 122 -6.55620 2.00000 123 -6.53730 2.00000 124 -6.49658 2.00000 125 -6.20394 2.00000 126 -6.19915 2.00000 127 -5.75248 2.00000 128 -5.70945 2.00000 129 -5.62714 2.00000 130 -5.52367 2.00000 131 -5.46306 2.00000 132 -5.45361 2.00000 133 -5.27618 2.00000 134 -5.17535 2.00000 135 -4.98902 2.00000 136 -4.81306 2.00000 137 -4.43922 2.00000 138 -4.34407 2.00000 139 -3.20870 1.99921 140 -3.05205 0.00079 141 -2.14316 0.00000 142 -2.13722 0.00000 143 -1.92392 0.00000 144 -1.80857 0.00000 145 -1.28951 0.00000 146 -1.16936 0.00000 147 -1.09772 0.00000 148 -0.94761 0.00000 149 -0.92213 0.00000 150 -0.63238 0.00000 151 -0.58285 0.00000 152 -0.29896 0.00000 153 -0.27590 0.00000 Dipole Moment: [ 1.14392715e-06 1.45731889e-06 -5.79095406e-02] Forces in eV/Ang: 0 H 0.01749 0.00000 0.00698 1 C 0.04024 0.00000 0.01089 2 C -0.00430 0.00000 0.01166 3 C 0.01374 0.00000 -0.00302 4 C 0.00512 0.00000 0.01464 5 C -0.00512 0.00000 0.01464 6 C -0.01374 0.00000 -0.00302 7 C 0.00430 0.00000 0.01166 8 C -0.04024 0.00000 0.01089 9 H -0.01749 0.00000 0.00698 10 C -0.01362 0.00869 0.02103 11 C 0.00955 0.00919 -0.02370 12 C 0.00105 0.00855 0.00406 13 C 0.01510 0.00788 -0.00233 14 C 0.02667 0.01117 0.01228 15 C 0.01682 0.02398 -0.01216 16 C -0.00534 -0.00184 0.01568 17 C 0.00914 0.00711 0.00429 18 C -0.00914 0.00711 0.00429 19 C 0.00534 -0.00184 0.01568 20 C -0.01682 0.02398 -0.01216 21 C -0.02667 0.01117 0.01228 22 C -0.01510 0.00788 -0.00233 23 C -0.00105 0.00855 0.00406 24 C -0.00955 0.00919 -0.02370 25 C 0.01362 0.00869 0.02103 26 C -0.01023 0.00000 -0.01656 27 C -0.03102 0.00744 0.01977 28 C -0.01708 0.00990 0.01793 29 C -0.03031 0.00000 -0.05794 30 C -0.00073 0.00000 0.08467 31 C 0.02816 0.00219 -0.03788 32 C 0.02273 0.00238 -0.02505 33 C 0.01456 0.00000 0.01833 34 C -0.01456 0.00000 0.01833 35 C -0.02273 0.00238 -0.02505 36 C -0.02816 0.00219 -0.03788 37 C 0.00073 0.00000 0.08467 38 C 0.03031 0.00000 -0.05794 39 C 0.01708 0.00990 0.01793 40 C 0.03102 0.00744 0.01977 41 C 0.01023 0.00000 -0.01656 42 C -0.01362 -0.00869 0.02103 43 C -0.03102 -0.00744 0.01977 44 C -0.01708 -0.00990 0.01793 45 C 0.01510 -0.00788 -0.00233 46 C 0.02667 -0.01117 0.01228 47 C 0.02816 -0.00219 -0.03788 48 C 0.02273 -0.00238 -0.02505 49 C 0.00914 -0.00711 0.00429 50 C -0.00914 -0.00711 0.00429 51 C -0.02273 -0.00238 -0.02505 52 C -0.02816 -0.00219 -0.03788 53 C -0.02667 -0.01117 0.01228 54 C -0.01510 -0.00788 -0.00233 55 C 0.01708 -0.00990 0.01793 56 C 0.03102 -0.00744 0.01977 57 C 0.01362 -0.00869 0.02103 58 C 0.00955 -0.00919 -0.02370 59 C 0.00105 -0.00855 0.00406 60 C 0.01682 -0.02398 -0.01216 61 C -0.00534 0.00184 0.01568 62 C 0.00534 0.00184 0.01568 63 C -0.01682 -0.02398 -0.01216 64 C -0.00105 -0.00855 0.00406 65 C -0.00955 -0.00919 -0.02370 66 H -0.01167 -0.01215 -0.00203 67 H -0.03135 0.03329 0.00727 68 H -0.00722 0.03021 0.01722 69 H -0.03796 0.00043 0.00424 70 H 0.03796 0.00043 0.00424 71 H 0.00722 0.03021 0.01722 72 H 0.03135 0.03329 0.00727 73 H 0.01167 -0.01215 -0.00203 74 H 0.01167 0.01215 -0.00203 75 H 0.03135 -0.03329 0.00727 76 H 0.00722 -0.03021 0.01722 77 H 0.03796 -0.00043 0.00424 78 H -0.03796 -0.00043 0.00424 79 H -0.00722 -0.03021 0.01722 80 H -0.03135 -0.03329 0.00727 81 H -0.01167 0.01215 -0.00203 82 H -0.00225 -0.01421 0.00447 83 H -0.01334 0.00000 0.01138 84 H -0.00225 0.01421 0.00447 85 H 0.00225 0.01421 0.00447 86 H 0.01334 0.00000 0.01138 87 H 0.00225 -0.01421 0.00447 Positions: 0 H 8.4105 9.7118 8.2328 1 C 9.4825 9.7118 8.2793 2 C 10.7093 9.7118 8.2902 3 C 12.0651 9.7118 8.3007 4 C 13.3050 9.7118 8.2957 5 C 14.6518 9.7118 8.2957 6 C 15.8917 9.7118 8.3007 7 C 17.2475 9.7118 8.2902 8 C 18.4744 9.7118 8.2793 9 H 19.5464 9.7118 8.2328 10 C 6.0624 12.1818 5.1536 11 C 6.7561 13.3844 5.1744 12 C 8.1632 13.3957 5.1426 13 C 8.9157 12.2003 5.0925 14 C 10.3762 12.1928 5.0625 15 C 11.1234 13.3931 5.0849 16 C 12.5071 13.3936 5.0700 17 C 13.2514 12.1883 5.0350 18 C 14.7054 12.1883 5.0350 19 C 15.4497 13.3936 5.0700 20 C 16.8334 13.3931 5.0849 21 C 17.5806 12.1928 5.0625 22 C 19.0412 12.2003 5.0925 23 C 19.7937 13.3957 5.1426 24 C 21.2007 13.3844 5.1744 25 C 21.8945 12.1818 5.1536 26 C 6.0850 9.7118 5.1196 27 C 6.7707 10.9431 5.1128 28 C 8.2174 10.9493 5.0763 29 C 8.9367 9.7118 5.0421 30 C 10.3747 9.7118 5.0040 31 C 11.0910 10.9516 5.0173 32 C 12.5357 10.9510 5.0040 33 C 13.2596 9.7118 4.9816 34 C 14.6972 9.7118 4.9816 35 C 15.4212 10.9510 5.0040 36 C 16.8658 10.9516 5.0173 37 C 17.5821 9.7118 5.0040 38 C 19.0201 9.7118 5.0421 39 C 19.7394 10.9493 5.0763 40 C 21.1862 10.9431 5.1128 41 C 21.8718 9.7118 5.1196 42 C 6.0624 7.2419 5.1536 43 C 6.7707 8.4806 5.1128 44 C 8.2174 8.4744 5.0763 45 C 8.9157 7.2233 5.0925 46 C 10.3762 7.2308 5.0625 47 C 11.0910 8.4721 5.0173 48 C 12.5357 8.4727 5.0040 49 C 13.2514 7.2353 5.0350 50 C 14.7054 7.2353 5.0350 51 C 15.4212 8.4727 5.0040 52 C 16.8658 8.4721 5.0173 53 C 17.5806 7.2308 5.0625 54 C 19.0412 7.2233 5.0925 55 C 19.7394 8.4744 5.0763 56 C 21.1862 8.4806 5.1128 57 C 21.8945 7.2419 5.1536 58 C 6.7561 6.0393 5.1744 59 C 8.1632 6.0279 5.1426 60 C 11.1234 6.0305 5.0849 61 C 12.5071 6.0301 5.0700 62 C 15.4497 6.0301 5.0700 63 C 16.8334 6.0305 5.0849 64 C 19.7937 6.0279 5.1426 65 C 21.2007 6.0393 5.1744 66 H 6.2135 14.3343 5.2145 67 H 8.6680 14.3610 5.1557 68 H 10.6158 14.3570 5.1090 69 H 13.0173 14.3564 5.0901 70 H 14.9395 14.3564 5.0901 71 H 17.3410 14.3570 5.1090 72 H 19.2888 14.3610 5.1557 73 H 21.7433 14.3343 5.2145 74 H 21.7433 5.0893 5.2145 75 H 19.2888 5.0627 5.1557 76 H 17.3410 5.0666 5.1090 77 H 14.9395 5.0673 5.0901 78 H 13.0173 5.0673 5.0901 79 H 10.6158 5.0666 5.1090 80 H 8.6680 5.0627 5.1557 81 H 6.2135 5.0893 5.2145 82 H 4.9684 7.2574 5.1783 83 H 4.9909 9.7118 5.1392 84 H 4.9684 12.1663 5.1783 85 H 22.9884 12.1663 5.1783 86 H 22.9659 9.7118 5.1392 87 H 22.9884 7.2574 5.1783 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:51:06 -1.43 -935.074168 5 11 iter: 2 23:51:22 -2.46 -2.33 -935.155871 3 12 iter: 3 23:51:38 -3.42 -2.59 -935.153932 5 8 iter: 4 23:51:53 -3.62 -2.84 -935.153477 3 6 iter: 5 23:52:08 -4.17 -3.35 -935.155409 2 3 iter: 6 23:52:23 -4.90 -3.56 -935.155714 3 3 iter: 7 23:52:37 -5.57 -3.97 -935.155919 2 3 iter: 8 23:52:52 -6.09 -4.27 -935.156118 2 2 iter: 9 23:53:07 -6.56 -4.66 -935.155855 1 2 iter: 10 23:53:22 -6.95 -4.85 -935.155836 2 2 iter: 11 23:53:36 -7.43 -5.13 -935.156001 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +665.628711 Potential: -718.112251 External: +0.000000 XC: -889.713489 Entropy (-ST): -0.000135 Local: +7.041095 ------------------------- Free Energy: -935.156068 Zero Kelvin: -935.156001 Fermi Level: -3.12993 Band Eigenvalues Occupancy 0 -21.92799 2.00000 1 -21.70184 2.00000 2 -21.32643 2.00000 3 -21.08971 2.00000 4 -20.85631 2.00000 5 -20.82659 2.00000 6 -20.50234 2.00000 7 -20.08924 2.00000 8 -20.08076 2.00000 9 -19.76752 2.00000 10 -19.61225 2.00000 11 -19.56688 2.00000 12 -19.25047 2.00000 13 -19.20227 2.00000 14 -19.19863 2.00000 15 -19.07013 2.00000 16 -18.84116 2.00000 17 -18.47909 2.00000 18 -18.36722 2.00000 19 -18.28155 2.00000 20 -18.05767 2.00000 21 -17.91920 2.00000 22 -17.81517 2.00000 23 -17.64954 2.00000 24 -17.51726 2.00000 25 -17.48824 2.00000 26 -17.44634 2.00000 27 -17.39598 2.00000 28 -17.28397 2.00000 29 -16.72439 2.00000 30 -16.64441 2.00000 31 -15.83690 2.00000 32 -15.80386 2.00000 33 -15.79503 2.00000 34 -15.40138 2.00000 35 -15.36075 2.00000 36 -15.16264 2.00000 37 -15.05605 2.00000 38 -15.02512 2.00000 39 -14.91499 2.00000 40 -14.80691 2.00000 41 -14.52671 2.00000 42 -14.34217 2.00000 43 -14.27600 2.00000 44 -14.18304 2.00000 45 -13.63636 2.00000 46 -13.52784 2.00000 47 -13.38850 2.00000 48 -13.36876 2.00000 49 -13.10505 2.00000 50 -12.97821 2.00000 51 -12.87763 2.00000 52 -12.71397 2.00000 53 -12.55938 2.00000 54 -12.33844 2.00000 55 -12.30768 2.00000 56 -12.12462 2.00000 57 -12.03922 2.00000 58 -11.90066 2.00000 59 -11.82876 2.00000 60 -11.71046 2.00000 61 -11.68580 2.00000 62 -11.44450 2.00000 63 -11.14918 2.00000 64 -11.07983 2.00000 65 -11.06093 2.00000 66 -10.99249 2.00000 67 -10.85001 2.00000 68 -10.61111 2.00000 69 -10.57567 2.00000 70 -10.46152 2.00000 71 -10.41387 2.00000 72 -10.30125 2.00000 73 -10.26665 2.00000 74 -10.10756 2.00000 75 -10.10631 2.00000 76 -9.87353 2.00000 77 -9.81210 2.00000 78 -9.74748 2.00000 79 -9.72983 2.00000 80 -9.66608 2.00000 81 -9.51010 2.00000 82 -9.46138 2.00000 83 -9.41662 2.00000 84 -9.37647 2.00000 85 -9.36200 2.00000 86 -9.19567 2.00000 87 -9.16007 2.00000 88 -9.13175 2.00000 89 -9.07257 2.00000 90 -9.02721 2.00000 91 -8.84315 2.00000 92 -8.81406 2.00000 93 -8.79435 2.00000 94 -8.79239 2.00000 95 -8.78191 2.00000 96 -8.72801 2.00000 97 -8.60294 2.00000 98 -8.56399 2.00000 99 -8.53441 2.00000 100 -8.40450 2.00000 101 -8.33792 2.00000 102 -8.11794 2.00000 103 -8.01097 2.00000 104 -8.01020 2.00000 105 -7.93311 2.00000 106 -7.87046 2.00000 107 -7.82704 2.00000 108 -7.81586 2.00000 109 -7.79858 2.00000 110 -7.79781 2.00000 111 -7.74535 2.00000 112 -7.57391 2.00000 113 -7.50554 2.00000 114 -7.31627 2.00000 115 -7.11772 2.00000 116 -7.10806 2.00000 117 -7.03060 2.00000 118 -7.02727 2.00000 119 -7.02597 2.00000 120 -6.73971 2.00000 121 -6.64385 2.00000 122 -6.55624 2.00000 123 -6.53645 2.00000 124 -6.49658 2.00000 125 -6.20402 2.00000 126 -6.20044 2.00000 127 -5.75123 2.00000 128 -5.70908 2.00000 129 -5.62579 2.00000 130 -5.52291 2.00000 131 -5.46221 2.00000 132 -5.45530 2.00000 133 -5.27722 2.00000 134 -5.17474 2.00000 135 -4.98966 2.00000 136 -4.81434 2.00000 137 -4.44121 2.00000 138 -4.34409 2.00000 139 -3.20866 1.99924 140 -3.05119 0.00076 141 -2.14185 0.00000 142 -2.13578 0.00000 143 -1.92505 0.00000 144 -1.80934 0.00000 145 -1.29084 0.00000 146 -1.16908 0.00000 147 -1.09878 0.00000 148 -0.94909 0.00000 149 -0.92219 0.00000 150 -0.63326 0.00000 151 -0.58396 0.00000 152 -0.29933 0.00000 153 -0.27739 0.00000 Dipole Moment: [ 1.15018517e-06 1.45406954e-06 -5.72501196e-02] Forces in eV/Ang: 0 H 0.00819 0.00000 0.00695 1 C 0.05941 0.00000 0.00519 2 C -0.02397 0.00000 0.01719 3 C -0.00883 0.00000 -0.00528 4 C 0.04041 0.00000 0.01378 5 C -0.04041 0.00000 0.01378 6 C 0.00883 0.00000 -0.00528 7 C 0.02397 0.00000 0.01719 8 C -0.05941 0.00000 0.00519 9 H -0.00819 0.00000 0.00695 10 C -0.00186 0.01090 0.02235 11 C 0.00301 -0.00417 -0.01794 12 C 0.00882 0.01999 0.00245 13 C 0.00772 0.02021 -0.00417 14 C 0.01292 0.00577 0.01128 15 C 0.00717 0.02244 -0.01855 16 C 0.00234 -0.00033 0.01943 17 C 0.00612 0.00619 -0.00193 18 C -0.00612 0.00619 -0.00193 19 C -0.00234 -0.00033 0.01943 20 C -0.00717 0.02244 -0.01855 21 C -0.01292 0.00577 0.01128 22 C -0.00772 0.02021 -0.00417 23 C -0.00882 0.01999 0.00245 24 C -0.00301 -0.00417 -0.01794 25 C 0.00186 0.01090 0.02235 26 C -0.02422 0.00000 -0.00721 27 C -0.01977 0.00321 0.00367 28 C -0.00808 0.01126 0.02125 29 C -0.01083 0.00000 -0.03954 30 C 0.00649 0.00000 0.05674 31 C 0.02152 0.00672 -0.02954 32 C 0.01755 0.00136 -0.00989 33 C 0.00769 0.00000 0.01049 34 C -0.00769 0.00000 0.01049 35 C -0.01755 0.00136 -0.00989 36 C -0.02152 0.00672 -0.02954 37 C -0.00649 0.00000 0.05674 38 C 0.01083 0.00000 -0.03954 39 C 0.00808 0.01126 0.02125 40 C 0.01977 0.00321 0.00367 41 C 0.02422 0.00000 -0.00721 42 C -0.00186 -0.01090 0.02235 43 C -0.01977 -0.00321 0.00367 44 C -0.00808 -0.01126 0.02125 45 C 0.00772 -0.02021 -0.00417 46 C 0.01292 -0.00577 0.01128 47 C 0.02152 -0.00672 -0.02954 48 C 0.01755 -0.00136 -0.00989 49 C 0.00612 -0.00619 -0.00193 50 C -0.00612 -0.00619 -0.00193 51 C -0.01755 -0.00136 -0.00989 52 C -0.02152 -0.00672 -0.02954 53 C -0.01292 -0.00577 0.01128 54 C -0.00772 -0.02021 -0.00417 55 C 0.00808 -0.01126 0.02125 56 C 0.01977 -0.00321 0.00367 57 C 0.00186 -0.01090 0.02235 58 C 0.00301 0.00417 -0.01794 59 C 0.00882 -0.01999 0.00245 60 C 0.00717 -0.02244 -0.01855 61 C 0.00234 0.00033 0.01943 62 C -0.00234 0.00033 0.01943 63 C -0.00717 -0.02244 -0.01855 64 C -0.00882 -0.01999 0.00245 65 C -0.00301 0.00417 -0.01794 66 H -0.00145 -0.01601 -0.00353 67 H -0.01712 0.03630 0.00758 68 H -0.00473 0.02374 0.01805 69 H -0.02741 0.00414 0.00485 70 H 0.02741 0.00414 0.00485 71 H 0.00473 0.02374 0.01805 72 H 0.01712 0.03630 0.00758 73 H 0.00145 -0.01601 -0.00353 74 H 0.00145 0.01601 -0.00353 75 H 0.01712 -0.03630 0.00758 76 H 0.00473 -0.02374 0.01805 77 H 0.02741 -0.00414 0.00485 78 H -0.02741 -0.00414 0.00485 79 H -0.00473 -0.02374 0.01805 80 H -0.01712 -0.03630 0.00758 81 H -0.00145 0.01601 -0.00353 82 H -0.00090 -0.00930 0.00613 83 H -0.03109 0.00000 0.00745 84 H -0.00090 0.00930 0.00613 85 H 0.00090 0.00930 0.00613 86 H 0.03109 0.00000 0.00745 87 H 0.00090 -0.00930 0.00613 Positions: 0 H 8.4109 9.7118 8.2335 1 C 9.4829 9.7118 8.2806 2 C 10.7097 9.7118 8.2908 3 C 12.0653 9.7118 8.3018 4 C 13.3051 9.7118 8.2973 5 C 14.6518 9.7118 8.2973 6 C 15.8915 9.7118 8.3018 7 C 17.2471 9.7118 8.2908 8 C 18.4740 9.7118 8.2806 9 H 19.5459 9.7118 8.2335 10 C 6.0604 12.1825 5.1540 11 C 6.7544 13.3849 5.1737 12 C 8.1617 13.3962 5.1431 13 C 8.9152 12.2008 5.0930 14 C 10.3762 12.1934 5.0627 15 C 11.1230 13.3943 5.0852 16 C 12.5067 13.3940 5.0705 17 C 13.2514 12.1889 5.0348 18 C 14.7054 12.1889 5.0348 19 C 15.4502 13.3940 5.0705 20 C 16.8339 13.3943 5.0852 21 C 17.5806 12.1934 5.0627 22 C 19.0417 12.2008 5.0930 23 C 19.7951 13.3962 5.1431 24 C 21.2024 13.3849 5.1737 25 C 21.8964 12.1825 5.1540 26 C 6.0843 9.7118 5.1199 27 C 6.7689 10.9437 5.1142 28 C 8.2160 10.9499 5.0766 29 C 8.9350 9.7118 5.0405 30 C 10.3739 9.7118 5.0063 31 C 11.0911 10.9518 5.0162 32 C 12.5360 10.9512 5.0022 33 C 13.2598 9.7118 4.9812 34 C 14.6971 9.7118 4.9812 35 C 15.4208 10.9512 5.0022 36 C 16.8657 10.9518 5.0162 37 C 17.5829 9.7118 5.0063 38 C 19.0218 9.7118 5.0405 39 C 19.7408 10.9499 5.0766 40 C 21.1879 10.9437 5.1142 41 C 21.8725 9.7118 5.1199 42 C 6.0604 7.2411 5.1540 43 C 6.7689 8.4799 5.1142 44 C 8.2160 8.4738 5.0766 45 C 8.9152 7.2228 5.0930 46 C 10.3762 7.2302 5.0627 47 C 11.0911 8.4718 5.0162 48 C 12.5360 8.4724 5.0022 49 C 13.2514 7.2347 5.0348 50 C 14.7054 7.2347 5.0348 51 C 15.4208 8.4724 5.0022 52 C 16.8657 8.4718 5.0162 53 C 17.5806 7.2302 5.0627 54 C 19.0417 7.2228 5.0930 55 C 19.7408 8.4738 5.0766 56 C 21.1879 8.4799 5.1142 57 C 21.8964 7.2411 5.1540 58 C 6.7544 6.0387 5.1737 59 C 8.1617 6.0275 5.1431 60 C 11.1230 6.0293 5.0852 61 C 12.5067 6.0296 5.0705 62 C 15.4502 6.0296 5.0705 63 C 16.8339 6.0293 5.0852 64 C 19.7951 6.0275 5.1431 65 C 21.2024 6.0387 5.1737 66 H 6.2115 14.3348 5.2141 67 H 8.6642 14.3626 5.1562 68 H 10.6153 14.3584 5.1104 69 H 13.0152 14.3573 5.0908 70 H 14.9417 14.3573 5.0908 71 H 17.3416 14.3584 5.1104 72 H 19.2926 14.3626 5.1562 73 H 21.7454 14.3348 5.2141 74 H 21.7454 5.0888 5.2141 75 H 19.2926 5.0611 5.1562 76 H 17.3416 5.0652 5.1104 77 H 14.9417 5.0663 5.0908 78 H 13.0152 5.0663 5.0908 79 H 10.6153 5.0652 5.1104 80 H 8.6642 5.0611 5.1562 81 H 6.2115 5.0888 5.2141 82 H 4.9664 7.2565 5.1782 83 H 4.9905 9.7118 5.1414 84 H 4.9664 12.1672 5.1782 85 H 22.9904 12.1672 5.1782 86 H 22.9663 9.7118 5.1414 87 H 22.9904 7.2565 5.1782 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:53:54 -1.75 -935.116601 6 9 iter: 2 23:54:09 -2.78 -2.48 -935.156194 4 10 iter: 3 23:54:24 -3.73 -2.78 -935.156321 5 6 iter: 4 23:54:39 -4.04 -3.03 -935.157800 3 4 iter: 5 23:54:54 -4.54 -3.45 -935.158154 2 3 iter: 6 23:55:09 -5.16 -3.72 -935.158649 3 3 iter: 7 23:55:24 -5.74 -4.14 -935.158734 2 2 iter: 8 23:55:38 -6.24 -4.39 -935.159024 2 2 iter: 9 23:55:53 -6.71 -4.74 -935.158715 2 2 iter: 10 23:56:07 -7.15 -5.16 -935.158585 2 1 iter: 11 23:56:22 -7.57 -5.28 -935.158873 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +664.457260 Potential: -717.204927 External: +0.000000 XC: -889.450090 Entropy (-ST): -0.000136 Local: +7.038952 ------------------------- Free Energy: -935.158940 Zero Kelvin: -935.158873 Fermi Level: -3.13020 Band Eigenvalues Occupancy 0 -21.92433 2.00000 1 -21.69620 2.00000 2 -21.32352 2.00000 3 -21.08698 2.00000 4 -20.85213 2.00000 5 -20.82339 2.00000 6 -20.49976 2.00000 7 -20.08740 2.00000 8 -20.07753 2.00000 9 -19.76556 2.00000 10 -19.61288 2.00000 11 -19.56315 2.00000 12 -19.24744 2.00000 13 -19.20020 2.00000 14 -19.19655 2.00000 15 -19.07060 2.00000 16 -18.83999 2.00000 17 -18.47727 2.00000 18 -18.36504 2.00000 19 -18.28168 2.00000 20 -18.05721 2.00000 21 -17.91753 2.00000 22 -17.81296 2.00000 23 -17.64806 2.00000 24 -17.51593 2.00000 25 -17.48640 2.00000 26 -17.44615 2.00000 27 -17.39613 2.00000 28 -17.28236 2.00000 29 -16.72362 2.00000 30 -16.64542 2.00000 31 -15.83620 2.00000 32 -15.80300 2.00000 33 -15.79514 2.00000 34 -15.39825 2.00000 35 -15.35798 2.00000 36 -15.16186 2.00000 37 -15.05458 2.00000 38 -15.02508 2.00000 39 -14.91189 2.00000 40 -14.80628 2.00000 41 -14.52708 2.00000 42 -14.33940 2.00000 43 -14.27542 2.00000 44 -14.18334 2.00000 45 -13.63565 2.00000 46 -13.52564 2.00000 47 -13.38948 2.00000 48 -13.36927 2.00000 49 -13.10483 2.00000 50 -12.97676 2.00000 51 -12.87865 2.00000 52 -12.71240 2.00000 53 -12.55653 2.00000 54 -12.33755 2.00000 55 -12.30573 2.00000 56 -12.12440 2.00000 57 -12.03918 2.00000 58 -11.89788 2.00000 59 -11.82807 2.00000 60 -11.71157 2.00000 61 -11.68548 2.00000 62 -11.44343 2.00000 63 -11.15041 2.00000 64 -11.07721 2.00000 65 -11.06222 2.00000 66 -10.99168 2.00000 67 -10.84894 2.00000 68 -10.61085 2.00000 69 -10.57537 2.00000 70 -10.45859 2.00000 71 -10.41292 2.00000 72 -10.30221 2.00000 73 -10.26748 2.00000 74 -10.10760 2.00000 75 -10.10355 2.00000 76 -9.87314 2.00000 77 -9.80781 2.00000 78 -9.74949 2.00000 79 -9.72871 2.00000 80 -9.66658 2.00000 81 -9.50916 2.00000 82 -9.46062 2.00000 83 -9.41645 2.00000 84 -9.37425 2.00000 85 -9.36048 2.00000 86 -9.19506 2.00000 87 -9.16052 2.00000 88 -9.12992 2.00000 89 -9.07177 2.00000 90 -9.02400 2.00000 91 -8.84030 2.00000 92 -8.81279 2.00000 93 -8.79257 2.00000 94 -8.79033 2.00000 95 -8.78289 2.00000 96 -8.72693 2.00000 97 -8.60335 2.00000 98 -8.56492 2.00000 99 -8.53361 2.00000 100 -8.40328 2.00000 101 -8.33797 2.00000 102 -8.11955 2.00000 103 -8.01074 2.00000 104 -8.00826 2.00000 105 -7.93226 2.00000 106 -7.87362 2.00000 107 -7.82646 2.00000 108 -7.81565 2.00000 109 -7.79811 2.00000 110 -7.79778 2.00000 111 -7.74563 2.00000 112 -7.57316 2.00000 113 -7.50717 2.00000 114 -7.31423 2.00000 115 -7.11832 2.00000 116 -7.10525 2.00000 117 -7.02976 2.00000 118 -7.02825 2.00000 119 -7.02501 2.00000 120 -6.73978 2.00000 121 -6.64626 2.00000 122 -6.55586 2.00000 123 -6.53641 2.00000 124 -6.49693 2.00000 125 -6.20363 2.00000 126 -6.19942 2.00000 127 -5.75141 2.00000 128 -5.70875 2.00000 129 -5.62509 2.00000 130 -5.52220 2.00000 131 -5.46217 2.00000 132 -5.45471 2.00000 133 -5.27729 2.00000 134 -5.17404 2.00000 135 -4.98968 2.00000 136 -4.81482 2.00000 137 -4.44150 2.00000 138 -4.34524 2.00000 139 -3.20889 1.99924 140 -3.05151 0.00076 141 -2.14090 0.00000 142 -2.13483 0.00000 143 -1.92600 0.00000 144 -1.81101 0.00000 145 -1.29192 0.00000 146 -1.16977 0.00000 147 -1.10021 0.00000 148 -0.95091 0.00000 149 -0.92308 0.00000 150 -0.63466 0.00000 151 -0.58577 0.00000 152 -0.29980 0.00000 153 -0.27886 0.00000 Dipole Moment: [ 1.15899150e-06 1.46183186e-06 -5.63041020e-02] Forces in eV/Ang: 0 H 0.00564 0.00000 0.00704 1 C 0.05515 0.00000 0.00120 2 C -0.02311 0.00000 0.01970 3 C -0.01709 0.00000 -0.00459 4 C 0.04775 0.00000 0.01345 5 C -0.04775 0.00000 0.01345 6 C 0.01709 0.00000 -0.00459 7 C 0.02311 0.00000 0.01970 8 C -0.05515 0.00000 0.00120 9 H -0.00564 0.00000 0.00704 10 C 0.00362 -0.00039 0.01834 11 C 0.00492 -0.00674 -0.00697 12 C 0.00461 0.01624 -0.00064 13 C -0.00369 0.02420 -0.00266 14 C -0.00116 0.00634 0.00394 15 C 0.00241 0.00356 -0.01430 16 C -0.00472 0.00249 0.01694 17 C 0.00328 0.00201 -0.00753 18 C -0.00328 0.00201 -0.00753 19 C 0.00472 0.00249 0.01694 20 C -0.00241 0.00356 -0.01430 21 C 0.00116 0.00634 0.00394 22 C 0.00369 0.02420 -0.00266 23 C -0.00461 0.01624 -0.00064 24 C -0.00492 -0.00674 -0.00697 25 C -0.00362 -0.00039 0.01834 26 C -0.02812 0.00000 0.00955 27 C -0.00317 -0.00351 -0.01078 28 C 0.00290 0.00635 0.01681 29 C 0.01075 0.00000 0.00176 30 C 0.01532 0.00000 0.00560 31 C 0.00642 0.00556 -0.00924 32 C 0.00281 0.00154 0.00559 33 C -0.00025 0.00000 -0.00309 34 C 0.00025 0.00000 -0.00309 35 C -0.00281 0.00154 0.00559 36 C -0.00642 0.00556 -0.00924 37 C -0.01532 0.00000 0.00560 38 C -0.01075 0.00000 0.00176 39 C -0.00290 0.00635 0.01681 40 C 0.00317 -0.00351 -0.01078 41 C 0.02812 0.00000 0.00955 42 C 0.00362 0.00039 0.01834 43 C -0.00317 0.00351 -0.01078 44 C 0.00290 -0.00635 0.01681 45 C -0.00369 -0.02420 -0.00266 46 C -0.00116 -0.00634 0.00394 47 C 0.00642 -0.00556 -0.00924 48 C 0.00281 -0.00154 0.00559 49 C 0.00328 -0.00201 -0.00753 50 C -0.00328 -0.00201 -0.00753 51 C -0.00281 -0.00154 0.00559 52 C -0.00642 -0.00556 -0.00924 53 C 0.00116 -0.00634 0.00394 54 C 0.00369 -0.02420 -0.00266 55 C -0.00290 -0.00635 0.01681 56 C 0.00317 0.00351 -0.01078 57 C -0.00362 0.00039 0.01834 58 C 0.00492 0.00674 -0.00697 59 C 0.00461 -0.01624 -0.00064 60 C 0.00241 -0.00356 -0.01430 61 C -0.00472 -0.00249 0.01694 62 C 0.00472 -0.00249 0.01694 63 C -0.00241 -0.00356 -0.01430 64 C -0.00461 -0.01624 -0.00064 65 C -0.00492 0.00674 -0.00697 66 H 0.00517 -0.01900 -0.00589 67 H -0.00619 0.03623 0.00900 68 H -0.00038 0.01323 0.01623 69 H -0.00858 0.01074 0.00649 70 H 0.00858 0.01074 0.00649 71 H 0.00038 0.01323 0.01623 72 H 0.00619 0.03623 0.00900 73 H -0.00517 -0.01900 -0.00589 74 H -0.00517 0.01900 -0.00589 75 H 0.00619 -0.03623 0.00900 76 H 0.00038 -0.01323 0.01623 77 H 0.00858 -0.01074 0.00649 78 H -0.00858 -0.01074 0.00649 79 H -0.00038 -0.01323 0.01623 80 H -0.00619 -0.03623 0.00900 81 H 0.00517 0.01900 -0.00589 82 H -0.00110 -0.00785 0.00732 83 H -0.04295 0.00000 0.00366 84 H -0.00110 0.00785 0.00732 85 H 0.00110 0.00785 0.00732 86 H 0.04295 0.00000 0.00366 87 H 0.00110 -0.00785 0.00732 Positions: 0 H 8.4111 9.7118 8.2340 1 C 9.4831 9.7118 8.2811 2 C 10.7097 9.7118 8.2914 3 C 12.0653 9.7118 8.3022 4 C 13.3052 9.7118 8.2983 5 C 14.6516 9.7118 8.2983 6 C 15.8915 9.7118 8.3022 7 C 17.2471 9.7118 8.2914 8 C 18.4737 9.7118 8.2811 9 H 19.5457 9.7118 8.2340 10 C 6.0597 12.1831 5.1546 11 C 6.7539 13.3854 5.1733 12 C 8.1613 13.3971 5.1433 13 C 8.9150 12.2017 5.0932 14 C 10.3763 12.1941 5.0630 15 C 11.1228 13.3952 5.0850 16 C 12.5064 13.3945 5.0710 17 C 13.2515 12.1894 5.0345 18 C 14.7053 12.1894 5.0345 19 C 15.4504 13.3945 5.0710 20 C 16.8340 13.3952 5.0850 21 C 17.5805 12.1941 5.0630 22 C 19.0418 12.2017 5.0932 23 C 19.7956 13.3971 5.1433 24 C 21.2029 13.3854 5.1733 25 C 21.8971 12.1831 5.1546 26 C 6.0835 9.7118 5.1200 27 C 6.7681 10.9441 5.1146 28 C 8.2155 10.9504 5.0771 29 C 8.9344 9.7118 5.0397 30 C 10.3739 9.7118 5.0078 31 C 11.0913 10.9522 5.0154 32 C 12.5363 10.9514 5.0014 33 C 13.2599 9.7118 4.9810 34 C 14.6970 9.7118 4.9810 35 C 15.4205 10.9514 5.0014 36 C 16.8655 10.9522 5.0154 37 C 17.5829 9.7118 5.0078 38 C 19.0224 9.7118 5.0397 39 C 19.7413 10.9504 5.0771 40 C 21.1887 10.9441 5.1146 41 C 21.8733 9.7118 5.1200 42 C 6.0597 7.2406 5.1546 43 C 6.7681 8.4795 5.1146 44 C 8.2155 8.4732 5.0771 45 C 8.9150 7.2219 5.0932 46 C 10.3763 7.2295 5.0630 47 C 11.0913 8.4715 5.0154 48 C 12.5363 8.4722 5.0014 49 C 13.2515 7.2343 5.0345 50 C 14.7053 7.2343 5.0345 51 C 15.4205 8.4722 5.0014 52 C 16.8655 8.4715 5.0154 53 C 17.5805 7.2295 5.0630 54 C 19.0418 7.2219 5.0932 55 C 19.7413 8.4732 5.0771 56 C 21.1887 8.4795 5.1146 57 C 21.8971 7.2406 5.1546 58 C 6.7539 6.0382 5.1733 59 C 8.1613 6.0266 5.1433 60 C 11.1228 6.0284 5.0850 61 C 12.5064 6.0291 5.0710 62 C 15.4504 6.0291 5.0710 63 C 16.8340 6.0284 5.0850 64 C 19.7956 6.0266 5.1433 65 C 21.2029 6.0382 5.1733 66 H 6.2108 14.3352 5.2137 67 H 8.6624 14.3645 5.1565 68 H 10.6150 14.3597 5.1113 69 H 13.0139 14.3583 5.0913 70 H 14.9429 14.3583 5.0913 71 H 17.3418 14.3597 5.1113 72 H 19.2945 14.3645 5.1565 73 H 21.7461 14.3352 5.2137 74 H 21.7461 5.0885 5.2137 75 H 19.2945 5.0592 5.1565 76 H 17.3418 5.0639 5.1113 77 H 14.9429 5.0654 5.0913 78 H 13.0139 5.0654 5.0913 79 H 10.6150 5.0639 5.1113 80 H 8.6624 5.0592 5.1565 81 H 6.2108 5.0885 5.2137 82 H 4.9657 7.2558 5.1784 83 H 4.9896 9.7118 5.1423 84 H 4.9657 12.1678 5.1784 85 H 22.9911 12.1678 5.1784 86 H 22.9672 9.7118 5.1423 87 H 22.9911 7.2558 5.1784 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:56:39 -2.21 -935.144810 5 7 iter: 2 23:56:55 -3.23 -2.69 -935.158566 4 7 iter: 3 23:57:09 -4.16 -3.02 -935.158117 4 3 iter: 4 23:57:24 -4.55 -3.30 -935.159219 2 3 iter: 5 23:57:39 -5.04 -3.68 -935.159082 2 3 iter: 6 23:57:54 -5.62 -3.97 -935.159161 2 2 iter: 7 23:58:08 -6.11 -4.37 -935.159470 2 2 iter: 8 23:58:23 -6.65 -4.65 -935.159681 2 2 iter: 9 23:58:37 -7.08 -5.04 -935.159566 1 2 iter: 10 23:58:52 -7.48 -5.26 -935.159226 2 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +663.476535 Potential: -716.446004 External: +0.000000 XC: -889.226381 Entropy (-ST): -0.000137 Local: +7.036693 ------------------------- Free Energy: -935.159294 Zero Kelvin: -935.159226 Fermi Level: -3.13076 Band Eigenvalues Occupancy 0 -21.92163 2.00000 1 -21.69160 2.00000 2 -21.32046 2.00000 3 -21.08536 2.00000 4 -20.84941 2.00000 5 -20.82064 2.00000 6 -20.49786 2.00000 7 -20.08613 2.00000 8 -20.07458 2.00000 9 -19.76462 2.00000 10 -19.61278 2.00000 11 -19.56089 2.00000 12 -19.24457 2.00000 13 -19.19850 2.00000 14 -19.19492 2.00000 15 -19.07046 2.00000 16 -18.83922 2.00000 17 -18.47530 2.00000 18 -18.36245 2.00000 19 -18.28252 2.00000 20 -18.05726 2.00000 21 -17.91638 2.00000 22 -17.81206 2.00000 23 -17.64760 2.00000 24 -17.51421 2.00000 25 -17.48385 2.00000 26 -17.44638 2.00000 27 -17.39570 2.00000 28 -17.28095 2.00000 29 -16.72209 2.00000 30 -16.64609 2.00000 31 -15.83583 2.00000 32 -15.80245 2.00000 33 -15.79556 2.00000 34 -15.39588 2.00000 35 -15.35585 2.00000 36 -15.16045 2.00000 37 -15.05330 2.00000 38 -15.02533 2.00000 39 -14.90948 2.00000 40 -14.80576 2.00000 41 -14.52600 2.00000 42 -14.33676 2.00000 43 -14.27417 2.00000 44 -14.18313 2.00000 45 -13.63431 2.00000 46 -13.52413 2.00000 47 -13.39026 2.00000 48 -13.36886 2.00000 49 -13.10381 2.00000 50 -12.97593 2.00000 51 -12.87959 2.00000 52 -12.71109 2.00000 53 -12.55451 2.00000 54 -12.33649 2.00000 55 -12.30390 2.00000 56 -12.12333 2.00000 57 -12.03829 2.00000 58 -11.89515 2.00000 59 -11.82687 2.00000 60 -11.71140 2.00000 61 -11.68446 2.00000 62 -11.44248 2.00000 63 -11.15155 2.00000 64 -11.07586 2.00000 65 -11.06202 2.00000 66 -10.99024 2.00000 67 -10.84915 2.00000 68 -10.61061 2.00000 69 -10.57399 2.00000 70 -10.45708 2.00000 71 -10.41220 2.00000 72 -10.30296 2.00000 73 -10.26753 2.00000 74 -10.10662 2.00000 75 -10.10156 2.00000 76 -9.87190 2.00000 77 -9.80437 2.00000 78 -9.75037 2.00000 79 -9.72848 2.00000 80 -9.66669 2.00000 81 -9.50746 2.00000 82 -9.46012 2.00000 83 -9.41583 2.00000 84 -9.37195 2.00000 85 -9.35954 2.00000 86 -9.19413 2.00000 87 -9.16112 2.00000 88 -9.12878 2.00000 89 -9.07107 2.00000 90 -9.02213 2.00000 91 -8.83869 2.00000 92 -8.81174 2.00000 93 -8.79093 2.00000 94 -8.78959 2.00000 95 -8.78378 2.00000 96 -8.72586 2.00000 97 -8.60314 2.00000 98 -8.56504 2.00000 99 -8.53329 2.00000 100 -8.40237 2.00000 101 -8.33823 2.00000 102 -8.11977 2.00000 103 -8.01078 2.00000 104 -8.00637 2.00000 105 -7.93159 2.00000 106 -7.87494 2.00000 107 -7.82528 2.00000 108 -7.81533 2.00000 109 -7.79775 2.00000 110 -7.79759 2.00000 111 -7.74565 2.00000 112 -7.57306 2.00000 113 -7.50815 2.00000 114 -7.31294 2.00000 115 -7.11767 2.00000 116 -7.10341 2.00000 117 -7.03105 2.00000 118 -7.02720 2.00000 119 -7.02457 2.00000 120 -6.73947 2.00000 121 -6.64783 2.00000 122 -6.55586 2.00000 123 -6.53712 2.00000 124 -6.49749 2.00000 125 -6.20283 2.00000 126 -6.19799 2.00000 127 -5.75211 2.00000 128 -5.70855 2.00000 129 -5.62523 2.00000 130 -5.52214 2.00000 131 -5.46263 2.00000 132 -5.45335 2.00000 133 -5.27701 2.00000 134 -5.17322 2.00000 135 -4.98907 2.00000 136 -4.81451 2.00000 137 -4.44098 2.00000 138 -4.34628 2.00000 139 -3.20931 1.99922 140 -3.05222 0.00078 141 -2.14057 0.00000 142 -2.13454 0.00000 143 -1.92616 0.00000 144 -1.81249 0.00000 145 -1.29271 0.00000 146 -1.17003 0.00000 147 -1.10142 0.00000 148 -0.95207 0.00000 149 -0.92361 0.00000 150 -0.63578 0.00000 151 -0.58670 0.00000 152 -0.30054 0.00000 153 -0.27931 0.00000 Dipole Moment: [ 1.16215608e-06 1.46752613e-06 -5.56585475e-02] Forces in eV/Ang: 0 H 0.01131 0.00000 0.00728 1 C 0.02664 0.00000 -0.00004 2 C 0.00051 0.00000 0.01837 3 C -0.00849 0.00000 -0.00222 4 C 0.02523 0.00000 0.01304 5 C -0.02523 0.00000 0.01304 6 C 0.00849 0.00000 -0.00222 7 C -0.00051 0.00000 0.01837 8 C -0.02664 0.00000 -0.00004 9 H -0.01131 0.00000 0.00728 10 C 0.00758 -0.00515 0.01068 11 C 0.00432 -0.01169 0.00106 12 C 0.00154 0.01864 -0.00343 13 C -0.00405 0.01321 0.00077 14 C -0.01022 0.00087 -0.00419 15 C -0.00672 0.00113 -0.00521 16 C 0.00112 0.00385 0.01046 17 C -0.00254 0.00215 -0.00672 18 C 0.00254 0.00215 -0.00672 19 C -0.00112 0.00385 0.01046 20 C 0.00672 0.00113 -0.00521 21 C 0.01022 0.00087 -0.00419 22 C 0.00405 0.01321 0.00077 23 C -0.00154 0.01864 -0.00343 24 C -0.00432 -0.01169 0.00106 25 C -0.00758 -0.00515 0.01068 26 C -0.01880 0.00000 0.01428 27 C 0.00142 -0.00890 -0.01081 28 C 0.00912 0.00126 0.00908 29 C 0.01967 0.00000 0.02827 30 C 0.01077 0.00000 -0.02471 31 C -0.00278 0.00557 0.00571 32 C -0.00482 0.00148 0.00915 33 C -0.00357 0.00000 -0.00843 34 C 0.00357 0.00000 -0.00843 35 C 0.00482 0.00148 0.00915 36 C 0.00278 0.00557 0.00571 37 C -0.01077 0.00000 -0.02471 38 C -0.01967 0.00000 0.02827 39 C -0.00912 0.00126 0.00908 40 C -0.00142 -0.00890 -0.01081 41 C 0.01880 0.00000 0.01428 42 C 0.00758 0.00515 0.01068 43 C 0.00142 0.00890 -0.01081 44 C 0.00912 -0.00126 0.00908 45 C -0.00405 -0.01321 0.00077 46 C -0.01022 -0.00087 -0.00419 47 C -0.00278 -0.00557 0.00571 48 C -0.00482 -0.00148 0.00915 49 C -0.00254 -0.00215 -0.00672 50 C 0.00254 -0.00215 -0.00672 51 C 0.00482 -0.00148 0.00915 52 C 0.00278 -0.00557 0.00571 53 C 0.01022 -0.00087 -0.00419 54 C 0.00405 -0.01321 0.00077 55 C -0.00912 -0.00126 0.00908 56 C -0.00142 0.00890 -0.01081 57 C -0.00758 0.00515 0.01068 58 C 0.00432 0.01169 0.00106 59 C 0.00154 -0.01864 -0.00343 60 C -0.00672 -0.00113 -0.00521 61 C 0.00112 -0.00385 0.01046 62 C -0.00112 -0.00385 0.01046 63 C 0.00672 -0.00113 -0.00521 64 C -0.00154 -0.01864 -0.00343 65 C -0.00432 0.01169 0.00106 66 H 0.00511 -0.01659 -0.00693 67 H -0.00371 0.02700 0.00894 68 H 0.00536 0.00109 0.01372 69 H 0.00025 0.01039 0.00797 70 H -0.00025 0.01039 0.00797 71 H -0.00536 0.00109 0.01372 72 H 0.00371 0.02700 0.00894 73 H -0.00511 -0.01659 -0.00693 74 H -0.00511 0.01659 -0.00693 75 H 0.00371 -0.02700 0.00894 76 H -0.00536 -0.00109 0.01372 77 H -0.00025 -0.01039 0.00797 78 H 0.00025 -0.01039 0.00797 79 H 0.00536 -0.00109 0.01372 80 H -0.00371 -0.02700 0.00894 81 H 0.00511 0.01659 -0.00693 82 H -0.00056 -0.00803 0.00838 83 H -0.03983 0.00000 0.00208 84 H -0.00056 0.00803 0.00838 85 H 0.00056 0.00803 0.00838 86 H 0.03983 0.00000 0.00208 87 H 0.00056 -0.00803 0.00838 Positions: 0 H 8.4113 9.7118 8.2345 1 C 9.4835 9.7118 8.2815 2 C 10.7098 9.7118 8.2923 3 C 12.0654 9.7118 8.3025 4 C 13.3054 9.7118 8.2994 5 C 14.6514 9.7118 8.2994 6 C 15.8915 9.7118 8.3025 7 C 17.2470 9.7118 8.2923 8 C 18.4733 9.7118 8.2815 9 H 19.5455 9.7118 8.2345 10 C 6.0593 12.1834 5.1553 11 C 6.7535 13.3856 5.1730 12 C 8.1609 13.3982 5.1434 13 C 8.9147 12.2026 5.0934 14 C 10.3761 12.1946 5.0631 15 C 11.1226 13.3960 5.0848 16 C 12.5062 13.3950 5.0716 17 C 13.2515 12.1898 5.0342 18 C 14.7053 12.1898 5.0342 19 C 15.4506 13.3950 5.0716 20 C 16.8342 13.3960 5.0848 21 C 17.5807 12.1946 5.0631 22 C 19.0421 12.2026 5.0934 23 C 19.7959 13.3982 5.1434 24 C 21.2033 13.3856 5.1730 25 C 21.8975 12.1834 5.1553 26 C 6.0826 9.7118 5.1204 27 C 6.7675 10.9442 5.1147 28 C 8.2152 10.9508 5.0776 29 C 8.9343 9.7118 5.0396 30 C 10.3740 9.7118 5.0083 31 C 11.0913 10.9526 5.0150 32 C 12.5364 10.9517 5.0011 33 C 13.2599 9.7118 4.9806 34 C 14.6970 9.7118 4.9806 35 C 15.4204 10.9517 5.0011 36 C 16.8655 10.9526 5.0150 37 C 17.5828 9.7118 5.0083 38 C 19.0225 9.7118 5.0396 39 C 19.7416 10.9508 5.0776 40 C 21.1893 10.9442 5.1147 41 C 21.8742 9.7118 5.1204 42 C 6.0593 7.2403 5.1553 43 C 6.7675 8.4794 5.1147 44 C 8.2152 8.4728 5.0776 45 C 8.9147 7.2210 5.0934 46 C 10.3761 7.2290 5.0631 47 C 11.0913 8.4711 5.0150 48 C 12.5364 8.4720 5.0011 49 C 13.2515 7.2338 5.0342 50 C 14.7053 7.2338 5.0342 51 C 15.4204 8.4720 5.0011 52 C 16.8655 8.4711 5.0150 53 C 17.5807 7.2290 5.0631 54 C 19.0421 7.2210 5.0934 55 C 19.7416 8.4728 5.0776 56 C 21.1893 8.4794 5.1147 57 C 21.8975 7.2403 5.1553 58 C 6.7535 6.0380 5.1730 59 C 8.1609 6.0255 5.1434 60 C 11.1226 6.0277 5.0848 61 C 12.5062 6.0286 5.0716 62 C 15.4506 6.0286 5.0716 63 C 16.8342 6.0277 5.0848 64 C 19.7959 6.0255 5.1434 65 C 21.2033 6.0380 5.1730 66 H 6.2103 14.3352 5.2133 67 H 8.6609 14.3664 5.1570 68 H 10.6149 14.3607 5.1123 69 H 13.0130 14.3592 5.0918 70 H 14.9438 14.3592 5.0918 71 H 17.3419 14.3607 5.1123 72 H 19.2959 14.3664 5.1570 73 H 21.7466 14.3352 5.2133 74 H 21.7466 5.0884 5.2133 75 H 19.2959 5.0572 5.1570 76 H 17.3419 5.0630 5.1123 77 H 14.9438 5.0644 5.0918 78 H 13.0130 5.0644 5.0918 79 H 10.6149 5.0630 5.1123 80 H 8.6609 5.0572 5.1570 81 H 6.2103 5.0884 5.2133 82 H 4.9652 7.2552 5.1786 83 H 4.9883 9.7118 5.1431 84 H 4.9652 12.1684 5.1786 85 H 22.9917 12.1684 5.1786 86 H 22.9686 9.7118 5.1431 87 H 22.9917 7.2552 5.1786 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:59:09 -2.34 -935.148903 5 6 iter: 2 23:59:24 -3.37 -2.75 -935.159735 4 6 iter: 3 23:59:39 -4.27 -3.09 -935.158707 4 3 iter: 4 23:59:54 -4.65 -3.39 -935.159624 2 3 iter: 5 00:00:08 -5.16 -3.74 -935.159177 1 2 iter: 6 00:00:23 -5.74 -4.03 -935.159581 2 2 iter: 7 00:00:38 -6.27 -4.46 -935.159962 2 2 iter: 8 00:00:52 -6.81 -4.72 -935.160096 2 2 iter: 9 00:01:07 -7.23 -5.11 -935.160011 1 2 iter: 10 00:01:21 -7.62 -5.36 -935.159716 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.588740 Potential: -715.760158 External: +0.000000 XC: -889.022755 Entropy (-ST): -0.000139 Local: +7.034527 ------------------------- Free Energy: -935.159785 Zero Kelvin: -935.159716 Fermi Level: -3.13158 Band Eigenvalues Occupancy 0 -21.91919 2.00000 1 -21.68794 2.00000 2 -21.31739 2.00000 3 -21.08374 2.00000 4 -20.84725 2.00000 5 -20.81811 2.00000 6 -20.49607 2.00000 7 -20.08479 2.00000 8 -20.07227 2.00000 9 -19.76345 2.00000 10 -19.61277 2.00000 11 -19.55915 2.00000 12 -19.24241 2.00000 13 -19.19724 2.00000 14 -19.19351 2.00000 15 -19.07048 2.00000 16 -18.83828 2.00000 17 -18.47385 2.00000 18 -18.36001 2.00000 19 -18.28356 2.00000 20 -18.05668 2.00000 21 -17.91571 2.00000 22 -17.81132 2.00000 23 -17.64704 2.00000 24 -17.51261 2.00000 25 -17.48146 2.00000 26 -17.44627 2.00000 27 -17.39506 2.00000 28 -17.28003 2.00000 29 -16.72062 2.00000 30 -16.64597 2.00000 31 -15.83587 2.00000 32 -15.80246 2.00000 33 -15.79649 2.00000 34 -15.39407 2.00000 35 -15.35397 2.00000 36 -15.15916 2.00000 37 -15.05184 2.00000 38 -15.02527 2.00000 39 -14.90767 2.00000 40 -14.80498 2.00000 41 -14.52515 2.00000 42 -14.33435 2.00000 43 -14.27319 2.00000 44 -14.18320 2.00000 45 -13.63323 2.00000 46 -13.52319 2.00000 47 -13.39008 2.00000 48 -13.36860 2.00000 49 -13.10198 2.00000 50 -12.97544 2.00000 51 -12.88014 2.00000 52 -12.70998 2.00000 53 -12.55271 2.00000 54 -12.33552 2.00000 55 -12.30244 2.00000 56 -12.12251 2.00000 57 -12.03765 2.00000 58 -11.89265 2.00000 59 -11.82548 2.00000 60 -11.71142 2.00000 61 -11.68334 2.00000 62 -11.44190 2.00000 63 -11.15242 2.00000 64 -11.07452 2.00000 65 -11.06135 2.00000 66 -10.98836 2.00000 67 -10.85001 2.00000 68 -10.61068 2.00000 69 -10.57240 2.00000 70 -10.45607 2.00000 71 -10.41179 2.00000 72 -10.30356 2.00000 73 -10.26774 2.00000 74 -10.10529 2.00000 75 -10.09972 2.00000 76 -9.86995 2.00000 77 -9.80167 2.00000 78 -9.75141 2.00000 79 -9.72866 2.00000 80 -9.66653 2.00000 81 -9.50598 2.00000 82 -9.45997 2.00000 83 -9.41478 2.00000 84 -9.36966 2.00000 85 -9.35813 2.00000 86 -9.19325 2.00000 87 -9.16158 2.00000 88 -9.12768 2.00000 89 -9.07104 2.00000 90 -9.02065 2.00000 91 -8.83742 2.00000 92 -8.81032 2.00000 93 -8.78945 2.00000 94 -8.78941 2.00000 95 -8.78451 2.00000 96 -8.72481 2.00000 97 -8.60305 2.00000 98 -8.56516 2.00000 99 -8.53395 2.00000 100 -8.40147 2.00000 101 -8.33794 2.00000 102 -8.11928 2.00000 103 -8.01115 2.00000 104 -8.00496 2.00000 105 -7.93096 2.00000 106 -7.87642 2.00000 107 -7.82381 2.00000 108 -7.81457 2.00000 109 -7.79776 2.00000 110 -7.79759 2.00000 111 -7.74569 2.00000 112 -7.57276 2.00000 113 -7.50936 2.00000 114 -7.31220 2.00000 115 -7.11640 2.00000 116 -7.10272 2.00000 117 -7.03185 2.00000 118 -7.02698 2.00000 119 -7.02423 2.00000 120 -6.73906 2.00000 121 -6.64948 2.00000 122 -6.55566 2.00000 123 -6.53793 2.00000 124 -6.49806 2.00000 125 -6.20235 2.00000 126 -6.19672 2.00000 127 -5.75229 2.00000 128 -5.70873 2.00000 129 -5.62525 2.00000 130 -5.52196 2.00000 131 -5.46275 2.00000 132 -5.45195 2.00000 133 -5.27658 2.00000 134 -5.17279 2.00000 135 -4.98804 2.00000 136 -4.81393 2.00000 137 -4.44057 2.00000 138 -4.34673 2.00000 139 -3.20999 1.99921 140 -3.05316 0.00079 141 -2.14062 0.00000 142 -2.13465 0.00000 143 -1.92658 0.00000 144 -1.81368 0.00000 145 -1.29292 0.00000 146 -1.17063 0.00000 147 -1.10251 0.00000 148 -0.95321 0.00000 149 -0.92443 0.00000 150 -0.63647 0.00000 151 -0.58772 0.00000 152 -0.30138 0.00000 153 -0.28007 0.00000 Dipole Moment: [ 1.16557012e-06 1.47239809e-06 -5.51202843e-02] Forces in eV/Ang: 0 H 0.01601 0.00000 0.00738 1 C -0.00118 0.00000 -0.00050 2 C 0.02129 0.00000 0.01561 3 C 0.00721 0.00000 0.00123 4 C -0.00483 0.00000 0.01223 5 C 0.00483 0.00000 0.01223 6 C -0.00721 0.00000 0.00123 7 C -0.02129 0.00000 0.01561 8 C 0.00118 0.00000 -0.00050 9 H -0.01601 0.00000 0.00738 10 C 0.00427 -0.01285 0.00207 11 C 0.00609 -0.00629 0.00688 12 C 0.00169 0.01124 -0.00558 13 C -0.00463 0.00259 0.00322 14 C -0.01002 0.00192 -0.00970 15 C -0.00375 -0.00608 0.00383 16 C -0.00277 0.00520 0.00276 17 C -0.00259 0.00077 -0.00285 18 C 0.00259 0.00077 -0.00285 19 C 0.00277 0.00520 0.00276 20 C 0.00375 -0.00608 0.00383 21 C 0.01002 0.00192 -0.00970 22 C 0.00463 0.00259 0.00322 23 C -0.00169 0.01124 -0.00558 24 C -0.00609 -0.00629 0.00688 25 C -0.00427 -0.01285 0.00207 26 C -0.01471 0.00000 0.01136 27 C 0.00593 -0.00909 -0.00394 28 C 0.00772 -0.00298 0.00279 29 C 0.01674 0.00000 0.03889 30 C 0.00620 0.00000 -0.03675 31 C -0.00775 0.00085 0.01330 32 C -0.00770 0.00258 0.00763 33 C -0.00403 0.00000 -0.00894 34 C 0.00403 0.00000 -0.00894 35 C 0.00770 0.00258 0.00763 36 C 0.00775 0.00085 0.01330 37 C -0.00620 0.00000 -0.03675 38 C -0.01674 0.00000 0.03889 39 C -0.00772 -0.00298 0.00279 40 C -0.00593 -0.00909 -0.00394 41 C 0.01471 0.00000 0.01136 42 C 0.00427 0.01285 0.00207 43 C 0.00593 0.00909 -0.00394 44 C 0.00772 0.00298 0.00279 45 C -0.00463 -0.00259 0.00322 46 C -0.01002 -0.00192 -0.00970 47 C -0.00775 -0.00085 0.01330 48 C -0.00770 -0.00258 0.00763 49 C -0.00259 -0.00077 -0.00285 50 C 0.00259 -0.00077 -0.00285 51 C 0.00770 -0.00258 0.00763 52 C 0.00775 -0.00085 0.01330 53 C 0.01002 -0.00192 -0.00970 54 C 0.00463 -0.00259 0.00322 55 C -0.00772 0.00298 0.00279 56 C -0.00593 0.00909 -0.00394 57 C -0.00427 0.01285 0.00207 58 C 0.00609 0.00629 0.00688 59 C 0.00169 -0.01124 -0.00558 60 C -0.00375 0.00608 0.00383 61 C -0.00277 -0.00520 0.00276 62 C 0.00277 -0.00520 0.00276 63 C 0.00375 0.00608 0.00383 64 C -0.00169 -0.01124 -0.00558 65 C -0.00609 0.00629 0.00688 66 H 0.00245 -0.01367 -0.00690 67 H -0.00277 0.01796 0.00805 68 H 0.00644 -0.00346 0.01142 69 H 0.00560 0.00782 0.00933 70 H -0.00560 0.00782 0.00933 71 H -0.00644 -0.00346 0.01142 72 H 0.00277 0.01796 0.00805 73 H -0.00245 -0.01367 -0.00690 74 H -0.00245 0.01367 -0.00690 75 H 0.00277 -0.01796 0.00805 76 H -0.00644 0.00346 0.01142 77 H -0.00560 -0.00782 0.00933 78 H 0.00560 -0.00782 0.00933 79 H 0.00644 0.00346 0.01142 80 H -0.00277 -0.01796 0.00805 81 H 0.00245 0.01367 -0.00690 82 H 0.00407 -0.00747 0.00926 83 H -0.02465 0.00000 0.00160 84 H 0.00407 0.00747 0.00926 85 H -0.00407 0.00747 0.00926 86 H 0.02465 0.00000 0.00160 87 H -0.00407 -0.00747 0.00926 Positions: 0 H 8.4120 9.7118 8.2351 1 C 9.4842 9.7118 8.2819 2 C 10.7103 9.7118 8.2934 3 C 12.0656 9.7118 8.3028 4 C 13.3056 9.7118 8.3006 5 C 14.6512 9.7118 8.3006 6 C 15.8912 9.7118 8.3028 7 C 17.2465 9.7118 8.2934 8 C 18.4726 9.7118 8.2819 9 H 19.5449 9.7118 8.2351 10 C 6.0588 12.1833 5.1559 11 C 6.7531 13.3856 5.1729 12 C 8.1604 13.3992 5.1434 13 C 8.9142 12.2034 5.0936 14 C 10.3757 12.1951 5.0630 15 C 11.1223 13.3964 5.0848 16 C 12.5059 13.3955 5.0722 17 C 13.2514 12.1902 5.0338 18 C 14.7054 12.1902 5.0338 19 C 15.4509 13.3955 5.0722 20 C 16.8345 13.3964 5.0848 21 C 17.5811 12.1951 5.0630 22 C 19.0426 12.2034 5.0936 23 C 19.7964 13.3992 5.1434 24 C 21.2037 13.3856 5.1729 25 C 21.8980 12.1833 5.1559 26 C 6.0814 9.7118 5.1211 27 C 6.7670 10.9441 5.1147 28 C 8.2151 10.9511 5.0781 29 C 8.9345 9.7118 5.0404 30 C 10.3742 9.7118 5.0080 31 C 11.0912 10.9529 5.0149 32 C 12.5363 10.9519 5.0009 33 C 13.2598 9.7118 4.9800 34 C 14.6970 9.7118 4.9800 35 C 15.4205 10.9519 5.0009 36 C 16.8656 10.9529 5.0149 37 C 17.5826 9.7118 5.0080 38 C 19.0223 9.7118 5.0404 39 C 19.7418 10.9511 5.0781 40 C 21.1898 10.9441 5.1147 41 C 21.8755 9.7118 5.1211 42 C 6.0588 7.2404 5.1559 43 C 6.7670 8.4796 5.1147 44 C 8.2151 8.4725 5.0781 45 C 8.9142 7.2202 5.0936 46 C 10.3757 7.2285 5.0630 47 C 11.0912 8.4708 5.0149 48 C 12.5363 8.4717 5.0009 49 C 13.2514 7.2334 5.0338 50 C 14.7054 7.2334 5.0338 51 C 15.4205 8.4717 5.0009 52 C 16.8656 8.4708 5.0149 53 C 17.5811 7.2285 5.0630 54 C 19.0426 7.2202 5.0936 55 C 19.7418 8.4725 5.0781 56 C 21.1898 8.4796 5.1147 57 C 21.8980 7.2404 5.1559 58 C 6.7531 6.0381 5.1729 59 C 8.1604 6.0245 5.1434 60 C 11.1223 6.0273 5.0848 61 C 12.5059 6.0282 5.0722 62 C 15.4509 6.0282 5.0722 63 C 16.8345 6.0273 5.0848 64 C 19.7964 6.0245 5.1434 65 C 21.2037 6.0381 5.1729 66 H 6.2097 14.3348 5.2128 67 H 8.6593 14.3684 5.1576 68 H 10.6149 14.3613 5.1134 69 H 13.0123 14.3601 5.0925 70 H 14.9445 14.3601 5.0925 71 H 17.3420 14.3613 5.1134 72 H 19.2975 14.3684 5.1576 73 H 21.7471 14.3348 5.2128 74 H 21.7471 5.0888 5.2128 75 H 19.2975 5.0553 5.1576 76 H 17.3420 5.0623 5.1134 77 H 14.9445 5.0635 5.0925 78 H 13.0123 5.0635 5.0925 79 H 10.6149 5.0623 5.1134 80 H 8.6593 5.0553 5.1576 81 H 6.2097 5.0888 5.2128 82 H 4.9646 7.2546 5.1790 83 H 4.9864 9.7118 5.1440 84 H 4.9646 12.1691 5.1790 85 H 22.9922 12.1691 5.1790 86 H 22.9704 9.7118 5.1440 87 H 22.9922 7.2546 5.1790 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:01:39 -2.31 -935.148076 4 6 iter: 2 00:01:54 -3.37 -2.76 -935.160382 3 7 iter: 3 00:02:09 -4.25 -3.07 -935.159177 3 4 iter: 4 00:02:24 -4.61 -3.37 -935.160337 2 3 iter: 5 00:02:38 -5.15 -3.74 -935.159957 2 2 iter: 6 00:02:53 -5.76 -4.01 -935.160254 2 2 iter: 7 00:03:08 -6.36 -4.47 -935.160667 2 2 iter: 8 00:03:22 -6.91 -4.72 -935.160731 2 2 iter: 9 00:03:37 -7.33 -5.09 -935.161009 1 1 iter: 10 00:03:51 -7.73 -5.41 -935.160527 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +661.889803 Potential: -715.223892 External: +0.000000 XC: -888.859285 Entropy (-ST): -0.000140 Local: +7.032917 ------------------------- Free Energy: -935.160597 Zero Kelvin: -935.160527 Fermi Level: -3.13239 Band Eigenvalues Occupancy 0 -21.91702 2.00000 1 -21.68529 2.00000 2 -21.31451 2.00000 3 -21.08215 2.00000 4 -20.84561 2.00000 5 -20.81604 2.00000 6 -20.49431 2.00000 7 -20.08358 2.00000 8 -20.07048 2.00000 9 -19.76235 2.00000 10 -19.61346 2.00000 11 -19.55808 2.00000 12 -19.24083 2.00000 13 -19.19601 2.00000 14 -19.19203 2.00000 15 -19.07109 2.00000 16 -18.83749 2.00000 17 -18.47259 2.00000 18 -18.35819 2.00000 19 -18.28467 2.00000 20 -18.05597 2.00000 21 -17.91499 2.00000 22 -17.81078 2.00000 23 -17.64677 2.00000 24 -17.51085 2.00000 25 -17.47967 2.00000 26 -17.44607 2.00000 27 -17.39468 2.00000 28 -17.27929 2.00000 29 -16.71935 2.00000 30 -16.64552 2.00000 31 -15.83599 2.00000 32 -15.80269 2.00000 33 -15.79781 2.00000 34 -15.39216 2.00000 35 -15.35261 2.00000 36 -15.15769 2.00000 37 -15.05055 2.00000 38 -15.02530 2.00000 39 -14.90616 2.00000 40 -14.80426 2.00000 41 -14.52516 2.00000 42 -14.33273 2.00000 43 -14.27200 2.00000 44 -14.18332 2.00000 45 -13.63210 2.00000 46 -13.52179 2.00000 47 -13.38970 2.00000 48 -13.36905 2.00000 49 -13.10045 2.00000 50 -12.97481 2.00000 51 -12.88048 2.00000 52 -12.70881 2.00000 53 -12.55128 2.00000 54 -12.33430 2.00000 55 -12.30112 2.00000 56 -12.12232 2.00000 57 -12.03764 2.00000 58 -11.89071 2.00000 59 -11.82459 2.00000 60 -11.71106 2.00000 61 -11.68223 2.00000 62 -11.44095 2.00000 63 -11.15254 2.00000 64 -11.07348 2.00000 65 -11.06046 2.00000 66 -10.98692 2.00000 67 -10.85064 2.00000 68 -10.61052 2.00000 69 -10.57094 2.00000 70 -10.45541 2.00000 71 -10.41195 2.00000 72 -10.30369 2.00000 73 -10.26762 2.00000 74 -10.10455 2.00000 75 -10.09802 2.00000 76 -9.86820 2.00000 77 -9.79973 2.00000 78 -9.75202 2.00000 79 -9.72855 2.00000 80 -9.66634 2.00000 81 -9.50519 2.00000 82 -9.45933 2.00000 83 -9.41377 2.00000 84 -9.36748 2.00000 85 -9.35690 2.00000 86 -9.19275 2.00000 87 -9.16090 2.00000 88 -9.12671 2.00000 89 -9.07037 2.00000 90 -9.02006 2.00000 91 -8.83644 2.00000 92 -8.80953 2.00000 93 -8.78952 2.00000 94 -8.78843 2.00000 95 -8.78438 2.00000 96 -8.72445 2.00000 97 -8.60366 2.00000 98 -8.56588 2.00000 99 -8.53433 2.00000 100 -8.40053 2.00000 101 -8.33809 2.00000 102 -8.11889 2.00000 103 -8.01054 2.00000 104 -8.00386 2.00000 105 -7.93048 2.00000 106 -7.87692 2.00000 107 -7.82304 2.00000 108 -7.81402 2.00000 109 -7.79816 2.00000 110 -7.79815 2.00000 111 -7.74607 2.00000 112 -7.57262 2.00000 113 -7.50928 2.00000 114 -7.31210 2.00000 115 -7.11520 2.00000 116 -7.10341 2.00000 117 -7.03192 2.00000 118 -7.02691 2.00000 119 -7.02371 2.00000 120 -6.73920 2.00000 121 -6.65029 2.00000 122 -6.55555 2.00000 123 -6.53862 2.00000 124 -6.49841 2.00000 125 -6.20180 2.00000 126 -6.19591 2.00000 127 -5.75238 2.00000 128 -5.70891 2.00000 129 -5.62536 2.00000 130 -5.52185 2.00000 131 -5.46282 2.00000 132 -5.45074 2.00000 133 -5.27606 2.00000 134 -5.17234 2.00000 135 -4.98694 2.00000 136 -4.81327 2.00000 137 -4.44014 2.00000 138 -4.34688 2.00000 139 -3.21068 1.99920 140 -3.05409 0.00080 141 -2.14043 0.00000 142 -2.13448 0.00000 143 -1.92668 0.00000 144 -1.81487 0.00000 145 -1.29296 0.00000 146 -1.17077 0.00000 147 -1.10366 0.00000 148 -0.95430 0.00000 149 -0.92490 0.00000 150 -0.63682 0.00000 151 -0.58826 0.00000 152 -0.30260 0.00000 153 -0.28038 0.00000 Dipole Moment: [ 1.16780061e-06 1.47581333e-06 -5.44188712e-02] Forces in eV/Ang: 0 H 0.01623 0.00000 0.00732 1 C -0.02245 0.00000 -0.00027 2 C 0.03272 0.00000 0.01239 3 C 0.01807 0.00000 0.00608 4 C -0.02606 0.00000 0.01157 5 C 0.02606 0.00000 0.01157 6 C -0.01807 0.00000 0.00608 7 C -0.03272 0.00000 0.01239 8 C 0.02245 0.00000 -0.00027 9 H -0.01623 0.00000 0.00732 10 C 0.00686 -0.00920 -0.00529 11 C 0.00421 -0.00686 0.00953 12 C 0.00258 0.00559 -0.00555 13 C -0.00130 -0.00793 0.00291 14 C -0.00631 -0.00177 -0.01047 15 C -0.00461 -0.00321 0.01146 16 C 0.00271 0.00384 -0.00470 17 C -0.00317 0.00248 0.00239 18 C 0.00317 0.00248 0.00239 19 C -0.00271 0.00384 -0.00470 20 C 0.00461 -0.00321 0.01146 21 C 0.00631 -0.00177 -0.01047 22 C 0.00130 -0.00793 0.00291 23 C -0.00258 0.00559 -0.00555 24 C -0.00421 -0.00686 0.00953 25 C -0.00686 -0.00920 -0.00529 26 C -0.00335 0.00000 0.00374 27 C 0.00243 -0.00918 0.00626 28 C 0.00369 -0.00477 -0.00011 29 C 0.00541 0.00000 0.03249 30 C -0.00173 0.00000 -0.02959 31 C -0.00878 -0.00035 0.01244 32 C -0.00553 0.00197 0.00349 33 C -0.00263 0.00000 -0.00604 34 C 0.00263 0.00000 -0.00604 35 C 0.00553 0.00197 0.00349 36 C 0.00878 -0.00035 0.01244 37 C 0.00173 0.00000 -0.02959 38 C -0.00541 0.00000 0.03249 39 C -0.00369 -0.00477 -0.00011 40 C -0.00243 -0.00918 0.00626 41 C 0.00335 0.00000 0.00374 42 C 0.00686 0.00920 -0.00529 43 C 0.00243 0.00918 0.00626 44 C 0.00369 0.00477 -0.00011 45 C -0.00130 0.00793 0.00291 46 C -0.00631 0.00177 -0.01047 47 C -0.00878 0.00035 0.01244 48 C -0.00553 -0.00197 0.00349 49 C -0.00317 -0.00248 0.00239 50 C 0.00317 -0.00248 0.00239 51 C 0.00553 -0.00197 0.00349 52 C 0.00878 0.00035 0.01244 53 C 0.00631 0.00177 -0.01047 54 C 0.00130 0.00793 0.00291 55 C -0.00369 0.00477 -0.00011 56 C -0.00243 0.00918 0.00626 57 C -0.00686 0.00920 -0.00529 58 C 0.00421 0.00686 0.00953 59 C 0.00258 -0.00559 -0.00555 60 C -0.00461 0.00321 0.01146 61 C 0.00271 -0.00384 -0.00470 62 C -0.00271 -0.00384 -0.00470 63 C 0.00461 0.00321 0.01146 64 C -0.00258 -0.00559 -0.00555 65 C -0.00421 0.00686 0.00953 66 H -0.00274 -0.00646 -0.00581 67 H -0.00259 0.00618 0.00637 68 H 0.00651 -0.00816 0.00914 69 H 0.00663 0.00240 0.01048 70 H -0.00663 0.00240 0.01048 71 H -0.00651 -0.00816 0.00914 72 H 0.00259 0.00618 0.00637 73 H 0.00274 -0.00646 -0.00581 74 H 0.00274 0.00646 -0.00581 75 H 0.00259 -0.00618 0.00637 76 H -0.00651 0.00816 0.00914 77 H -0.00663 -0.00240 0.01048 78 H 0.00663 -0.00240 0.01048 79 H 0.00651 0.00816 0.00914 80 H -0.00259 -0.00618 0.00637 81 H -0.00274 0.00646 -0.00581 82 H 0.00779 -0.00422 0.00972 83 H -0.00547 0.00000 0.00199 84 H 0.00779 0.00422 0.00972 85 H -0.00779 0.00422 0.00972 86 H 0.00547 0.00000 0.00199 87 H -0.00779 -0.00422 0.00972 Positions: 0 H 8.4129 9.7118 8.2358 1 C 9.4850 9.7118 8.2824 2 C 10.7110 9.7118 8.2946 3 C 12.0660 9.7118 8.3034 4 C 13.3058 9.7118 8.3019 5 C 14.6510 9.7118 8.3019 6 C 15.8909 9.7118 8.3034 7 C 17.2458 9.7118 8.2946 8 C 18.4718 9.7118 8.2824 9 H 19.5439 9.7118 8.2358 10 C 6.0583 12.1829 5.1562 11 C 6.7526 13.3850 5.1729 12 C 8.1598 13.3997 5.1434 13 C 8.9137 12.2037 5.0938 14 C 10.3751 12.1952 5.0627 15 C 11.1219 13.3964 5.0850 16 C 12.5057 13.3956 5.0726 17 C 13.2513 12.1904 5.0335 18 C 14.7055 12.1904 5.0335 19 C 15.4511 13.3956 5.0726 20 C 16.8349 13.3964 5.0850 21 C 17.5817 12.1952 5.0627 22 C 19.0432 12.2037 5.0938 23 C 19.7970 13.3997 5.1434 24 C 21.2043 13.3850 5.1729 25 C 21.8985 12.1829 5.1562 26 C 6.0802 9.7118 5.1220 27 C 6.7664 10.9437 5.1150 28 C 8.2148 10.9511 5.0786 29 C 8.9345 9.7118 5.0416 30 C 10.3741 9.7118 5.0071 31 C 11.0908 10.9530 5.0149 32 C 12.5360 10.9520 5.0007 33 C 13.2596 9.7118 4.9793 34 C 14.6972 9.7118 4.9793 35 C 15.4208 10.9520 5.0007 36 C 16.8660 10.9530 5.0149 37 C 17.5827 9.7118 5.0071 38 C 19.0223 9.7118 5.0416 39 C 19.7421 10.9511 5.0786 40 C 21.1905 10.9437 5.1150 41 C 21.8767 9.7118 5.1220 42 C 6.0583 7.2408 5.1562 43 C 6.7664 8.4799 5.1150 44 C 8.2148 8.4726 5.0786 45 C 8.9137 7.2199 5.0938 46 C 10.3751 7.2284 5.0627 47 C 11.0908 8.4706 5.0149 48 C 12.5360 8.4716 5.0007 49 C 13.2513 7.2333 5.0335 50 C 14.7055 7.2333 5.0335 51 C 15.4208 8.4716 5.0007 52 C 16.8660 8.4706 5.0149 53 C 17.5817 7.2284 5.0627 54 C 19.0432 7.2199 5.0938 55 C 19.7421 8.4726 5.0786 56 C 21.1905 8.4799 5.1150 57 C 21.8985 7.2408 5.1562 58 C 6.7526 6.0386 5.1729 59 C 8.1598 6.0240 5.1434 60 C 11.1219 6.0273 5.0850 61 C 12.5057 6.0280 5.0726 62 C 15.4511 6.0280 5.0726 63 C 16.8349 6.0273 5.0850 64 C 19.7970 6.0240 5.1434 65 C 21.2043 6.0386 5.1729 66 H 6.2089 14.3340 5.2123 67 H 8.6578 14.3695 5.1582 68 H 10.6149 14.3614 5.1146 69 H 13.0118 14.3605 5.0933 70 H 14.9450 14.3605 5.0933 71 H 17.3420 14.3614 5.1146 72 H 19.2990 14.3695 5.1582 73 H 21.7479 14.3340 5.2123 74 H 21.7479 5.0897 5.2123 75 H 19.2990 5.0541 5.1582 76 H 17.3420 5.0623 5.1146 77 H 14.9450 5.0631 5.0933 78 H 13.0118 5.0631 5.0933 79 H 10.6149 5.0623 5.1146 80 H 8.6578 5.0541 5.1582 81 H 6.2089 5.0897 5.2123 82 H 4.9639 7.2541 5.1794 83 H 4.9847 9.7118 5.1452 84 H 4.9639 12.1695 5.1794 85 H 22.9929 12.1695 5.1794 86 H 22.9721 9.7118 5.1452 87 H 22.9929 7.2541 5.1794 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:04:09 -2.32 -935.148929 3 7 iter: 2 00:04:24 -3.40 -2.79 -935.162019 2 7 iter: 3 00:04:39 -4.31 -3.07 -935.160349 3 4 iter: 4 00:04:53 -4.58 -3.34 -935.161399 2 3 iter: 5 00:05:08 -5.13 -3.78 -935.161517 2 2 iter: 6 00:05:23 -5.81 -4.02 -935.161572 2 2 iter: 7 00:05:37 -6.51 -4.47 -935.161752 1 2 iter: 8 00:05:52 -6.99 -4.73 -935.161767 1 2 iter: 9 00:06:07 -7.47 -5.14 -935.161727 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +661.631106 Potential: -715.030687 External: +0.000000 XC: -888.794648 Entropy (-ST): -0.000140 Local: +7.032572 ------------------------- Free Energy: -935.161797 Zero Kelvin: -935.161727 Fermi Level: -3.13292 Band Eigenvalues Occupancy 0 -21.91562 2.00000 1 -21.68444 2.00000 2 -21.31306 2.00000 3 -21.08080 2.00000 4 -20.84476 2.00000 5 -20.81519 2.00000 6 -20.49322 2.00000 7 -20.08278 2.00000 8 -20.07012 2.00000 9 -19.76124 2.00000 10 -19.61487 2.00000 11 -19.55756 2.00000 12 -19.24072 2.00000 13 -19.19554 2.00000 14 -19.19127 2.00000 15 -19.07226 2.00000 16 -18.83692 2.00000 17 -18.47236 2.00000 18 -18.35796 2.00000 19 -18.28539 2.00000 20 -18.05473 2.00000 21 -17.91465 2.00000 22 -17.81007 2.00000 23 -17.64637 2.00000 24 -17.50997 2.00000 25 -17.47953 2.00000 26 -17.44536 2.00000 27 -17.39484 2.00000 28 -17.27915 2.00000 29 -16.71918 2.00000 30 -16.64474 2.00000 31 -15.83630 2.00000 32 -15.80331 2.00000 33 -15.79920 2.00000 34 -15.39111 2.00000 35 -15.35180 2.00000 36 -15.15709 2.00000 37 -15.04962 2.00000 38 -15.02487 2.00000 39 -14.90561 2.00000 40 -14.80358 2.00000 41 -14.52652 2.00000 42 -14.33215 2.00000 43 -14.27181 2.00000 44 -14.18357 2.00000 45 -13.63198 2.00000 46 -13.52070 2.00000 47 -13.38864 2.00000 48 -13.37048 2.00000 49 -13.09959 2.00000 50 -12.97414 2.00000 51 -12.88015 2.00000 52 -12.70808 2.00000 53 -12.55046 2.00000 54 -12.33350 2.00000 55 -12.30061 2.00000 56 -12.12331 2.00000 57 -12.03875 2.00000 58 -11.88990 2.00000 59 -11.82436 2.00000 60 -11.71135 2.00000 61 -11.68185 2.00000 62 -11.44011 2.00000 63 -11.15207 2.00000 64 -11.07247 2.00000 65 -11.05973 2.00000 66 -10.98639 2.00000 67 -10.85087 2.00000 68 -10.61044 2.00000 69 -10.57014 2.00000 70 -10.45520 2.00000 71 -10.41242 2.00000 72 -10.30356 2.00000 73 -10.26768 2.00000 74 -10.10451 2.00000 75 -10.09682 2.00000 76 -9.86702 2.00000 77 -9.79909 2.00000 78 -9.75280 2.00000 79 -9.72817 2.00000 80 -9.66633 2.00000 81 -9.50549 2.00000 82 -9.45867 2.00000 83 -9.41303 2.00000 84 -9.36641 2.00000 85 -9.35544 2.00000 86 -9.19257 2.00000 87 -9.15973 2.00000 88 -9.12587 2.00000 89 -9.07010 2.00000 90 -9.01983 2.00000 91 -8.83584 2.00000 92 -8.80902 2.00000 93 -8.78969 2.00000 94 -8.78826 2.00000 95 -8.78360 2.00000 96 -8.72449 2.00000 97 -8.60501 2.00000 98 -8.56723 2.00000 99 -8.53501 2.00000 100 -8.39994 2.00000 101 -8.33786 2.00000 102 -8.11857 2.00000 103 -8.00972 2.00000 104 -8.00378 2.00000 105 -7.93031 2.00000 106 -7.87748 2.00000 107 -7.82256 2.00000 108 -7.81328 2.00000 109 -7.79932 2.00000 110 -7.79873 2.00000 111 -7.74672 2.00000 112 -7.57226 2.00000 113 -7.50896 2.00000 114 -7.31245 2.00000 115 -7.11441 2.00000 116 -7.10498 2.00000 117 -7.03193 2.00000 118 -7.02707 2.00000 119 -7.02327 2.00000 120 -6.73936 2.00000 121 -6.65080 2.00000 122 -6.55530 2.00000 123 -6.53885 2.00000 124 -6.49850 2.00000 125 -6.20182 2.00000 126 -6.19623 2.00000 127 -5.75167 2.00000 128 -5.70915 2.00000 129 -5.62493 2.00000 130 -5.52138 2.00000 131 -5.46226 2.00000 132 -5.45056 2.00000 133 -5.27593 2.00000 134 -5.17231 2.00000 135 -4.98621 2.00000 136 -4.81293 2.00000 137 -4.44036 2.00000 138 -4.34646 2.00000 139 -3.21129 1.99921 140 -3.05456 0.00079 141 -2.14006 0.00000 142 -2.13410 0.00000 143 -1.92694 0.00000 144 -1.81520 0.00000 145 -1.29255 0.00000 146 -1.17104 0.00000 147 -1.10408 0.00000 148 -0.95477 0.00000 149 -0.92540 0.00000 150 -0.63653 0.00000 151 -0.58884 0.00000 152 -0.30326 0.00000 153 -0.28099 0.00000 Dipole Moment: [ 1.17139338e-06 1.47666205e-06 -5.35452834e-02] Forces in eV/Ang: 0 H 0.00912 0.00000 0.00706 1 C -0.02107 0.00000 0.00016 2 C 0.02273 0.00000 0.01006 3 C 0.01696 0.00000 0.01007 4 C -0.02596 0.00000 0.01130 5 C 0.02596 0.00000 0.01130 6 C -0.01696 0.00000 0.01007 7 C -0.02273 0.00000 0.01006 8 C 0.02107 0.00000 0.00016 9 H -0.00912 0.00000 0.00706 10 C 0.00350 -0.00759 -0.00684 11 C 0.00428 0.00143 0.00827 12 C 0.00349 -0.00230 -0.00308 13 C 0.00011 -0.00839 0.00020 14 C -0.00057 -0.00009 -0.00602 15 C 0.00213 -0.00469 0.01301 16 C -0.00004 0.00297 -0.00728 17 C -0.00039 0.00160 0.00507 18 C 0.00039 0.00160 0.00507 19 C 0.00004 0.00297 -0.00728 20 C -0.00213 -0.00469 0.01301 21 C 0.00057 -0.00009 -0.00602 22 C -0.00011 -0.00839 0.00020 23 C -0.00349 -0.00230 -0.00308 24 C -0.00428 0.00143 0.00827 25 C -0.00350 -0.00759 -0.00684 26 C -0.00023 0.00000 -0.00182 27 C 0.00160 -0.00409 0.01237 28 C -0.00346 -0.00409 0.00169 29 C -0.00463 0.00000 0.01571 30 C -0.00700 0.00000 -0.01118 31 C -0.00463 -0.00292 0.00486 32 C -0.00213 0.00191 0.00008 33 C -0.00082 0.00000 -0.00224 34 C 0.00082 0.00000 -0.00224 35 C 0.00213 0.00191 0.00008 36 C 0.00463 -0.00292 0.00486 37 C 0.00700 0.00000 -0.01118 38 C 0.00463 0.00000 0.01571 39 C 0.00346 -0.00409 0.00169 40 C -0.00160 -0.00409 0.01237 41 C 0.00023 0.00000 -0.00182 42 C 0.00350 0.00759 -0.00684 43 C 0.00160 0.00409 0.01237 44 C -0.00346 0.00409 0.00169 45 C 0.00011 0.00839 0.00020 46 C -0.00057 0.00009 -0.00602 47 C -0.00463 0.00292 0.00486 48 C -0.00213 -0.00191 0.00008 49 C -0.00039 -0.00160 0.00507 50 C 0.00039 -0.00160 0.00507 51 C 0.00213 -0.00191 0.00008 52 C 0.00463 0.00292 0.00486 53 C 0.00057 0.00009 -0.00602 54 C -0.00011 0.00839 0.00020 55 C 0.00346 0.00409 0.00169 56 C -0.00160 0.00409 0.01237 57 C -0.00350 0.00759 -0.00684 58 C 0.00428 -0.00143 0.00827 59 C 0.00349 0.00230 -0.00308 60 C 0.00213 0.00469 0.01301 61 C -0.00004 -0.00297 -0.00728 62 C 0.00004 -0.00297 -0.00728 63 C -0.00213 0.00469 0.01301 64 C -0.00349 0.00230 -0.00308 65 C -0.00428 -0.00143 0.00827 66 H -0.00566 -0.00220 -0.00430 67 H -0.00106 -0.00159 0.00455 68 H 0.00259 -0.00585 0.00790 69 H 0.00629 -0.00124 0.01072 70 H -0.00629 -0.00124 0.01072 71 H -0.00259 -0.00585 0.00790 72 H 0.00106 -0.00159 0.00455 73 H 0.00566 -0.00220 -0.00430 74 H 0.00566 0.00220 -0.00430 75 H 0.00106 0.00159 0.00455 76 H -0.00259 0.00585 0.00790 77 H -0.00629 0.00124 0.01072 78 H 0.00629 0.00124 0.01072 79 H 0.00259 0.00585 0.00790 80 H -0.00106 0.00159 0.00455 81 H -0.00566 0.00220 -0.00430 82 H 0.01233 -0.00010 0.00933 83 H 0.01111 0.00000 0.00233 84 H 0.01233 0.00010 0.00933 85 H -0.01233 0.00010 0.00933 86 H -0.01111 0.00000 0.00233 87 H -0.01233 -0.00010 0.00933 Positions: 0 H 8.4138 9.7118 8.2364 1 C 9.4856 9.7118 8.2829 2 C 10.7117 9.7118 8.2955 3 C 12.0663 9.7118 8.3041 4 C 13.3059 9.7118 8.3031 5 C 14.6509 9.7118 8.3031 6 C 15.8905 9.7118 8.3041 7 C 17.2451 9.7118 8.2955 8 C 18.4712 9.7118 8.2829 9 H 19.5430 9.7118 8.2364 10 C 6.0577 12.1823 5.1562 11 C 6.7520 13.3845 5.1731 12 C 8.1592 13.3996 5.1433 13 C 8.9131 12.2036 5.0940 14 C 10.3745 12.1951 5.0624 15 C 11.1216 13.3960 5.0854 16 C 12.5054 13.3955 5.0727 17 C 13.2512 12.1904 5.0333 18 C 14.7056 12.1904 5.0333 19 C 15.4514 13.3955 5.0727 20 C 16.8352 13.3960 5.0854 21 C 17.5823 12.1951 5.0624 22 C 19.0437 12.2036 5.0940 23 C 19.7977 13.3996 5.1433 24 C 21.2048 13.3845 5.1731 25 C 21.8991 12.1823 5.1562 26 C 6.0792 9.7118 5.1227 27 C 6.7658 10.9433 5.1154 28 C 8.2143 10.9509 5.0790 29 C 8.9343 9.7118 5.0427 30 C 10.3738 9.7118 5.0064 31 C 11.0904 10.9529 5.0149 32 C 12.5358 10.9521 5.0005 33 C 13.2595 9.7118 4.9788 34 C 14.6973 9.7118 4.9788 35 C 15.4211 10.9521 5.0005 36 C 16.8664 10.9529 5.0149 37 C 17.5830 9.7118 5.0064 38 C 19.0226 9.7118 5.0427 39 C 19.7425 10.9509 5.0790 40 C 21.1910 10.9433 5.1154 41 C 21.8776 9.7118 5.1227 42 C 6.0577 7.2414 5.1562 43 C 6.7658 8.4803 5.1154 44 C 8.2143 8.4728 5.0790 45 C 8.9131 7.2201 5.0940 46 C 10.3745 7.2286 5.0624 47 C 11.0904 8.4707 5.0149 48 C 12.5358 8.4716 5.0005 49 C 13.2512 7.2333 5.0333 50 C 14.7056 7.2333 5.0333 51 C 15.4211 8.4716 5.0005 52 C 16.8664 8.4707 5.0149 53 C 17.5823 7.2286 5.0624 54 C 19.0437 7.2201 5.0940 55 C 19.7425 8.4728 5.0790 56 C 21.1910 8.4803 5.1154 57 C 21.8991 7.2414 5.1562 58 C 6.7520 6.0391 5.1731 59 C 8.1592 6.0240 5.1433 60 C 11.1216 6.0276 5.0854 61 C 12.5054 6.0281 5.0727 62 C 15.4514 6.0281 5.0727 63 C 16.8352 6.0276 5.0854 64 C 19.7977 6.0240 5.1433 65 C 21.2048 6.0391 5.1731 66 H 6.2079 14.3331 5.2120 67 H 8.6567 14.3698 5.1586 68 H 10.6147 14.3610 5.1155 69 H 13.0116 14.3605 5.0940 70 H 14.9453 14.3605 5.0940 71 H 17.3421 14.3610 5.1155 72 H 19.3002 14.3698 5.1586 73 H 21.7489 14.3331 5.2120 74 H 21.7489 5.0906 5.2120 75 H 19.3002 5.0538 5.1586 76 H 17.3421 5.0626 5.1155 77 H 14.9453 5.0631 5.0940 78 H 13.0116 5.0631 5.0940 79 H 10.6147 5.0626 5.1155 80 H 8.6567 5.0538 5.1586 81 H 6.2079 5.0906 5.2120 82 H 4.9634 7.2540 5.1795 83 H 4.9837 9.7118 5.1463 84 H 4.9634 12.1696 5.1795 85 H 22.9934 12.1696 5.1795 86 H 22.9731 9.7118 5.1463 87 H 22.9934 7.2540 5.1795 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:06:24 -2.42 -935.152456 2 7 iter: 2 00:06:39 -3.50 -2.84 -935.163379 3 7 iter: 3 00:06:54 -4.44 -3.10 -935.161873 3 4 iter: 4 00:07:09 -4.65 -3.37 -935.162767 0 3 iter: 5 00:07:23 -5.19 -3.86 -935.163094 2 2 iter: 6 00:07:38 -5.93 -4.09 -935.163042 2 2 iter: 7 00:07:53 -6.64 -4.49 -935.162992 1 2 iter: 8 00:08:07 -7.10 -4.80 -935.162991 1 2 iter: 9 00:08:22 -7.54 -5.20 -935.162971 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +661.720946 Potential: -715.106010 External: +0.000000 XC: -888.811082 Entropy (-ST): -0.000138 Local: +7.033243 ------------------------- Free Energy: -935.163040 Zero Kelvin: -935.162971 Fermi Level: -3.13298 Band Eigenvalues Occupancy 0 -21.91502 2.00000 1 -21.68472 2.00000 2 -21.31293 2.00000 3 -21.08001 2.00000 4 -20.84447 2.00000 5 -20.81537 2.00000 6 -20.49277 2.00000 7 -20.08256 2.00000 8 -20.07054 2.00000 9 -19.76059 2.00000 10 -19.61633 2.00000 11 -19.55750 2.00000 12 -19.24138 2.00000 13 -19.19538 2.00000 14 -19.19097 2.00000 15 -19.07335 2.00000 16 -18.83672 2.00000 17 -18.47250 2.00000 18 -18.35878 2.00000 19 -18.28559 2.00000 20 -18.05379 2.00000 21 -17.91429 2.00000 22 -17.80956 2.00000 23 -17.64638 2.00000 24 -17.50955 2.00000 25 -17.48054 2.00000 26 -17.44471 2.00000 27 -17.39538 2.00000 28 -17.27915 2.00000 29 -16.71973 2.00000 30 -16.64417 2.00000 31 -15.83637 2.00000 32 -15.80370 2.00000 33 -15.79999 2.00000 34 -15.39052 2.00000 35 -15.35186 2.00000 36 -15.15702 2.00000 37 -15.04932 2.00000 38 -15.02455 2.00000 39 -14.90557 2.00000 40 -14.80320 2.00000 41 -14.52814 2.00000 42 -14.33288 2.00000 43 -14.27186 2.00000 44 -14.18362 2.00000 45 -13.63235 2.00000 46 -13.51972 2.00000 47 -13.38802 2.00000 48 -13.37203 2.00000 49 -13.10020 2.00000 50 -12.97355 2.00000 51 -12.87956 2.00000 52 -12.70757 2.00000 53 -12.55037 2.00000 54 -12.33307 2.00000 55 -12.30054 2.00000 56 -12.12444 2.00000 57 -12.03996 2.00000 58 -11.89026 2.00000 59 -11.82517 2.00000 60 -11.71156 2.00000 61 -11.68208 2.00000 62 -11.43925 2.00000 63 -11.15106 2.00000 64 -11.07214 2.00000 65 -11.05958 2.00000 66 -10.98706 2.00000 67 -10.85024 2.00000 68 -10.61013 2.00000 69 -10.57015 2.00000 70 -10.45530 2.00000 71 -10.41318 2.00000 72 -10.30302 2.00000 73 -10.26751 2.00000 74 -10.10538 2.00000 75 -10.09619 2.00000 76 -9.86707 2.00000 77 -9.79925 2.00000 78 -9.75297 2.00000 79 -9.72721 2.00000 80 -9.66655 2.00000 81 -9.50659 2.00000 82 -9.45762 2.00000 83 -9.41302 2.00000 84 -9.36630 2.00000 85 -9.35491 2.00000 86 -9.19314 2.00000 87 -9.15811 2.00000 88 -9.12535 2.00000 89 -9.06942 2.00000 90 -9.02041 2.00000 91 -8.83555 2.00000 92 -8.80954 2.00000 93 -8.78991 2.00000 94 -8.78875 2.00000 95 -8.78214 2.00000 96 -8.72518 2.00000 97 -8.60639 2.00000 98 -8.56861 2.00000 99 -8.53493 2.00000 100 -8.39967 2.00000 101 -8.33806 2.00000 102 -8.11888 2.00000 103 -8.00821 2.00000 104 -8.00412 2.00000 105 -7.93034 2.00000 106 -7.87721 2.00000 107 -7.82312 2.00000 108 -7.81324 2.00000 109 -7.80039 2.00000 110 -7.79926 2.00000 111 -7.74736 2.00000 112 -7.57208 2.00000 113 -7.50769 2.00000 114 -7.31289 2.00000 115 -7.11477 2.00000 116 -7.10657 2.00000 117 -7.03126 2.00000 118 -7.02701 2.00000 119 -7.02290 2.00000 120 -6.74014 2.00000 121 -6.65022 2.00000 122 -6.55515 2.00000 123 -6.53869 2.00000 124 -6.49831 2.00000 125 -6.20186 2.00000 126 -6.19704 2.00000 127 -5.75097 2.00000 128 -5.70910 2.00000 129 -5.62450 2.00000 130 -5.52102 2.00000 131 -5.46173 2.00000 132 -5.45104 2.00000 133 -5.27597 2.00000 134 -5.17230 2.00000 135 -4.98609 2.00000 136 -4.81300 2.00000 137 -4.44078 2.00000 138 -4.34599 2.00000 139 -3.21149 1.99922 140 -3.05448 0.00078 141 -2.13947 0.00000 142 -2.13349 0.00000 143 -1.92696 0.00000 144 -1.81514 0.00000 145 -1.29229 0.00000 146 -1.17083 0.00000 147 -1.10431 0.00000 148 -0.95478 0.00000 149 -0.92529 0.00000 150 -0.63612 0.00000 151 -0.58881 0.00000 152 -0.30378 0.00000 153 -0.28118 0.00000 Dipole Moment: [ 1.17338695e-06 1.47536234e-06 -5.27830681e-02] Forces in eV/Ang: 0 H 0.00061 0.00000 0.00666 1 C -0.00840 0.00000 0.00066 2 C 0.00535 0.00000 0.00926 3 C 0.00562 0.00000 0.01315 4 C -0.00972 0.00000 0.01133 5 C 0.00972 0.00000 0.01133 6 C -0.00562 0.00000 0.01315 7 C -0.00535 0.00000 0.00926 8 C 0.00840 0.00000 0.00066 9 H -0.00061 0.00000 0.00666 10 C 0.00681 0.00118 -0.00379 11 C 0.00209 0.00056 0.00450 12 C 0.00342 -0.00350 0.00013 13 C 0.00115 -0.00559 -0.00255 14 C 0.00277 -0.00227 -0.00010 15 C 0.00221 -0.00032 0.00969 16 C 0.00321 0.00077 -0.00501 17 C 0.00032 0.00139 0.00501 18 C -0.00032 0.00139 0.00501 19 C -0.00321 0.00077 -0.00501 20 C -0.00221 -0.00032 0.00969 21 C -0.00277 -0.00227 -0.00010 22 C -0.00115 -0.00559 -0.00255 23 C -0.00342 -0.00350 0.00013 24 C -0.00209 0.00056 0.00450 25 C -0.00681 0.00118 -0.00379 26 C 0.00696 0.00000 -0.00299 27 C -0.00117 -0.00099 0.01241 28 C -0.00386 -0.00050 0.00479 29 C -0.01008 0.00000 0.00040 30 C -0.00740 0.00000 0.00457 31 C -0.00142 -0.00141 -0.00248 32 C 0.00089 0.00028 -0.00111 33 C 0.00088 0.00000 0.00056 34 C -0.00088 0.00000 0.00056 35 C -0.00089 0.00028 -0.00111 36 C 0.00142 -0.00141 -0.00248 37 C 0.00740 0.00000 0.00457 38 C 0.01008 0.00000 0.00040 39 C 0.00386 -0.00050 0.00479 40 C 0.00117 -0.00099 0.01241 41 C -0.00696 0.00000 -0.00299 42 C 0.00681 -0.00118 -0.00379 43 C -0.00117 0.00099 0.01241 44 C -0.00386 0.00050 0.00479 45 C 0.00115 0.00559 -0.00255 46 C 0.00277 0.00227 -0.00010 47 C -0.00142 0.00141 -0.00248 48 C 0.00089 -0.00028 -0.00111 49 C 0.00032 -0.00139 0.00501 50 C -0.00032 -0.00139 0.00501 51 C -0.00089 -0.00028 -0.00111 52 C 0.00142 0.00141 -0.00248 53 C -0.00277 0.00227 -0.00010 54 C -0.00115 0.00559 -0.00255 55 C 0.00386 0.00050 0.00479 56 C 0.00117 0.00099 0.01241 57 C -0.00681 -0.00118 -0.00379 58 C 0.00209 -0.00056 0.00450 59 C 0.00342 0.00350 0.00013 60 C 0.00221 0.00032 0.00969 61 C 0.00321 -0.00077 -0.00501 62 C -0.00321 -0.00077 -0.00501 63 C -0.00221 0.00032 0.00969 64 C -0.00342 0.00350 0.00013 65 C -0.00209 -0.00056 0.00450 66 H -0.00640 0.00139 -0.00303 67 H 0.00094 -0.00521 0.00309 68 H 0.00020 -0.00422 0.00775 69 H 0.00461 -0.00241 0.01019 70 H -0.00461 -0.00241 0.01019 71 H -0.00020 -0.00422 0.00775 72 H -0.00094 -0.00521 0.00309 73 H 0.00640 0.00139 -0.00303 74 H 0.00640 -0.00139 -0.00303 75 H -0.00094 0.00521 0.00309 76 H -0.00020 0.00422 0.00775 77 H -0.00461 0.00241 0.01019 78 H 0.00461 0.00241 0.01019 79 H 0.00020 0.00422 0.00775 80 H 0.00094 0.00521 0.00309 81 H -0.00640 -0.00139 -0.00303 82 H 0.01063 0.00315 0.00852 83 H 0.01420 0.00000 0.00240 84 H 0.01063 -0.00315 0.00852 85 H -0.01063 -0.00315 0.00852 86 H -0.01420 0.00000 0.00240 87 H -0.01063 0.00315 0.00852 Positions: 0 H 8.4143 9.7118 8.2368 1 C 9.4860 9.7118 8.2831 2 C 10.7121 9.7118 8.2963 3 C 12.0666 9.7118 8.3048 4 C 13.3060 9.7118 8.3039 5 C 14.6509 9.7118 8.3039 6 C 15.8902 9.7118 8.3048 7 C 17.2447 9.7118 8.2963 8 C 18.4709 9.7118 8.2831 9 H 19.5425 9.7118 8.2368 10 C 6.0575 12.1819 5.1560 11 C 6.7517 13.3841 5.1733 12 C 8.1589 13.3994 5.1432 13 C 8.9128 12.2033 5.0940 14 C 10.3743 12.1948 5.0622 15 C 11.1214 13.3957 5.0858 16 C 12.5054 13.3954 5.0726 17 C 13.2512 12.1903 5.0334 18 C 14.7056 12.1903 5.0334 19 C 15.4515 13.3954 5.0726 20 C 16.8354 13.3957 5.0858 21 C 17.5826 12.1948 5.0622 22 C 19.0440 12.2033 5.0940 23 C 19.7980 13.3994 5.1432 24 C 21.2051 13.3841 5.1733 25 C 21.8994 12.1819 5.1560 26 C 6.0787 9.7118 5.1231 27 C 6.7654 10.9430 5.1159 28 C 8.2139 10.9507 5.0792 29 C 8.9339 9.7118 5.0433 30 C 10.3734 9.7118 5.0060 31 C 11.0902 10.9528 5.0149 32 C 12.5356 10.9520 5.0003 33 C 13.2594 9.7118 4.9785 34 C 14.6974 9.7118 4.9785 35 C 15.4212 10.9520 5.0003 36 C 16.8667 10.9528 5.0149 37 C 17.5834 9.7118 5.0060 38 C 19.0229 9.7118 5.0433 39 C 19.7429 10.9507 5.0792 40 C 21.1914 10.9430 5.1159 41 C 21.8781 9.7118 5.1231 42 C 6.0575 7.2417 5.1560 43 C 6.7654 8.4806 5.1159 44 C 8.2139 8.4729 5.0792 45 C 8.9128 7.2203 5.0940 46 C 10.3743 7.2288 5.0622 47 C 11.0902 8.4708 5.0149 48 C 12.5356 8.4716 5.0003 49 C 13.2512 7.2333 5.0334 50 C 14.7056 7.2333 5.0334 51 C 15.4212 8.4716 5.0003 52 C 16.8667 8.4708 5.0149 53 C 17.5826 7.2288 5.0622 54 C 19.0440 7.2203 5.0940 55 C 19.7429 8.4729 5.0792 56 C 21.1914 8.4806 5.1159 57 C 21.8994 7.2417 5.1560 58 C 6.7517 6.0396 5.1733 59 C 8.1589 6.0243 5.1432 60 C 11.1214 6.0279 5.0858 61 C 12.5054 6.0282 5.0726 62 C 15.4515 6.0282 5.0726 63 C 16.8354 6.0279 5.0858 64 C 19.7980 6.0243 5.1432 65 C 21.2051 6.0396 5.1733 66 H 6.2072 14.3325 5.2117 67 H 8.6561 14.3697 5.1589 68 H 10.6147 14.3606 5.1161 69 H 13.0115 14.3603 5.0945 70 H 14.9453 14.3603 5.0945 71 H 17.3422 14.3606 5.1161 72 H 19.3008 14.3697 5.1589 73 H 21.7497 14.3325 5.2117 74 H 21.7497 5.0912 5.2117 75 H 19.3008 5.0540 5.1589 76 H 17.3422 5.0630 5.1161 77 H 14.9453 5.0633 5.0945 78 H 13.0115 5.0633 5.0945 79 H 10.6147 5.0630 5.1161 80 H 8.6561 5.0540 5.1589 81 H 6.2072 5.0912 5.2117 82 H 4.9632 7.2542 5.1798 83 H 4.9834 9.7118 5.1471 84 H 4.9632 12.1695 5.1798 85 H 22.9936 12.1695 5.1798 86 H 22.9735 9.7118 5.1471 87 H 22.9936 7.2542 5.1798 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:08:39 -2.73 -935.158255 3 6 iter: 2 00:08:54 -3.80 -2.98 -935.164353 3 6 iter: 3 00:09:09 -4.74 -3.25 -935.162968 3 3 iter: 4 00:09:24 -4.97 -3.53 -935.163917 2 3 iter: 5 00:09:38 -5.49 -4.02 -935.164263 2 2 iter: 6 00:09:53 -6.24 -4.28 -935.164206 1 2 iter: 7 00:10:08 -6.90 -4.65 -935.164084 1 2 iter: 8 00:10:22 -7.34 -4.97 -935.164034 1 2 iter: 9 00:10:37 -7.75 -5.36 -935.164015 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +661.954655 Potential: -715.290956 External: +0.000000 XC: -888.861738 Entropy (-ST): -0.000136 Local: +7.034091 ------------------------- Free Energy: -935.164083 Zero Kelvin: -935.164015 Fermi Level: -3.13290 Band Eigenvalues Occupancy 0 -21.91491 2.00000 1 -21.68538 2.00000 2 -21.31353 2.00000 3 -21.07971 2.00000 4 -20.84455 2.00000 5 -20.81597 2.00000 6 -20.49290 2.00000 7 -20.08271 2.00000 8 -20.07128 2.00000 9 -19.76025 2.00000 10 -19.61738 2.00000 11 -19.55754 2.00000 12 -19.24224 2.00000 13 -19.19563 2.00000 14 -19.19123 2.00000 15 -19.07413 2.00000 16 -18.83671 2.00000 17 -18.47293 2.00000 18 -18.35983 2.00000 19 -18.28564 2.00000 20 -18.05312 2.00000 21 -17.91418 2.00000 22 -17.80923 2.00000 23 -17.64648 2.00000 24 -17.50969 2.00000 25 -17.48167 2.00000 26 -17.44419 2.00000 27 -17.39588 2.00000 28 -17.27930 2.00000 29 -16.72043 2.00000 30 -16.64390 2.00000 31 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-5.75032 2.00000 128 -5.70903 2.00000 129 -5.62405 2.00000 130 -5.52069 2.00000 131 -5.46121 2.00000 132 -5.45167 2.00000 133 -5.27621 2.00000 134 -5.17242 2.00000 135 -4.98619 2.00000 136 -4.81316 2.00000 137 -4.44124 2.00000 138 -4.34562 2.00000 139 -3.21156 1.99923 140 -3.05424 0.00077 141 -2.13909 0.00000 142 -2.13311 0.00000 143 -1.92699 0.00000 144 -1.81466 0.00000 145 -1.29209 0.00000 146 -1.17080 0.00000 147 -1.10408 0.00000 148 -0.95434 0.00000 149 -0.92522 0.00000 150 -0.63570 0.00000 151 -0.58884 0.00000 152 -0.30360 0.00000 153 -0.28140 0.00000 Dipole Moment: [ 1.17065245e-06 1.47150552e-06 -5.20858979e-02] Forces in eV/Ang: 0 H -0.00588 0.00000 0.00609 1 C 0.00398 0.00000 0.00131 2 C -0.00924 0.00000 0.00894 3 C -0.00438 0.00000 0.01475 4 C 0.00519 0.00000 0.01116 5 C -0.00519 0.00000 0.01116 6 C 0.00438 0.00000 0.01475 7 C 0.00924 0.00000 0.00894 8 C -0.00398 0.00000 0.00131 9 H 0.00588 0.00000 0.00609 10 C 0.00495 0.00349 0.00133 11 C 0.00203 0.00438 0.00061 12 C 0.00219 -0.00391 0.00271 13 C 0.00157 0.00023 -0.00324 14 C 0.00373 -0.00082 0.00438 15 C 0.00428 -0.00024 0.00459 16 C 0.00157 -0.00017 -0.00021 17 C 0.00125 -0.00043 0.00305 18 C -0.00125 -0.00043 0.00305 19 C -0.00157 -0.00017 -0.00021 20 C -0.00428 -0.00024 0.00459 21 C -0.00373 -0.00082 0.00438 22 C -0.00157 0.00023 -0.00324 23 C -0.00219 -0.00391 0.00271 24 C -0.00203 0.00438 0.00061 25 C -0.00495 0.00349 0.00133 26 C 0.00704 0.00000 -0.00021 27 C 0.00192 0.00341 0.00836 28 C -0.00325 0.00160 0.00672 29 C -0.00755 0.00000 -0.00792 30 C -0.00506 0.00000 0.01210 31 C 0.00171 -0.00130 -0.00621 32 C 0.00166 -0.00068 -0.00046 33 C 0.00085 0.00000 0.00210 34 C -0.00085 0.00000 0.00210 35 C -0.00166 -0.00068 -0.00046 36 C -0.00171 -0.00130 -0.00621 37 C 0.00506 0.00000 0.01210 38 C 0.00755 0.00000 -0.00792 39 C 0.00325 0.00160 0.00672 40 C -0.00192 0.00341 0.00836 41 C -0.00704 0.00000 -0.00021 42 C 0.00495 -0.00349 0.00133 43 C 0.00192 -0.00341 0.00836 44 C -0.00325 -0.00160 0.00672 45 C 0.00157 -0.00023 -0.00324 46 C 0.00373 0.00082 0.00438 47 C 0.00171 0.00130 -0.00621 48 C 0.00166 0.00068 -0.00046 49 C 0.00125 0.00043 0.00305 50 C -0.00125 0.00043 0.00305 51 C -0.00166 0.00068 -0.00046 52 C -0.00171 0.00130 -0.00621 53 C -0.00373 0.00082 0.00438 54 C -0.00157 -0.00023 -0.00324 55 C 0.00325 -0.00160 0.00672 56 C -0.00192 -0.00341 0.00836 57 C -0.00495 -0.00349 0.00133 58 C 0.00203 -0.00438 0.00061 59 C 0.00219 0.00391 0.00271 60 C 0.00428 0.00024 0.00459 61 C 0.00157 0.00017 -0.00021 62 C -0.00157 0.00017 -0.00021 63 C -0.00428 0.00024 0.00459 64 C -0.00219 0.00391 0.00271 65 C -0.00203 -0.00438 0.00061 66 H -0.00439 0.00140 -0.00224 67 H 0.00309 -0.00534 0.00208 68 H -0.00192 -0.00111 0.00801 69 H 0.00376 -0.00169 0.00925 70 H -0.00376 -0.00169 0.00925 71 H 0.00192 -0.00111 0.00801 72 H -0.00309 -0.00534 0.00208 73 H 0.00439 0.00140 -0.00224 74 H 0.00439 -0.00140 -0.00224 75 H -0.00309 0.00534 0.00208 76 H 0.00192 0.00111 0.00801 77 H -0.00376 0.00169 0.00925 78 H 0.00376 0.00169 0.00925 79 H -0.00192 0.00111 0.00801 80 H 0.00309 0.00534 0.00208 81 H -0.00439 -0.00140 -0.00224 82 H 0.00823 0.00419 0.00741 83 H 0.01240 0.00000 0.00171 84 H 0.00823 -0.00419 0.00741 85 H -0.00823 -0.00419 0.00741 86 H -0.01240 0.00000 0.00171 87 H -0.00823 0.00419 0.00741 Positions: 0 H 8.4147 9.7118 8.2372 1 C 9.4862 9.7118 8.2832 2 C 10.7124 9.7118 8.2970 3 C 12.0668 9.7118 8.3054 4 C 13.3060 9.7118 8.3046 5 C 14.6508 9.7118 8.3046 6 C 15.8901 9.7118 8.3054 7 C 17.2444 9.7118 8.2970 8 C 18.4706 9.7118 8.2832 9 H 19.5421 9.7118 8.2372 10 C 6.0578 12.1818 5.1560 11 C 6.7519 13.3839 5.1734 12 C 8.1591 13.3992 5.1432 13 C 8.9129 12.2031 5.0939 14 C 10.3743 12.1947 5.0621 15 C 11.1216 13.3955 5.0862 16 C 12.5054 13.3954 5.0725 17 C 13.2512 12.1903 5.0336 18 C 14.7056 12.1903 5.0336 19 C 15.4514 13.3954 5.0725 20 C 16.8353 13.3955 5.0862 21 C 17.5825 12.1947 5.0621 22 C 19.0439 12.2031 5.0939 23 C 19.7977 13.3992 5.1432 24 C 21.2049 13.3839 5.1734 25 C 21.8991 12.1818 5.1560 26 C 6.0788 9.7118 5.1231 27 C 6.7655 10.9429 5.1165 28 C 8.2138 10.9506 5.0795 29 C 8.9337 9.7118 5.0436 30 C 10.3732 9.7118 5.0060 31 C 11.0901 10.9527 5.0148 32 C 12.5356 10.9520 5.0003 33 C 13.2595 9.7118 4.9785 34 C 14.6974 9.7118 4.9785 35 C 15.4212 10.9520 5.0003 36 C 16.8667 10.9527 5.0148 37 C 17.5836 9.7118 5.0060 38 C 19.0232 9.7118 5.0436 39 C 19.7430 10.9506 5.0795 40 C 21.1914 10.9429 5.1165 41 C 21.8780 9.7118 5.1231 42 C 6.0578 7.2419 5.1560 43 C 6.7655 8.4807 5.1165 44 C 8.2138 8.4730 5.0795 45 C 8.9129 7.2206 5.0939 46 C 10.3743 7.2290 5.0621 47 C 11.0901 8.4709 5.0148 48 C 12.5356 8.4717 5.0003 49 C 13.2512 7.2334 5.0336 50 C 14.7056 7.2334 5.0336 51 C 15.4212 8.4717 5.0003 52 C 16.8667 8.4709 5.0148 53 C 17.5825 7.2290 5.0621 54 C 19.0439 7.2206 5.0939 55 C 19.7430 8.4730 5.0795 56 C 21.1914 8.4807 5.1165 57 C 21.8991 7.2419 5.1560 58 C 6.7519 6.0397 5.1734 59 C 8.1591 6.0245 5.1432 60 C 11.1216 6.0281 5.0862 61 C 12.5054 6.0283 5.0725 62 C 15.4514 6.0283 5.0725 63 C 16.8353 6.0281 5.0862 64 C 19.7977 6.0245 5.1432 65 C 21.2049 6.0397 5.1734 66 H 6.2069 14.3321 5.2115 67 H 8.6561 14.3696 5.1592 68 H 10.6147 14.3604 5.1167 69 H 13.0118 14.3602 5.0951 70 H 14.9450 14.3602 5.0951 71 H 17.3421 14.3604 5.1167 72 H 19.3007 14.3696 5.1592 73 H 21.7499 14.3321 5.2115 74 H 21.7499 5.0916 5.2115 75 H 19.3007 5.0541 5.1592 76 H 17.3421 5.0633 5.1167 77 H 14.9450 5.0635 5.0951 78 H 13.0118 5.0635 5.0951 79 H 10.6147 5.0633 5.1167 80 H 8.6561 5.0541 5.1592 81 H 6.2069 5.0916 5.2115 82 H 4.9637 7.2542 5.1803 83 H 4.9836 9.7118 5.1472 84 H 4.9637 12.1694 5.1803 85 H 22.9931 12.1694 5.1803 86 H 22.9733 9.7118 5.1472 87 H 22.9931 7.2542 5.1803 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:10:54 -2.99 -935.161864 3 5 iter: 2 00:11:08 -4.13 -3.15 -935.164184 3 3 iter: 3 00:11:23 -4.79 -3.44 -935.164083 2 3 iter: 4 00:11:38 -5.39 -3.93 -935.165233 2 2 iter: 5 00:11:52 -6.11 -4.20 -935.165205 2 2 iter: 6 00:12:07 -6.65 -4.47 -935.165102 2 2 iter: 7 00:12:22 -7.27 -4.92 -935.164948 1 1 iter: 8 00:12:36 -7.78 -5.22 -935.164836 1 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.273707 Potential: -715.539770 External: +0.000000 XC: -888.933388 Entropy (-ST): -0.000136 Local: +7.034684 ------------------------- Free Energy: -935.164904 Zero Kelvin: -935.164836 Fermi Level: -3.13272 Band Eigenvalues Occupancy 0 -21.91517 2.00000 1 -21.68612 2.00000 2 -21.31442 2.00000 3 -21.07991 2.00000 4 -20.84492 2.00000 5 -20.81666 2.00000 6 -20.49341 2.00000 7 -20.08309 2.00000 8 -20.07189 2.00000 9 -19.76040 2.00000 10 -19.61814 2.00000 11 -19.55778 2.00000 12 -19.24284 2.00000 13 -19.19594 2.00000 14 -19.19177 2.00000 15 -19.07466 2.00000 16 -18.83686 2.00000 17 -18.47321 2.00000 18 -18.36047 2.00000 19 -18.28566 2.00000 20 -18.05308 2.00000 21 -17.91415 2.00000 22 -17.80946 2.00000 23 -17.64702 2.00000 24 -17.50988 2.00000 25 -17.48223 2.00000 26 -17.44419 2.00000 27 -17.39626 2.00000 28 -17.27943 2.00000 29 -16.72064 2.00000 30 -16.64395 2.00000 31 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2.00000 79 -9.72657 2.00000 80 -9.66679 2.00000 81 -9.50768 2.00000 82 -9.45709 2.00000 83 -9.41302 2.00000 84 -9.36737 2.00000 85 -9.35485 2.00000 86 -9.19387 2.00000 87 -9.15761 2.00000 88 -9.12518 2.00000 89 -9.06925 2.00000 90 -9.02103 2.00000 91 -8.83560 2.00000 92 -8.81022 2.00000 93 -8.79000 2.00000 94 -8.78983 2.00000 95 -8.78106 2.00000 96 -8.72533 2.00000 97 -8.60815 2.00000 98 -8.57039 2.00000 99 -8.53483 2.00000 100 -8.40004 2.00000 101 -8.33814 2.00000 102 -8.11865 2.00000 103 -8.00725 2.00000 104 -8.00499 2.00000 105 -7.93062 2.00000 106 -7.87689 2.00000 107 -7.82337 2.00000 108 -7.81308 2.00000 109 -7.80094 2.00000 110 -7.79993 2.00000 111 -7.74828 2.00000 112 -7.57207 2.00000 113 -7.50708 2.00000 114 -7.31337 2.00000 115 -7.11513 2.00000 116 -7.10785 2.00000 117 -7.03087 2.00000 118 -7.02721 2.00000 119 -7.02298 2.00000 120 -6.74043 2.00000 121 -6.64950 2.00000 122 -6.55501 2.00000 123 -6.53844 2.00000 124 -6.49809 2.00000 125 -6.20208 2.00000 126 -6.19831 2.00000 127 -5.75019 2.00000 128 -5.70889 2.00000 129 -5.62408 2.00000 130 -5.52084 2.00000 131 -5.46113 2.00000 132 -5.45178 2.00000 133 -5.27617 2.00000 134 -5.17248 2.00000 135 -4.98632 2.00000 136 -4.81325 2.00000 137 -4.44118 2.00000 138 -4.34547 2.00000 139 -3.21140 1.99923 140 -3.05405 0.00077 141 -2.13875 0.00000 142 -2.13284 0.00000 143 -1.92678 0.00000 144 -1.81431 0.00000 145 -1.29203 0.00000 146 -1.17058 0.00000 147 -1.10384 0.00000 148 -0.95383 0.00000 149 -0.92482 0.00000 150 -0.63541 0.00000 151 -0.58845 0.00000 152 -0.30332 0.00000 153 -0.28115 0.00000 Dipole Moment: [ 1.17327146e-06 1.47395240e-06 -5.13020898e-02] Forces in eV/Ang: 0 H -0.01018 0.00000 0.00526 1 C 0.01262 0.00000 0.00288 2 C -0.01914 0.00000 0.00885 3 C -0.01214 0.00000 0.01604 4 C 0.01656 0.00000 0.01115 5 C -0.01656 0.00000 0.01115 6 C 0.01214 0.00000 0.01604 7 C 0.01914 0.00000 0.00885 8 C -0.01262 0.00000 0.00288 9 H 0.01018 0.00000 0.00526 10 C 0.00525 0.00717 0.00731 11 C -0.00003 0.00313 -0.00319 12 C -0.00028 -0.00176 0.00464 13 C 0.00163 0.00464 -0.00165 14 C 0.00362 -0.00057 0.00701 15 C 0.00298 0.00123 0.00015 16 C 0.00177 -0.00156 0.00586 17 C 0.00113 -0.00216 0.00015 18 C -0.00113 -0.00216 0.00015 19 C -0.00177 -0.00156 0.00586 20 C -0.00298 0.00123 0.00015 21 C -0.00362 -0.00057 0.00701 22 C -0.00163 0.00464 -0.00165 23 C 0.00028 -0.00176 0.00464 24 C 0.00003 0.00313 -0.00319 25 C -0.00525 0.00717 0.00731 26 C 0.00899 0.00000 0.00522 27 C 0.00406 0.00546 0.00277 28 C 0.00116 0.00322 0.00697 29 C -0.00201 0.00000 -0.01023 30 C -0.00025 0.00000 0.01346 31 C 0.00269 -0.00012 -0.00675 32 C 0.00138 -0.00185 0.00109 33 C 0.00052 0.00000 0.00309 34 C -0.00052 0.00000 0.00309 35 C -0.00138 -0.00185 0.00109 36 C -0.00269 -0.00012 -0.00675 37 C 0.00025 0.00000 0.01346 38 C 0.00201 0.00000 -0.01023 39 C -0.00116 0.00322 0.00697 40 C -0.00406 0.00546 0.00277 41 C -0.00899 0.00000 0.00522 42 C 0.00525 -0.00717 0.00731 43 C 0.00406 -0.00546 0.00277 44 C 0.00116 -0.00322 0.00697 45 C 0.00163 -0.00464 -0.00165 46 C 0.00362 0.00057 0.00701 47 C 0.00269 0.00012 -0.00675 48 C 0.00138 0.00185 0.00109 49 C 0.00113 0.00216 0.00015 50 C -0.00113 0.00216 0.00015 51 C -0.00138 0.00185 0.00109 52 C -0.00269 0.00012 -0.00675 53 C -0.00362 0.00057 0.00701 54 C -0.00163 -0.00464 -0.00165 55 C -0.00116 -0.00322 0.00697 56 C -0.00406 -0.00546 0.00277 57 C -0.00525 -0.00717 0.00731 58 C -0.00003 -0.00313 -0.00319 59 C -0.00028 0.00176 0.00464 60 C 0.00298 -0.00123 0.00015 61 C 0.00177 0.00156 0.00586 62 C -0.00177 0.00156 0.00586 63 C -0.00298 -0.00123 0.00015 64 C 0.00028 0.00176 0.00464 65 C 0.00003 -0.00313 -0.00319 66 H -0.00138 0.00172 -0.00137 67 H 0.00500 -0.00496 0.00104 68 H -0.00262 0.00042 0.00808 69 H 0.00257 -0.00099 0.00792 70 H -0.00257 -0.00099 0.00792 71 H 0.00262 0.00042 0.00808 72 H -0.00500 -0.00496 0.00104 73 H 0.00138 0.00172 -0.00137 74 H 0.00138 -0.00172 -0.00137 75 H -0.00500 0.00496 0.00104 76 H 0.00262 -0.00042 0.00808 77 H -0.00257 0.00099 0.00792 78 H 0.00257 0.00099 0.00792 79 H -0.00262 -0.00042 0.00808 80 H 0.00500 0.00496 0.00104 81 H -0.00138 -0.00172 -0.00137 82 H 0.00251 0.00420 0.00568 83 H 0.00640 0.00000 0.00092 84 H 0.00251 -0.00420 0.00568 85 H -0.00251 -0.00420 0.00568 86 H -0.00640 0.00000 0.00092 87 H -0.00251 0.00420 0.00568 Positions: 0 H 8.4149 9.7118 8.2379 1 C 9.4864 9.7118 8.2832 2 C 10.7126 9.7118 8.2981 3 C 12.0669 9.7118 8.3065 4 C 13.3060 9.7118 8.3058 5 C 14.6508 9.7118 8.3058 6 C 15.8899 9.7118 8.3065 7 C 17.2442 9.7118 8.2981 8 C 18.4704 9.7118 8.2832 9 H 19.5419 9.7118 8.2379 10 C 6.0588 12.1819 5.1561 11 C 6.7527 13.3840 5.1737 12 C 8.1598 13.3992 5.1431 13 C 8.9133 12.2030 5.0938 14 C 10.3747 12.1946 5.0621 15 C 11.1219 13.3955 5.0868 16 C 12.5057 13.3955 5.0725 17 C 13.2513 12.1903 5.0340 18 C 14.7056 12.1903 5.0340 19 C 15.4511 13.3955 5.0725 20 C 16.8349 13.3955 5.0868 21 C 17.5821 12.1946 5.0621 22 C 19.0435 12.2030 5.0938 23 C 19.7970 13.3992 5.1431 24 C 21.2041 13.3840 5.1737 25 C 21.8980 12.1819 5.1561 26 C 6.0794 9.7118 5.1229 27 C 6.7659 10.9429 5.1173 28 C 8.2140 10.9507 5.0801 29 C 8.9336 9.7118 5.0440 30 C 10.3731 9.7118 5.0062 31 C 11.0902 10.9526 5.0147 32 C 12.5357 10.9520 5.0005 33 C 13.2595 9.7118 4.9788 34 C 14.6973 9.7118 4.9788 35 C 15.4211 10.9520 5.0005 36 C 16.8666 10.9526 5.0147 37 C 17.5837 9.7118 5.0062 38 C 19.0233 9.7118 5.0440 39 C 19.7428 10.9507 5.0801 40 C 21.1909 10.9429 5.1173 41 C 21.8775 9.7118 5.1229 42 C 6.0588 7.2418 5.1561 43 C 6.7659 8.4808 5.1173 44 C 8.2140 8.4730 5.0801 45 C 8.9133 7.2207 5.0938 46 C 10.3747 7.2290 5.0621 47 C 11.0902 8.4710 5.0147 48 C 12.5357 8.4717 5.0005 49 C 13.2513 7.2333 5.0340 50 C 14.7056 7.2333 5.0340 51 C 15.4211 8.4717 5.0005 52 C 16.8666 8.4710 5.0147 53 C 17.5821 7.2290 5.0621 54 C 19.0435 7.2207 5.0938 55 C 19.7428 8.4730 5.0801 56 C 21.1909 8.4808 5.1173 57 C 21.8980 7.2418 5.1561 58 C 6.7527 6.0396 5.1737 59 C 8.1598 6.0244 5.1431 60 C 11.1219 6.0281 5.0868 61 C 12.5057 6.0281 5.0725 62 C 15.4511 6.0281 5.0725 63 C 16.8349 6.0281 5.0868 64 C 19.7970 6.0244 5.1431 65 C 21.2041 6.0396 5.1737 66 H 6.2069 14.3318 5.2112 67 H 8.6566 14.3697 5.1596 68 H 10.6150 14.3602 5.1176 69 H 13.0123 14.3602 5.0961 70 H 14.9445 14.3602 5.0961 71 H 17.3418 14.3602 5.1176 72 H 19.3002 14.3697 5.1596 73 H 21.7499 14.3318 5.2112 74 H 21.7499 5.0918 5.2112 75 H 19.3002 5.0540 5.1596 76 H 17.3418 5.0634 5.1176 77 H 14.9445 5.0634 5.0961 78 H 13.0123 5.0634 5.0961 79 H 10.6150 5.0634 5.1176 80 H 8.6566 5.0540 5.1596 81 H 6.2069 5.0918 5.2112 82 H 4.9649 7.2541 5.1814 83 H 4.9843 9.7118 5.1469 84 H 4.9649 12.1695 5.1814 85 H 22.9919 12.1695 5.1814 86 H 22.9725 9.7118 5.1469 87 H 22.9919 7.2541 5.1814 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:12:53 -2.46 -935.156501 2 7 iter: 2 00:13:08 -3.60 -2.87 -935.165206 2 6 iter: 3 00:13:23 -4.34 -3.16 -935.165658 3 3 iter: 4 00:13:38 -4.81 -3.54 -935.165291 2 3 iter: 5 00:13:53 -5.43 -3.89 -935.166295 2 2 iter: 6 00:14:07 -6.03 -4.19 -935.166316 1 2 iter: 7 00:14:22 -6.67 -4.52 -935.165942 2 2 iter: 8 00:14:37 -7.10 -4.88 -935.166008 1 2 iter: 9 00:14:51 -7.65 -5.17 -935.166108 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.661232 Potential: -715.841209 External: +0.000000 XC: -889.020836 Entropy (-ST): -0.000137 Local: +7.034773 ------------------------- Free Energy: -935.166177 Zero Kelvin: -935.166108 Fermi Level: -3.13263 Band Eigenvalues Occupancy 0 -21.91555 2.00000 1 -21.68689 2.00000 2 -21.31560 2.00000 3 -21.08045 2.00000 4 -20.84561 2.00000 5 -20.81742 2.00000 6 -20.49447 2.00000 7 -20.08379 2.00000 8 -20.07237 2.00000 9 -19.76088 2.00000 10 -19.61878 2.00000 11 -19.55826 2.00000 12 -19.24306 2.00000 13 -19.19642 2.00000 14 -19.19286 2.00000 15 -19.07517 2.00000 16 -18.83726 2.00000 17 -18.47341 2.00000 18 -18.36053 2.00000 19 -18.28592 2.00000 20 -18.05351 2.00000 21 -17.91433 2.00000 22 -17.81034 2.00000 23 -17.64810 2.00000 24 -17.51024 2.00000 25 -17.48197 2.00000 26 -17.44472 2.00000 27 -17.39662 2.00000 28 -17.27965 2.00000 29 -16.72026 2.00000 30 -16.64428 2.00000 31 -15.83721 2.00000 32 -15.80485 2.00000 33 -15.80116 2.00000 34 -15.39125 2.00000 35 -15.35277 2.00000 36 -15.15725 2.00000 37 -15.05035 2.00000 38 -15.02445 2.00000 39 -14.90651 2.00000 40 -14.80347 2.00000 41 -14.53090 2.00000 42 -14.33470 2.00000 43 -14.27320 2.00000 44 -14.18360 2.00000 45 -13.63333 2.00000 46 -13.52013 2.00000 47 -13.38753 2.00000 48 -13.37464 2.00000 49 -13.10221 2.00000 50 -12.97353 2.00000 51 -12.87800 2.00000 52 -12.70804 2.00000 53 -12.55142 2.00000 54 -12.33381 2.00000 55 -12.30187 2.00000 56 -12.12670 2.00000 57 -12.04229 2.00000 58 -11.89172 2.00000 59 -11.82578 2.00000 60 -11.71259 2.00000 61 -11.68339 2.00000 62 -11.43853 2.00000 63 -11.15138 2.00000 64 -11.07287 2.00000 65 -11.05924 2.00000 66 -10.98896 2.00000 67 -10.85034 2.00000 68 -10.61063 2.00000 69 -10.57051 2.00000 70 -10.45602 2.00000 71 -10.41330 2.00000 72 -10.30273 2.00000 73 -10.26754 2.00000 74 -10.10527 2.00000 75 -10.09616 2.00000 76 -9.86770 2.00000 77 -9.80061 2.00000 78 -9.75351 2.00000 79 -9.72729 2.00000 80 -9.66649 2.00000 81 -9.50705 2.00000 82 -9.45785 2.00000 83 -9.41263 2.00000 84 -9.36816 2.00000 85 -9.35530 2.00000 86 -9.19381 2.00000 87 -9.15924 2.00000 88 -9.12548 2.00000 89 -9.06963 2.00000 90 -9.02114 2.00000 91 -8.83595 2.00000 92 -8.81011 2.00000 93 -8.79009 2.00000 94 -8.78986 2.00000 95 -8.78190 2.00000 96 -8.72427 2.00000 97 -8.60880 2.00000 98 -8.57112 2.00000 99 -8.53474 2.00000 100 -8.40072 2.00000 101 -8.33833 2.00000 102 -8.11761 2.00000 103 -8.00797 2.00000 104 -8.00510 2.00000 105 -7.93085 2.00000 106 -7.87677 2.00000 107 -7.82289 2.00000 108 -7.81287 2.00000 109 -7.80035 2.00000 110 -7.80015 2.00000 111 -7.74883 2.00000 112 -7.57249 2.00000 113 -7.50789 2.00000 114 -7.31369 2.00000 115 -7.11456 2.00000 116 -7.10761 2.00000 117 -7.03152 2.00000 118 -7.02727 2.00000 119 -7.02357 2.00000 120 -6.73981 2.00000 121 -6.64954 2.00000 122 -6.55520 2.00000 123 -6.53863 2.00000 124 -6.49818 2.00000 125 -6.20195 2.00000 126 -6.19818 2.00000 127 -5.75047 2.00000 128 -5.70884 2.00000 129 -5.62464 2.00000 130 -5.52161 2.00000 131 -5.46147 2.00000 132 -5.45122 2.00000 133 -5.27591 2.00000 134 -5.17261 2.00000 135 -4.98653 2.00000 136 -4.81337 2.00000 137 -4.44059 2.00000 138 -4.34551 2.00000 139 -3.21118 1.99923 140 -3.05407 0.00077 141 -2.13855 0.00000 142 -2.13279 0.00000 143 -1.92639 0.00000 144 -1.81396 0.00000 145 -1.29208 0.00000 146 -1.17041 0.00000 147 -1.10341 0.00000 148 -0.95313 0.00000 149 -0.92435 0.00000 150 -0.63516 0.00000 151 -0.58791 0.00000 152 -0.30264 0.00000 153 -0.28061 0.00000 Dipole Moment: [ 1.16933349e-06 1.47468668e-06 -4.96664538e-02] Forces in eV/Ang: 0 H -0.01250 0.00000 0.00400 1 C 0.01635 0.00000 0.00594 2 C -0.02447 0.00000 0.00753 3 C -0.01686 0.00000 0.01620 4 C 0.02295 0.00000 0.00955 5 C -0.02295 0.00000 0.00955 6 C 0.01686 0.00000 0.01620 7 C 0.02447 0.00000 0.00753 8 C -0.01635 0.00000 0.00594 9 H 0.01250 0.00000 0.00400 10 C -0.00102 0.00666 0.01424 11 C -0.00334 0.00423 -0.00754 12 C -0.00394 0.00039 0.00584 13 C 0.00213 0.00863 0.00339 14 C 0.00173 0.00117 0.00801 15 C 0.00104 0.00162 -0.00517 16 C -0.00005 -0.00352 0.01357 17 C 0.00023 -0.00487 -0.00463 18 C -0.00023 -0.00487 -0.00463 19 C 0.00005 -0.00352 0.01357 20 C -0.00104 0.00162 -0.00517 21 C -0.00173 0.00117 0.00801 22 C -0.00213 0.00863 0.00339 23 C 0.00394 0.00039 0.00584 24 C 0.00334 0.00423 -0.00754 25 C 0.00102 0.00666 0.01424 26 C 0.00693 0.00000 0.01361 27 C 0.00762 0.00709 -0.00507 28 C 0.00797 0.00387 0.00333 29 C 0.00932 0.00000 -0.00889 30 C 0.00625 0.00000 0.00879 31 C 0.00350 0.00065 -0.00427 32 C -0.00015 -0.00288 0.00159 33 C -0.00028 0.00000 0.00334 34 C 0.00028 0.00000 0.00334 35 C 0.00015 -0.00288 0.00159 36 C -0.00350 0.00065 -0.00427 37 C -0.00625 0.00000 0.00879 38 C -0.00932 0.00000 -0.00889 39 C -0.00797 0.00387 0.00333 40 C -0.00762 0.00709 -0.00507 41 C -0.00693 0.00000 0.01361 42 C -0.00102 -0.00666 0.01424 43 C 0.00762 -0.00709 -0.00507 44 C 0.00797 -0.00387 0.00333 45 C 0.00213 -0.00863 0.00339 46 C 0.00173 -0.00117 0.00801 47 C 0.00350 -0.00065 -0.00427 48 C -0.00015 0.00288 0.00159 49 C 0.00023 0.00487 -0.00463 50 C -0.00023 0.00487 -0.00463 51 C 0.00015 0.00288 0.00159 52 C -0.00350 -0.00065 -0.00427 53 C -0.00173 -0.00117 0.00801 54 C -0.00213 -0.00863 0.00339 55 C -0.00797 -0.00387 0.00333 56 C -0.00762 -0.00709 -0.00507 57 C 0.00102 -0.00666 0.01424 58 C -0.00334 -0.00423 -0.00754 59 C -0.00394 -0.00039 0.00584 60 C 0.00104 -0.00162 -0.00517 61 C -0.00005 0.00352 0.01357 62 C 0.00005 0.00352 0.01357 63 C -0.00104 -0.00162 -0.00517 64 C 0.00394 -0.00039 0.00584 65 C 0.00334 -0.00423 -0.00754 66 H 0.00311 0.00114 -0.00015 67 H 0.00740 -0.00432 -0.00051 68 H -0.00295 0.00180 0.00766 69 H 0.00083 -0.00101 0.00601 70 H -0.00083 -0.00101 0.00601 71 H 0.00295 0.00180 0.00766 72 H -0.00740 -0.00432 -0.00051 73 H -0.00311 0.00114 -0.00015 74 H -0.00311 -0.00114 -0.00015 75 H -0.00740 0.00432 -0.00051 76 H 0.00295 -0.00180 0.00766 77 H -0.00083 0.00101 0.00601 78 H 0.00083 0.00101 0.00601 79 H -0.00295 -0.00180 0.00766 80 H 0.00740 0.00432 -0.00051 81 H 0.00311 -0.00114 -0.00015 82 H -0.00516 0.00303 0.00254 83 H -0.00066 0.00000 0.00015 84 H -0.00516 -0.00303 0.00254 85 H 0.00516 -0.00303 0.00254 86 H 0.00066 0.00000 0.00015 87 H 0.00516 0.00303 0.00254 Positions: 0 H 8.4147 9.7118 8.2386 1 C 9.4863 9.7118 8.2834 2 C 10.7125 9.7118 8.2992 3 C 12.0668 9.7118 8.3078 4 C 13.3060 9.7118 8.3070 5 C 14.6508 9.7118 8.3070 6 C 15.8900 9.7118 8.3078 7 C 17.2444 9.7118 8.2992 8 C 18.4705 9.7118 8.2834 9 H 19.5421 9.7118 8.2386 10 C 6.0593 12.1821 5.1565 11 C 6.7530 13.3844 5.1737 12 C 8.1600 13.3995 5.1433 13 C 8.9135 12.2032 5.0937 14 C 10.3749 12.1948 5.0623 15 C 11.1221 13.3957 5.0872 16 C 12.5059 13.3958 5.0727 17 C 13.2513 12.1904 5.0341 18 C 14.7055 12.1904 5.0341 19 C 15.4509 13.3958 5.0727 20 C 16.8347 13.3957 5.0872 21 C 17.5819 12.1948 5.0623 22 C 19.0433 12.2032 5.0937 23 C 19.7968 13.3995 5.1433 24 C 21.2038 13.3844 5.1737 25 C 21.8975 12.1821 5.1565 26 C 6.0797 9.7118 5.1232 27 C 6.7662 10.9431 5.1178 28 C 8.2141 10.9508 5.0807 29 C 8.9335 9.7118 5.0441 30 C 10.3730 9.7118 5.0066 31 C 11.0903 10.9527 5.0145 32 C 12.5357 10.9520 5.0005 33 C 13.2595 9.7118 4.9788 34 C 14.6973 9.7118 4.9788 35 C 15.4211 10.9520 5.0005 36 C 16.8666 10.9527 5.0145 37 C 17.5838 9.7118 5.0066 38 C 19.0233 9.7118 5.0441 39 C 19.7427 10.9508 5.0807 40 C 21.1906 10.9431 5.1178 41 C 21.8771 9.7118 5.1232 42 C 6.0593 7.2415 5.1565 43 C 6.7662 8.4806 5.1178 44 C 8.2141 8.4728 5.0807 45 C 8.9135 7.2204 5.0937 46 C 10.3749 7.2289 5.0623 47 C 11.0903 8.4710 5.0145 48 C 12.5357 8.4716 5.0005 49 C 13.2513 7.2332 5.0341 50 C 14.7055 7.2332 5.0341 51 C 15.4211 8.4716 5.0005 52 C 16.8666 8.4710 5.0145 53 C 17.5819 7.2289 5.0623 54 C 19.0433 7.2204 5.0937 55 C 19.7427 8.4728 5.0807 56 C 21.1906 8.4806 5.1178 57 C 21.8975 7.2415 5.1565 58 C 6.7530 6.0393 5.1737 59 C 8.1600 6.0241 5.1433 60 C 11.1221 6.0279 5.0872 61 C 12.5059 6.0279 5.0727 62 C 15.4509 6.0279 5.0727 63 C 16.8347 6.0279 5.0872 64 C 19.7968 6.0241 5.1433 65 C 21.2038 6.0393 5.1737 66 H 6.2068 14.3320 5.2108 67 H 8.6567 14.3700 5.1599 68 H 10.6150 14.3603 5.1186 69 H 13.0125 14.3604 5.0971 70 H 14.9443 14.3604 5.0971 71 H 17.3418 14.3603 5.1186 72 H 19.3001 14.3700 5.1599 73 H 21.7500 14.3320 5.2108 74 H 21.7500 5.0917 5.2108 75 H 19.3001 5.0537 5.1599 76 H 17.3418 5.0633 5.1186 77 H 14.9443 5.0632 5.0971 78 H 13.0125 5.0632 5.0971 79 H 10.6150 5.0633 5.1186 80 H 8.6567 5.0537 5.1599 81 H 6.2068 5.0917 5.2108 82 H 4.9656 7.2541 5.1823 83 H 4.9848 9.7118 5.1470 84 H 4.9656 12.1695 5.1823 85 H 22.9912 12.1695 5.1823 86 H 22.9720 9.7118 5.1470 87 H 22.9912 7.2541 5.1823 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:15:08 -2.60 -935.159621 3 6 iter: 2 00:15:23 -3.69 -2.92 -935.166584 3 3 iter: 3 00:15:38 -4.36 -3.24 -935.165608 3 4 iter: 4 00:15:52 -4.99 -3.78 -935.166472 2 2 iter: 5 00:16:07 -5.74 -4.03 -935.166481 1 2 iter: 6 00:16:22 -6.20 -4.27 -935.166756 2 2 iter: 7 00:16:37 -6.80 -4.69 -935.166693 1 2 iter: 8 00:16:51 -7.30 -5.02 -935.166862 1 1 iter: 9 00:17:06 -7.82 -5.23 -935.166764 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.598021 Potential: -715.791393 External: +0.000000 XC: -889.007488 Entropy (-ST): -0.000139 Local: +7.034166 ------------------------- Free Energy: -935.166833 Zero Kelvin: -935.166764 Fermi Level: -3.13267 Band Eigenvalues Occupancy 0 -21.91505 2.00000 1 -21.68651 2.00000 2 -21.31547 2.00000 3 -21.08023 2.00000 4 -20.84556 2.00000 5 -20.81711 2.00000 6 -20.49471 2.00000 7 -20.08385 2.00000 8 -20.07186 2.00000 9 -19.76071 2.00000 10 -19.61847 2.00000 11 -19.55822 2.00000 12 -19.24231 2.00000 13 -19.19624 2.00000 14 -19.19306 2.00000 15 -19.07486 2.00000 16 -18.83725 2.00000 17 -18.47307 2.00000 18 -18.35960 2.00000 19 -18.28601 2.00000 20 -18.05360 2.00000 21 -17.91425 2.00000 22 -17.81078 2.00000 23 -17.64856 2.00000 24 -17.51019 2.00000 25 -17.48100 2.00000 26 -17.44508 2.00000 27 -17.39643 2.00000 28 -17.27960 2.00000 29 -16.71960 2.00000 30 -16.64424 2.00000 31 -15.83727 2.00000 32 -15.80489 2.00000 33 -15.80106 2.00000 34 -15.39107 2.00000 35 -15.35254 2.00000 36 -15.15683 2.00000 37 -15.05052 2.00000 38 -15.02451 2.00000 39 -14.90631 2.00000 40 -14.80348 2.00000 41 -14.53035 2.00000 42 -14.33457 2.00000 43 -14.27307 2.00000 44 -14.18369 2.00000 45 -13.63299 2.00000 46 -13.52040 2.00000 47 -13.38785 2.00000 48 -13.37428 2.00000 49 -13.10198 2.00000 50 -12.97386 2.00000 51 -12.87789 2.00000 52 -12.70788 2.00000 53 -12.55126 2.00000 54 -12.33401 2.00000 55 -12.30197 2.00000 56 -12.12643 2.00000 57 -12.04200 2.00000 58 -11.89143 2.00000 59 -11.82513 2.00000 60 -11.71265 2.00000 61 -11.68326 2.00000 62 -11.43858 2.00000 63 -11.15181 2.00000 64 -11.07304 2.00000 65 -11.05901 2.00000 66 -10.98877 2.00000 67 -10.85086 2.00000 68 -10.61091 2.00000 69 -10.57063 2.00000 70 -10.45577 2.00000 71 -10.41291 2.00000 72 -10.30280 2.00000 73 -10.26753 2.00000 74 -10.10456 2.00000 75 -10.09559 2.00000 76 -9.86769 2.00000 77 -9.80023 2.00000 78 -9.75364 2.00000 79 -9.72777 2.00000 80 -9.66595 2.00000 81 -9.50614 2.00000 82 -9.45842 2.00000 83 -9.41235 2.00000 84 -9.36796 2.00000 85 -9.35555 2.00000 86 -9.19367 2.00000 87 -9.16048 2.00000 88 -9.12520 2.00000 89 -9.06971 2.00000 90 -9.02109 2.00000 91 -8.83587 2.00000 92 -8.80979 2.00000 93 -8.78970 2.00000 94 -8.78964 2.00000 95 -8.78267 2.00000 96 -8.72343 2.00000 97 -8.60851 2.00000 98 -8.57094 2.00000 99 -8.53451 2.00000 100 -8.40088 2.00000 101 -8.33870 2.00000 102 -8.11689 2.00000 103 -8.00860 2.00000 104 -8.00455 2.00000 105 -7.93067 2.00000 106 -7.87685 2.00000 107 -7.82259 2.00000 108 -7.81277 2.00000 109 -7.80021 2.00000 110 -7.79928 2.00000 111 -7.74883 2.00000 112 -7.57261 2.00000 113 -7.50855 2.00000 114 -7.31374 2.00000 115 -7.11389 2.00000 116 -7.10694 2.00000 117 -7.03210 2.00000 118 -7.02704 2.00000 119 -7.02373 2.00000 120 -6.73939 2.00000 121 -6.64973 2.00000 122 -6.55531 2.00000 123 -6.53885 2.00000 124 -6.49830 2.00000 125 -6.20165 2.00000 126 -6.19744 2.00000 127 -5.75071 2.00000 128 -5.70891 2.00000 129 -5.62511 2.00000 130 -5.52224 2.00000 131 -5.46180 2.00000 132 -5.45036 2.00000 133 -5.27557 2.00000 134 -5.17251 2.00000 135 -4.98650 2.00000 136 -4.81352 2.00000 137 -4.44007 2.00000 138 -4.34555 2.00000 139 -3.21110 1.99922 140 -3.05423 0.00078 141 -2.13854 0.00000 142 -2.13293 0.00000 143 -1.92628 0.00000 144 -1.81404 0.00000 145 -1.29233 0.00000 146 -1.17038 0.00000 147 -1.10350 0.00000 148 -0.95309 0.00000 149 -0.92418 0.00000 150 -0.63535 0.00000 151 -0.58772 0.00000 152 -0.30249 0.00000 153 -0.28038 0.00000 Dipole Moment: [ 1.16630887e-06 1.47511805e-06 -4.88263039e-02] Forces in eV/Ang: 0 H -0.00957 0.00000 0.00313 1 C 0.00972 0.00000 0.00751 2 C -0.01663 0.00000 0.00893 3 C -0.01444 0.00000 0.01673 4 C 0.01713 0.00000 0.00896 5 C -0.01713 0.00000 0.00896 6 C 0.01444 0.00000 0.01673 7 C 0.01663 0.00000 0.00893 8 C -0.00972 0.00000 0.00751 9 H 0.00957 0.00000 0.00313 10 C -0.00346 0.00344 0.01613 11 C -0.00362 0.00139 -0.00785 12 C -0.00424 0.00197 0.00509 13 C 0.00288 0.00700 0.00834 14 C 0.00048 0.00123 0.00610 15 C -0.00048 0.00120 -0.00534 16 C 0.00000 -0.00479 0.01658 17 C -0.00022 -0.00535 -0.00537 18 C 0.00022 -0.00535 -0.00537 19 C -0.00000 -0.00479 0.01658 20 C 0.00048 0.00120 -0.00534 21 C -0.00048 0.00123 0.00610 22 C -0.00288 0.00700 0.00834 23 C 0.00424 0.00197 0.00509 24 C 0.00362 0.00139 -0.00785 25 C 0.00346 0.00344 0.01613 26 C 0.00745 0.00000 0.01708 27 C 0.00811 0.00499 -0.00582 28 C 0.01206 0.00299 -0.00041 29 C 0.01385 0.00000 -0.00301 30 C 0.01042 0.00000 0.00195 31 C 0.00317 0.00132 0.00100 32 C -0.00083 -0.00327 0.00051 33 C 0.00008 0.00000 0.00410 34 C -0.00008 0.00000 0.00410 35 C 0.00083 -0.00327 0.00051 36 C -0.00317 0.00132 0.00100 37 C -0.01042 0.00000 0.00195 38 C -0.01385 0.00000 -0.00301 39 C -0.01206 0.00299 -0.00041 40 C -0.00811 0.00499 -0.00582 41 C -0.00745 0.00000 0.01708 42 C -0.00346 -0.00344 0.01613 43 C 0.00811 -0.00499 -0.00582 44 C 0.01206 -0.00299 -0.00041 45 C 0.00288 -0.00700 0.00834 46 C 0.00048 -0.00123 0.00610 47 C 0.00317 -0.00132 0.00100 48 C -0.00083 0.00327 0.00051 49 C -0.00022 0.00535 -0.00537 50 C 0.00022 0.00535 -0.00537 51 C 0.00083 0.00327 0.00051 52 C -0.00317 -0.00132 0.00100 53 C -0.00048 -0.00123 0.00610 54 C -0.00288 -0.00700 0.00834 55 C -0.01206 -0.00299 -0.00041 56 C -0.00811 -0.00499 -0.00582 57 C 0.00346 -0.00344 0.01613 58 C -0.00362 -0.00139 -0.00785 59 C -0.00424 -0.00197 0.00509 60 C -0.00048 -0.00120 -0.00534 61 C 0.00000 0.00479 0.01658 62 C -0.00000 0.00479 0.01658 63 C 0.00048 -0.00120 -0.00534 64 C 0.00424 -0.00197 0.00509 65 C 0.00362 -0.00139 -0.00785 66 H 0.00477 0.00194 0.00054 67 H 0.00870 -0.00460 -0.00140 68 H -0.00205 0.00170 0.00669 69 H -0.00038 -0.00254 0.00496 70 H 0.00038 -0.00254 0.00496 71 H 0.00205 0.00170 0.00669 72 H -0.00870 -0.00460 -0.00140 73 H -0.00477 0.00194 0.00054 74 H -0.00477 -0.00194 0.00054 75 H -0.00870 0.00460 -0.00140 76 H 0.00205 -0.00170 0.00669 77 H 0.00038 0.00254 0.00496 78 H -0.00038 0.00254 0.00496 79 H -0.00205 -0.00170 0.00669 80 H 0.00870 0.00460 -0.00140 81 H 0.00477 -0.00194 0.00054 82 H -0.01048 0.00173 0.00079 83 H -0.00365 0.00000 0.00018 84 H -0.01048 -0.00173 0.00079 85 H 0.01048 -0.00173 0.00079 86 H 0.00365 0.00000 0.00018 87 H 0.01048 0.00173 0.00079 Positions: 0 H 8.4140 9.7118 8.2411 1 C 9.4860 9.7118 8.2845 2 C 10.7119 9.7118 8.3033 3 C 12.0664 9.7118 8.3127 4 C 13.3061 9.7118 8.3118 5 C 14.6508 9.7118 8.3118 6 C 15.8904 9.7118 8.3127 7 C 17.2449 9.7118 8.3033 8 C 18.4709 9.7118 8.2845 9 H 19.5428 9.7118 8.2411 10 C 6.0604 12.1828 5.1581 11 C 6.7531 13.3854 5.1739 12 C 8.1601 13.4005 5.1439 13 C 8.9136 12.2041 5.0941 14 C 10.3752 12.1953 5.0629 15 C 11.1225 13.3964 5.0886 16 C 12.5062 13.3964 5.0740 17 C 13.2513 12.1907 5.0342 18 C 14.7055 12.1907 5.0342 19 C 15.4506 13.3964 5.0740 20 C 16.8343 13.3964 5.0886 21 C 17.5816 12.1953 5.0629 22 C 19.0432 12.2041 5.0941 23 C 19.7967 13.4005 5.1439 24 C 21.2037 13.3854 5.1739 25 C 21.8964 12.1828 5.1581 26 C 6.0806 9.7118 5.1249 27 C 6.7669 10.9436 5.1197 28 C 8.2144 10.9515 5.0825 29 C 8.9332 9.7118 5.0448 30 C 10.3727 9.7118 5.0074 31 C 11.0902 10.9529 5.0140 32 C 12.5357 10.9522 5.0005 33 C 13.2595 9.7118 4.9787 34 C 14.6973 9.7118 4.9787 35 C 15.4211 10.9522 5.0005 36 C 16.8667 10.9529 5.0140 37 C 17.5841 9.7118 5.0074 38 C 19.0236 9.7118 5.0448 39 C 19.7424 10.9515 5.0825 40 C 21.1900 10.9436 5.1197 41 C 21.8762 9.7118 5.1249 42 C 6.0604 7.2409 5.1581 43 C 6.7669 8.4801 5.1197 44 C 8.2144 8.4722 5.0825 45 C 8.9136 7.2195 5.0941 46 C 10.3752 7.2283 5.0629 47 C 11.0902 8.4708 5.0140 48 C 12.5357 8.4715 5.0005 49 C 13.2513 7.2330 5.0342 50 C 14.7055 7.2330 5.0342 51 C 15.4211 8.4715 5.0005 52 C 16.8667 8.4708 5.0140 53 C 17.5816 7.2283 5.0629 54 C 19.0432 7.2195 5.0941 55 C 19.7424 8.4722 5.0825 56 C 21.1900 8.4801 5.1197 57 C 21.8964 7.2409 5.1581 58 C 6.7531 6.0383 5.1739 59 C 8.1601 6.0231 5.1439 60 C 11.1225 6.0273 5.0886 61 C 12.5062 6.0273 5.0740 62 C 15.4506 6.0273 5.0740 63 C 16.8343 6.0273 5.0886 64 C 19.7967 6.0231 5.1439 65 C 21.2037 6.0383 5.1739 66 H 6.2057 14.3323 5.2096 67 H 8.6565 14.3711 5.1612 68 H 10.6149 14.3607 5.1223 69 H 13.0130 14.3611 5.1007 70 H 14.9438 14.3611 5.1007 71 H 17.3419 14.3607 5.1223 72 H 19.3003 14.3711 5.1612 73 H 21.7511 14.3323 5.2096 74 H 21.7511 5.0913 5.2096 75 H 19.3003 5.0525 5.1612 76 H 17.3419 5.0629 5.1223 77 H 14.9438 5.0625 5.1007 78 H 13.0130 5.0625 5.1007 79 H 10.6149 5.0629 5.1223 80 H 8.6565 5.0525 5.1612 81 H 6.2057 5.0913 5.2096 82 H 4.9670 7.2542 5.1849 83 H 4.9857 9.7118 5.1481 84 H 4.9670 12.1694 5.1849 85 H 22.9899 12.1694 5.1849 86 H 22.9712 9.7118 5.1481 87 H 22.9899 7.2542 5.1849 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:17:23 -1.50 -935.080814 6 6 iter: 2 00:17:38 -2.57 -2.36 -935.168632 5 5 iter: 3 00:17:53 -3.23 -2.69 -935.162626 5 7 iter: 4 00:18:08 -3.88 -3.16 -935.168187 3 4 iter: 5 00:18:23 -4.58 -3.45 -935.168289 2 3 iter: 6 00:18:38 -5.10 -3.71 -935.168810 2 3 iter: 7 00:18:52 -5.73 -4.16 -935.168950 2 2 iter: 8 00:19:07 -6.25 -4.49 -935.168791 2 2 iter: 9 00:19:22 -6.74 -4.65 -935.168670 1 2 iter: 10 00:19:36 -7.32 -5.02 -935.168859 1 1 iter: 11 00:19:51 -7.79 -5.42 -935.168596 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.121068 Potential: -715.420910 External: +0.000000 XC: -888.900718 Entropy (-ST): -0.000142 Local: +7.032035 ------------------------- Free Energy: -935.168667 Zero Kelvin: -935.168596 Fermi Level: -3.13291 Band Eigenvalues Occupancy 0 -21.91323 2.00000 1 -21.68488 2.00000 2 -21.31438 2.00000 3 -21.07918 2.00000 4 -20.84506 2.00000 5 -20.81575 2.00000 6 -20.49501 2.00000 7 -20.08375 2.00000 8 -20.07010 2.00000 9 -19.75982 2.00000 10 -19.61742 2.00000 11 -19.55784 2.00000 12 -19.23983 2.00000 13 -19.19558 2.00000 14 -19.19315 2.00000 15 -19.07402 2.00000 16 -18.83715 2.00000 17 -18.47210 2.00000 18 -18.35661 2.00000 19 -18.28656 2.00000 20 -18.05356 2.00000 21 -17.91407 2.00000 22 -17.81162 2.00000 23 -17.64940 2.00000 24 -17.50998 2.00000 25 -17.47814 2.00000 26 -17.44591 2.00000 27 -17.39557 2.00000 28 -17.27944 2.00000 29 -16.71794 2.00000 30 -16.64380 2.00000 31 -15.83732 2.00000 32 -15.80487 2.00000 33 -15.80117 2.00000 34 -15.39030 2.00000 35 -15.35139 2.00000 36 -15.15573 2.00000 37 -15.05065 2.00000 38 -15.02450 2.00000 39 -14.90561 2.00000 40 -14.80322 2.00000 41 -14.52868 2.00000 42 -14.33369 2.00000 43 -14.27270 2.00000 44 -14.18409 2.00000 45 -13.63212 2.00000 46 -13.52088 2.00000 47 -13.38850 2.00000 48 -13.37307 2.00000 49 -13.10060 2.00000 50 -12.97484 2.00000 51 -12.87753 2.00000 52 -12.70712 2.00000 53 -12.55054 2.00000 54 -12.33441 2.00000 55 -12.30201 2.00000 56 -12.12555 2.00000 57 -12.04112 2.00000 58 -11.89006 2.00000 59 -11.82288 2.00000 60 -11.71307 2.00000 61 -11.68267 2.00000 62 -11.43865 2.00000 63 -11.15255 2.00000 64 -11.07337 2.00000 65 -11.05825 2.00000 66 -10.98789 2.00000 67 -10.85208 2.00000 68 -10.61151 2.00000 69 -10.57113 2.00000 70 -10.45498 2.00000 71 -10.41169 2.00000 72 -10.30270 2.00000 73 -10.26755 2.00000 74 -10.10261 2.00000 75 -10.09349 2.00000 76 -9.86759 2.00000 77 -9.79873 2.00000 78 -9.75418 2.00000 79 -9.72906 2.00000 80 -9.66431 2.00000 81 -9.50351 2.00000 82 -9.45987 2.00000 83 -9.41182 2.00000 84 -9.36678 2.00000 85 -9.35615 2.00000 86 -9.19296 2.00000 87 -9.16362 2.00000 88 -9.12405 2.00000 89 -9.06959 2.00000 90 -9.02088 2.00000 91 -8.83544 2.00000 92 -8.80871 2.00000 93 -8.78942 2.00000 94 -8.78803 2.00000 95 -8.78460 2.00000 96 -8.72146 2.00000 97 -8.60750 2.00000 98 -8.57038 2.00000 99 -8.53396 2.00000 100 -8.40119 2.00000 101 -8.33965 2.00000 102 -8.11522 2.00000 103 -8.01017 2.00000 104 -8.00278 2.00000 105 -7.93003 2.00000 106 -7.87730 2.00000 107 -7.82188 2.00000 108 -7.81267 2.00000 109 -7.79987 2.00000 110 -7.79708 2.00000 111 -7.74896 2.00000 112 -7.57298 2.00000 113 -7.51036 2.00000 114 -7.31399 2.00000 115 -7.11165 2.00000 116 -7.10510 2.00000 117 -7.03377 2.00000 118 -7.02651 2.00000 119 -7.02392 2.00000 120 -6.73843 2.00000 121 -6.65049 2.00000 122 -6.55574 2.00000 123 -6.53976 2.00000 124 -6.49894 2.00000 125 -6.20097 2.00000 126 -6.19529 2.00000 127 -5.75132 2.00000 128 -5.70951 2.00000 129 -5.62630 2.00000 130 -5.52383 2.00000 131 -5.46261 2.00000 132 -5.44792 2.00000 133 -5.27475 2.00000 134 -5.17214 2.00000 135 -4.98621 2.00000 136 -4.81419 2.00000 137 -4.43896 2.00000 138 -4.34561 2.00000 139 -3.21105 1.99919 140 -3.05477 0.00081 141 -2.13902 0.00000 142 -2.13389 0.00000 143 -1.92638 0.00000 144 -1.81461 0.00000 145 -1.29311 0.00000 146 -1.17060 0.00000 147 -1.10412 0.00000 148 -0.95339 0.00000 149 -0.92412 0.00000 150 -0.63609 0.00000 151 -0.58764 0.00000 152 -0.30214 0.00000 153 -0.28017 0.00000 Dipole Moment: [ 1.16651728e-06 1.48034927e-06 -4.64732396e-02] Forces in eV/Ang: 0 H 0.00134 0.00000 0.00087 1 C -0.01398 0.00000 0.01063 2 C 0.00550 0.00000 0.01313 3 C 0.00285 0.00000 0.01429 4 C -0.01214 0.00000 0.00610 5 C 0.01214 0.00000 0.00610 6 C -0.00285 0.00000 0.01429 7 C -0.00550 0.00000 0.01313 8 C 0.01398 0.00000 0.01063 9 H -0.00134 0.00000 0.00087 10 C -0.01161 -0.00863 0.01555 11 C -0.00349 -0.00406 -0.00480 12 C 0.00047 0.00205 0.00082 13 C 0.00536 -0.00105 0.02011 14 C -0.00047 0.00133 -0.00051 15 C -0.00319 -0.00030 -0.00268 16 C -0.00047 -0.00783 0.01892 17 C -0.00096 -0.00570 -0.00362 18 C 0.00096 -0.00570 -0.00362 19 C 0.00047 -0.00783 0.01892 20 C 0.00319 -0.00030 -0.00268 21 C 0.00047 0.00133 -0.00051 22 C -0.00536 -0.00105 0.02011 23 C -0.00047 0.00205 0.00082 24 C 0.00349 -0.00406 -0.00480 25 C 0.01161 -0.00863 0.01555 26 C 0.00523 0.00000 0.02061 27 C 0.00772 -0.00217 -0.00237 28 C 0.01780 -0.00140 -0.01218 29 C 0.02381 0.00000 0.01146 30 C 0.01759 0.00000 -0.01599 31 C 0.00335 0.00170 0.01579 32 C -0.00053 -0.00206 -0.00433 33 C 0.00052 0.00000 0.00519 34 C -0.00052 0.00000 0.00519 35 C 0.00053 -0.00206 -0.00433 36 C -0.00335 0.00170 0.01579 37 C -0.01759 0.00000 -0.01599 38 C -0.02381 0.00000 0.01146 39 C -0.01780 -0.00140 -0.01218 40 C -0.00772 -0.00217 -0.00237 41 C -0.00523 0.00000 0.02061 42 C -0.01161 0.00863 0.01555 43 C 0.00772 0.00217 -0.00237 44 C 0.01780 0.00140 -0.01218 45 C 0.00536 0.00105 0.02011 46 C -0.00047 -0.00133 -0.00051 47 C 0.00335 -0.00170 0.01579 48 C -0.00053 0.00206 -0.00433 49 C -0.00096 0.00570 -0.00362 50 C 0.00096 0.00570 -0.00362 51 C 0.00053 0.00206 -0.00433 52 C -0.00335 -0.00170 0.01579 53 C 0.00047 -0.00133 -0.00051 54 C -0.00536 0.00105 0.02011 55 C -0.01780 0.00140 -0.01218 56 C -0.00772 0.00217 -0.00237 57 C 0.01161 0.00863 0.01555 58 C -0.00349 0.00406 -0.00480 59 C 0.00047 -0.00205 0.00082 60 C -0.00319 0.00030 -0.00268 61 C -0.00047 0.00783 0.01892 62 C 0.00047 0.00783 0.01892 63 C 0.00319 0.00030 -0.00268 64 C -0.00047 -0.00205 0.00082 65 C 0.00349 0.00406 -0.00480 66 H 0.00878 0.00422 0.00207 67 H 0.01220 -0.00496 -0.00434 68 H 0.00142 0.00167 0.00355 69 H -0.00398 -0.00792 0.00145 70 H 0.00398 -0.00792 0.00145 71 H -0.00142 0.00167 0.00355 72 H -0.01220 -0.00496 -0.00434 73 H -0.00878 0.00422 0.00207 74 H -0.00878 -0.00422 0.00207 75 H -0.01220 0.00496 -0.00434 76 H -0.00142 -0.00167 0.00355 77 H 0.00398 0.00792 0.00145 78 H -0.00398 0.00792 0.00145 79 H 0.00142 -0.00167 0.00355 80 H 0.01220 0.00496 -0.00434 81 H 0.00878 -0.00422 0.00207 82 H -0.02105 -0.00144 -0.00353 83 H -0.00369 0.00000 0.00142 84 H -0.02105 0.00144 -0.00353 85 H 0.02105 0.00144 -0.00353 86 H 0.00369 0.00000 0.00142 87 H 0.02105 -0.00144 -0.00353 Positions: 0 H 8.4137 9.7118 8.2423 1 C 9.4857 9.7118 8.2851 2 C 10.7116 9.7118 8.3055 3 C 12.0663 9.7118 8.3153 4 C 13.3060 9.7118 8.3141 5 C 14.6508 9.7118 8.3141 6 C 15.8906 9.7118 8.3153 7 C 17.2452 9.7118 8.3055 8 C 18.4711 9.7118 8.2851 9 H 19.5432 9.7118 8.2423 10 C 6.0608 12.1829 5.1591 11 C 6.7532 13.3857 5.1739 12 C 8.1602 13.4008 5.1442 13 C 8.9138 12.2045 5.0945 14 C 10.3753 12.1955 5.0632 15 C 11.1226 13.3965 5.0892 16 C 12.5063 13.3964 5.0748 17 C 13.2513 12.1906 5.0343 18 C 14.7055 12.1906 5.0343 19 C 15.4505 13.3964 5.0748 20 C 16.8342 13.3965 5.0892 21 C 17.5815 12.1955 5.0632 22 C 19.0430 12.2045 5.0945 23 C 19.7966 13.4008 5.1442 24 C 21.2036 13.3857 5.1739 25 C 21.8961 12.1829 5.1591 26 C 6.0812 9.7118 5.1261 27 C 6.7673 10.9437 5.1206 28 C 8.2148 10.9517 5.0831 29 C 8.9335 9.7118 5.0452 30 C 10.3728 9.7118 5.0075 31 C 11.0902 10.9529 5.0139 32 C 12.5356 10.9522 5.0004 33 C 13.2595 9.7118 4.9788 34 C 14.6973 9.7118 4.9788 35 C 15.4212 10.9522 5.0004 36 C 16.8666 10.9529 5.0139 37 C 17.5840 9.7118 5.0075 38 C 19.0233 9.7118 5.0452 39 C 19.7420 10.9517 5.0831 40 C 21.1895 10.9437 5.1206 41 C 21.8756 9.7118 5.1261 42 C 6.0608 7.2407 5.1591 43 C 6.7673 8.4799 5.1206 44 C 8.2148 8.4719 5.0831 45 C 8.9138 7.2192 5.0945 46 C 10.3753 7.2282 5.0632 47 C 11.0902 8.4707 5.0139 48 C 12.5356 8.4715 5.0004 49 C 13.2513 7.2330 5.0343 50 C 14.7055 7.2330 5.0343 51 C 15.4212 8.4715 5.0004 52 C 16.8666 8.4707 5.0139 53 C 17.5815 7.2282 5.0632 54 C 19.0430 7.2192 5.0945 55 C 19.7420 8.4719 5.0831 56 C 21.1895 8.4799 5.1206 57 C 21.8961 7.2407 5.1591 58 C 6.7532 6.0379 5.1739 59 C 8.1602 6.0228 5.1442 60 C 11.1226 6.0271 5.0892 61 C 12.5063 6.0272 5.0748 62 C 15.4505 6.0272 5.0748 63 C 16.8342 6.0271 5.0892 64 C 19.7966 6.0228 5.1442 65 C 21.2036 6.0379 5.1739 66 H 6.2054 14.3324 5.2090 67 H 8.6568 14.3713 5.1617 68 H 10.6148 14.3607 5.1240 69 H 13.0133 14.3612 5.1024 70 H 14.9435 14.3612 5.1024 71 H 17.3420 14.3607 5.1240 72 H 19.3001 14.3713 5.1617 73 H 21.7515 14.3324 5.2090 74 H 21.7515 5.0912 5.2090 75 H 19.3001 5.0523 5.1617 76 H 17.3420 5.0629 5.1240 77 H 14.9435 5.0624 5.1024 78 H 13.0133 5.0624 5.1024 79 H 10.6148 5.0629 5.1240 80 H 8.6568 5.0523 5.1617 81 H 6.2054 5.0912 5.2090 82 H 4.9673 7.2544 5.1862 83 H 4.9861 9.7118 5.1486 84 H 4.9673 12.1693 5.1862 85 H 22.9895 12.1693 5.1862 86 H 22.9708 9.7118 5.1486 87 H 22.9895 7.2544 5.1862 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:20:08 -2.09 -935.146172 4 6 iter: 2 00:20:23 -3.17 -2.66 -935.169635 3 3 iter: 3 00:20:37 -3.75 -2.99 -935.166902 3 4 iter: 4 00:20:52 -4.49 -3.58 -935.169438 2 3 iter: 5 00:21:07 -5.29 -3.80 -935.169444 2 2 iter: 6 00:21:22 -5.80 -4.07 -935.169746 2 2 iter: 7 00:21:36 -6.38 -4.46 -935.169637 2 2 iter: 8 00:21:51 -6.90 -4.83 -935.169883 1 1 iter: 9 00:22:05 -7.24 -4.88 -935.169620 1 2 iter: 10 00:22:20 -7.89 -5.19 -935.169613 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +661.976679 Potential: -715.309935 External: +0.000000 XC: -888.867733 Entropy (-ST): -0.000144 Local: +7.031447 ------------------------- Free Energy: -935.169685 Zero Kelvin: -935.169613 Fermi Level: -3.13288 Band Eigenvalues Occupancy 0 -21.91312 2.00000 1 -21.68461 2.00000 2 -21.31393 2.00000 3 -21.07912 2.00000 4 -20.84508 2.00000 5 -20.81532 2.00000 6 -20.49501 2.00000 7 -20.08361 2.00000 8 -20.06966 2.00000 9 -19.75965 2.00000 10 -19.61678 2.00000 11 -19.55784 2.00000 12 -19.23918 2.00000 13 -19.19544 2.00000 14 -19.19286 2.00000 15 -19.07356 2.00000 16 -18.83704 2.00000 17 -18.47192 2.00000 18 -18.35561 2.00000 19 -18.28680 2.00000 20 -18.05369 2.00000 21 -17.91420 2.00000 22 -17.81181 2.00000 23 -17.64927 2.00000 24 -17.50996 2.00000 25 -17.47719 2.00000 26 -17.44608 2.00000 27 -17.39533 2.00000 28 -17.27955 2.00000 29 -16.71742 2.00000 30 -16.64351 2.00000 31 -15.83712 2.00000 32 -15.80457 2.00000 33 -15.80099 2.00000 34 -15.39038 2.00000 35 -15.35119 2.00000 36 -15.15545 2.00000 37 -15.05053 2.00000 38 -15.02443 2.00000 39 -14.90563 2.00000 40 -14.80304 2.00000 41 -14.52782 2.00000 42 -14.33333 2.00000 43 -14.27260 2.00000 44 -14.18409 2.00000 45 -13.63179 2.00000 46 -13.52120 2.00000 47 -13.38838 2.00000 48 -13.37236 2.00000 49 -13.09969 2.00000 50 -12.97543 2.00000 51 -12.87733 2.00000 52 -12.70697 2.00000 53 -12.55055 2.00000 54 -12.33457 2.00000 55 -12.30189 2.00000 56 -12.12536 2.00000 57 -12.04087 2.00000 58 -11.88955 2.00000 59 -11.82200 2.00000 60 -11.71313 2.00000 61 -11.68221 2.00000 62 -11.43888 2.00000 63 -11.15253 2.00000 64 -11.07372 2.00000 65 -11.05797 2.00000 66 -10.98739 2.00000 67 -10.85217 2.00000 68 -10.61146 2.00000 69 -10.57153 2.00000 70 -10.45477 2.00000 71 -10.41111 2.00000 72 -10.30239 2.00000 73 -10.26746 2.00000 74 -10.10206 2.00000 75 -10.09300 2.00000 76 -9.86756 2.00000 77 -9.79838 2.00000 78 -9.75413 2.00000 79 -9.72953 2.00000 80 -9.66371 2.00000 81 -9.50264 2.00000 82 -9.46028 2.00000 83 -9.41187 2.00000 84 -9.36621 2.00000 85 -9.35659 2.00000 86 -9.19261 2.00000 87 -9.16423 2.00000 88 -9.12374 2.00000 89 -9.06952 2.00000 90 -9.02088 2.00000 91 -8.83539 2.00000 92 -8.80833 2.00000 93 -8.78937 2.00000 94 -8.78728 2.00000 95 -8.78502 2.00000 96 -8.72093 2.00000 97 -8.60687 2.00000 98 -8.57002 2.00000 99 -8.53371 2.00000 100 -8.40123 2.00000 101 -8.33986 2.00000 102 -8.11483 2.00000 103 -8.01055 2.00000 104 -8.00215 2.00000 105 -7.92963 2.00000 106 -7.87725 2.00000 107 -7.82177 2.00000 108 -7.81280 2.00000 109 -7.79971 2.00000 110 -7.79634 2.00000 111 -7.74901 2.00000 112 -7.57330 2.00000 113 -7.51069 2.00000 114 -7.31423 2.00000 115 -7.11092 2.00000 116 -7.10446 2.00000 117 -7.03407 2.00000 118 -7.02635 2.00000 119 -7.02375 2.00000 120 -6.73812 2.00000 121 -6.65054 2.00000 122 -6.55583 2.00000 123 -6.54024 2.00000 124 -6.49924 2.00000 125 -6.20081 2.00000 126 -6.19453 2.00000 127 -5.75157 2.00000 128 -5.70992 2.00000 129 -5.62657 2.00000 130 -5.52407 2.00000 131 -5.46277 2.00000 132 -5.44696 2.00000 133 -5.27447 2.00000 134 -5.17196 2.00000 135 -4.98632 2.00000 136 -4.81483 2.00000 137 -4.43856 2.00000 138 -4.34547 2.00000 139 -3.21091 1.99918 140 -3.05484 0.00082 141 -2.13913 0.00000 142 -2.13422 0.00000 143 -1.92629 0.00000 144 -1.81468 0.00000 145 -1.29310 0.00000 146 -1.17066 0.00000 147 -1.10422 0.00000 148 -0.95344 0.00000 149 -0.92425 0.00000 150 -0.63621 0.00000 151 -0.58764 0.00000 152 -0.30187 0.00000 153 -0.27988 0.00000 Dipole Moment: [ 1.16514435e-06 1.48107389e-06 -4.54868678e-02] Forces in eV/Ang: 0 H 0.00544 0.00000 -0.00009 1 C -0.02440 0.00000 0.01115 2 C 0.01643 0.00000 0.01244 3 C 0.00956 0.00000 0.01424 4 C -0.02412 0.00000 0.00751 5 C 0.02412 0.00000 0.00751 6 C -0.00956 0.00000 0.01424 7 C -0.01643 0.00000 0.01244 8 C 0.02440 0.00000 0.01115 9 H -0.00544 0.00000 -0.00009 10 C -0.01179 -0.01108 0.01281 11 C -0.00199 -0.00724 -0.00180 12 C 0.00146 0.00160 -0.00044 13 C 0.00536 -0.00531 0.02042 14 C 0.00112 0.00170 -0.00179 15 C -0.00317 -0.00029 0.00060 16 C -0.00026 -0.00742 0.01633 17 C -0.00033 -0.00339 -0.00146 18 C 0.00033 -0.00339 -0.00146 19 C 0.00026 -0.00742 0.01633 20 C 0.00317 -0.00029 0.00060 21 C -0.00112 0.00170 -0.00179 22 C -0.00536 -0.00531 0.02042 23 C -0.00146 0.00160 -0.00044 24 C 0.00199 -0.00724 -0.00180 25 C 0.01179 -0.01108 0.01281 26 C 0.00411 0.00000 0.01878 27 C 0.00613 -0.00535 0.00138 28 C 0.01447 -0.00357 -0.01366 29 C 0.02229 0.00000 0.01302 30 C 0.01833 0.00000 -0.01698 31 C 0.00370 0.00236 0.01799 32 C 0.00122 -0.00059 -0.00485 33 C 0.00106 0.00000 0.00442 34 C -0.00106 0.00000 0.00442 35 C -0.00122 -0.00059 -0.00485 36 C -0.00370 0.00236 0.01799 37 C -0.01833 0.00000 -0.01698 38 C -0.02229 0.00000 0.01302 39 C -0.01447 -0.00357 -0.01366 40 C -0.00613 -0.00535 0.00138 41 C -0.00411 0.00000 0.01878 42 C -0.01179 0.01108 0.01281 43 C 0.00613 0.00535 0.00138 44 C 0.01447 0.00357 -0.01366 45 C 0.00536 0.00531 0.02042 46 C 0.00112 -0.00170 -0.00179 47 C 0.00370 -0.00236 0.01799 48 C 0.00122 0.00059 -0.00485 49 C -0.00033 0.00339 -0.00146 50 C 0.00033 0.00339 -0.00146 51 C -0.00122 0.00059 -0.00485 52 C -0.00370 -0.00236 0.01799 53 C -0.00112 -0.00170 -0.00179 54 C -0.00536 0.00531 0.02042 55 C -0.01447 0.00357 -0.01366 56 C -0.00613 0.00535 0.00138 57 C 0.01179 0.01108 0.01281 58 C -0.00199 0.00724 -0.00180 59 C 0.00146 -0.00160 -0.00044 60 C -0.00317 0.00029 0.00060 61 C -0.00026 0.00742 0.01633 62 C 0.00026 0.00742 0.01633 63 C 0.00317 0.00029 0.00060 64 C -0.00146 -0.00160 -0.00044 65 C 0.00199 0.00724 -0.00180 66 H 0.00998 0.00553 0.00217 67 H 0.01123 -0.00354 -0.00557 68 H 0.00371 0.00191 0.00280 69 H -0.00569 -0.00986 0.00011 70 H 0.00569 -0.00986 0.00011 71 H -0.00371 0.00191 0.00280 72 H -0.01123 -0.00354 -0.00557 73 H -0.00998 0.00553 0.00217 74 H -0.00998 -0.00553 0.00217 75 H -0.01123 0.00354 -0.00557 76 H -0.00371 -0.00191 0.00280 77 H 0.00569 0.00986 0.00011 78 H -0.00569 0.00986 0.00011 79 H 0.00371 -0.00191 0.00280 80 H 0.01123 0.00354 -0.00557 81 H 0.00998 -0.00553 0.00217 82 H -0.02136 -0.00217 -0.00427 83 H -0.00001 0.00000 0.00303 84 H -0.02136 0.00217 -0.00427 85 H 0.02136 0.00217 -0.00427 86 H 0.00001 0.00000 0.00303 87 H 0.02136 -0.00217 -0.00427 Positions: 0 H 8.4125 9.7118 8.2492 1 C 9.4849 9.7118 8.2894 2 C 10.7104 9.7118 8.3183 3 C 12.0655 9.7118 8.3307 4 C 13.3059 9.7118 8.3279 5 C 14.6510 9.7118 8.3279 6 C 15.8913 9.7118 8.3307 7 C 17.2464 9.7118 8.3183 8 C 18.4719 9.7118 8.2894 9 H 19.5443 9.7118 8.2492 10 C 6.0625 12.1832 5.1649 11 C 6.7535 13.3868 5.1739 12 C 8.1607 13.4022 5.1458 13 C 8.9149 12.2058 5.0972 14 C 10.3762 12.1962 5.0649 15 C 11.1235 13.3971 5.0930 16 C 12.5072 13.3963 5.0800 17 C 13.2514 12.1901 5.0346 18 C 14.7055 12.1901 5.0346 19 C 15.4496 13.3963 5.0800 20 C 16.8333 13.3971 5.0930 21 C 17.5806 12.1962 5.0649 22 C 19.0419 12.2058 5.0972 23 C 19.7962 13.4022 5.1458 24 C 21.2033 13.3868 5.1739 25 C 21.8943 12.1832 5.1649 26 C 6.0844 9.7118 5.1332 27 C 6.7701 10.9444 5.1258 28 C 8.2173 10.9527 5.0868 29 C 8.9354 9.7118 5.0482 30 C 10.3738 9.7118 5.0081 31 C 11.0905 10.9532 5.0139 32 C 12.5355 10.9520 5.0000 33 C 13.2595 9.7118 4.9794 34 C 14.6973 9.7118 4.9794 35 C 15.4213 10.9520 5.0000 36 C 16.8664 10.9532 5.0139 37 C 17.5830 9.7118 5.0081 38 C 19.0214 9.7118 5.0482 39 C 19.7396 10.9527 5.0868 40 C 21.1867 10.9444 5.1258 41 C 21.8724 9.7118 5.1332 42 C 6.0625 7.2404 5.1649 43 C 6.7701 8.4792 5.1258 44 C 8.2173 8.4710 5.0868 45 C 8.9149 7.2178 5.0972 46 C 10.3762 7.2275 5.0649 47 C 11.0905 8.4704 5.0139 48 C 12.5355 8.4717 5.0000 49 C 13.2514 7.2335 5.0346 50 C 14.7055 7.2335 5.0346 51 C 15.4213 8.4717 5.0000 52 C 16.8664 8.4704 5.0139 53 C 17.5806 7.2275 5.0649 54 C 19.0419 7.2178 5.0972 55 C 19.7396 8.4710 5.0868 56 C 21.1867 8.4792 5.1258 57 C 21.8943 7.2404 5.1649 58 C 6.7535 6.0368 5.1739 59 C 8.1607 6.0214 5.1458 60 C 11.1235 6.0265 5.0930 61 C 12.5072 6.0273 5.0800 62 C 15.4496 6.0273 5.0800 63 C 16.8333 6.0265 5.0930 64 C 19.7962 6.0214 5.1458 65 C 21.2033 6.0368 5.1739 66 H 6.2034 14.3325 5.2059 67 H 8.6584 14.3720 5.1644 68 H 10.6148 14.3607 5.1344 69 H 13.0147 14.3609 5.1123 70 H 14.9421 14.3609 5.1123 71 H 17.3421 14.3607 5.1344 72 H 19.2985 14.3720 5.1644 73 H 21.7534 14.3325 5.2059 74 H 21.7534 5.0912 5.2059 75 H 19.2985 5.0516 5.1644 76 H 17.3421 5.0630 5.1344 77 H 14.9421 5.0627 5.1123 78 H 13.0147 5.0627 5.1123 79 H 10.6148 5.0630 5.1344 80 H 8.6584 5.0516 5.1644 81 H 6.2034 5.0912 5.2059 82 H 4.9688 7.2550 5.1931 83 H 4.9887 9.7118 5.1517 84 H 4.9688 12.1686 5.1931 85 H 22.9880 12.1686 5.1931 86 H 22.9681 9.7118 5.1517 87 H 22.9880 7.2550 5.1931 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:22:38 -0.56 -934.387196 11 10 iter: 2 00:22:53 -1.65 -1.90 -935.185299 9 7 iter: 3 00:23:08 -2.21 -2.23 -935.117434 6 8 iter: 4 00:23:23 -3.00 -2.84 -935.171386 3 4 iter: 5 00:23:38 -3.82 -3.07 -935.173200 2 3 iter: 6 00:23:53 -4.42 -3.37 -935.175043 3 3 iter: 7 00:24:08 -5.02 -3.70 -935.174433 2 3 iter: 8 00:24:22 -5.54 -4.11 -935.174563 2 2 iter: 9 00:24:37 -5.91 -4.22 -935.174649 2 2 iter: 10 00:24:52 -6.57 -4.54 -935.174344 2 2 iter: 11 00:25:06 -7.05 -4.86 -935.174105 2 1 iter: 12 00:25:21 -7.49 -5.13 -935.174195 1 1 ------------------------------------ Converged After 12 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +661.668558 Potential: -715.082525 External: +0.000000 XC: -888.790184 Entropy (-ST): -0.000150 Local: +7.030031 ------------------------- Free Energy: -935.174270 Zero Kelvin: -935.174195 Fermi Level: -3.13253 Band Eigenvalues Occupancy 0 -21.91443 2.00000 1 -21.68482 2.00000 2 -21.31306 2.00000 3 -21.08025 2.00000 4 -20.84591 2.00000 5 -20.81463 2.00000 6 -20.49538 2.00000 7 -20.08365 2.00000 8 -20.06902 2.00000 9 -19.75996 2.00000 10 -19.61513 2.00000 11 -19.55839 2.00000 12 -19.23734 2.00000 13 -19.19563 2.00000 14 -19.19165 2.00000 15 -19.07264 2.00000 16 -18.83722 2.00000 17 -18.47177 2.00000 18 -18.35208 2.00000 19 -18.28772 2.00000 20 -18.05523 2.00000 21 -17.91575 2.00000 22 -17.81266 2.00000 23 -17.64802 2.00000 24 -17.51073 2.00000 25 -17.47368 2.00000 26 -17.44720 2.00000 27 -17.39514 2.00000 28 -17.28055 2.00000 29 -16.71569 2.00000 30 -16.64264 2.00000 31 -15.83632 2.00000 32 -15.80314 2.00000 33 -15.80049 2.00000 34 -15.39180 2.00000 35 -15.35147 2.00000 36 -15.15484 2.00000 37 -15.05008 2.00000 38 -15.02455 2.00000 39 -14.90612 2.00000 40 -14.80259 2.00000 41 -14.52594 2.00000 42 -14.33232 2.00000 43 -14.27266 2.00000 44 -14.18429 2.00000 45 -13.63068 2.00000 46 -13.52293 2.00000 47 -13.38751 2.00000 48 -13.37051 2.00000 49 -13.09575 2.00000 50 -12.97792 2.00000 51 -12.87679 2.00000 52 -12.70718 2.00000 53 -12.55178 2.00000 54 -12.33492 2.00000 55 -12.30117 2.00000 56 -12.12620 2.00000 57 -12.04138 2.00000 58 -11.88769 2.00000 59 -11.81838 2.00000 60 -11.71377 2.00000 61 -11.68011 2.00000 62 -11.44023 2.00000 63 -11.15256 2.00000 64 -11.07603 2.00000 65 -11.05674 2.00000 66 -10.98578 2.00000 67 -10.85157 2.00000 68 -10.61083 2.00000 69 -10.57373 2.00000 70 -10.45426 2.00000 71 -10.40814 2.00000 72 -10.30115 2.00000 73 -10.26716 2.00000 74 -10.10044 2.00000 75 -10.09183 2.00000 76 -9.86815 2.00000 77 -9.79780 2.00000 78 -9.75402 2.00000 79 -9.73220 2.00000 80 -9.66114 2.00000 81 -9.49938 2.00000 82 -9.46217 2.00000 83 -9.41258 2.00000 84 -9.36465 2.00000 85 -9.35867 2.00000 86 -9.19058 2.00000 87 -9.16627 2.00000 88 -9.12315 2.00000 89 -9.06932 2.00000 90 -9.02097 2.00000 91 -8.83554 2.00000 92 -8.80678 2.00000 93 -8.78905 2.00000 94 -8.78701 2.00000 95 -8.78421 2.00000 96 -8.71878 2.00000 97 -8.60515 2.00000 98 -8.56997 2.00000 99 -8.53214 2.00000 100 -8.40191 2.00000 101 -8.34012 2.00000 102 -8.11389 2.00000 103 -8.01212 2.00000 104 -7.99996 2.00000 105 -7.92804 2.00000 106 -7.87696 2.00000 107 -7.82170 2.00000 108 -7.81367 2.00000 109 -7.79989 2.00000 110 -7.79375 2.00000 111 -7.75030 2.00000 112 -7.57587 2.00000 113 -7.51136 2.00000 114 -7.31619 2.00000 115 -7.10851 2.00000 116 -7.10168 2.00000 117 -7.03523 2.00000 118 -7.02591 2.00000 119 -7.02288 2.00000 120 -6.73681 2.00000 121 -6.65107 2.00000 122 -6.55655 2.00000 123 -6.54218 2.00000 124 -6.50047 2.00000 125 -6.20032 2.00000 126 -6.19173 2.00000 127 -5.75313 2.00000 128 -5.71274 2.00000 129 -5.62773 2.00000 130 -5.52482 2.00000 131 -5.46354 2.00000 132 -5.44280 2.00000 133 -5.27346 2.00000 134 -5.17134 2.00000 135 -4.98774 2.00000 136 -4.81919 2.00000 137 -4.43712 2.00000 138 -4.34485 2.00000 139 -3.21009 1.99914 140 -3.05498 0.00086 141 -2.13963 0.00000 142 -2.13568 0.00000 143 -1.92573 0.00000 144 -1.81498 0.00000 145 -1.29262 0.00000 146 -1.17095 0.00000 147 -1.10465 0.00000 148 -0.95356 0.00000 149 -0.92469 0.00000 150 -0.63635 0.00000 151 -0.58747 0.00000 152 -0.30036 0.00000 153 -0.27809 0.00000 Dipole Moment: [ 1.16172615e-06 1.48622520e-06 -4.07859507e-02] Forces in eV/Ang: 0 H 0.01274 0.00000 -0.00579 1 C -0.04445 0.00000 0.01602 2 C 0.03773 0.00000 -0.02035 3 C 0.03362 0.00000 -0.01682 4 C -0.06427 0.00000 0.01414 5 C 0.06427 0.00000 0.01414 6 C -0.03362 0.00000 -0.01682 7 C -0.03773 0.00000 -0.02035 8 C 0.04445 0.00000 0.01602 9 H -0.01274 0.00000 -0.00579 10 C -0.01595 -0.01723 -0.00307 11 C 0.00259 -0.01489 0.01577 12 C 0.00990 -0.00374 -0.00436 13 C 0.00086 -0.01803 0.01239 14 C 0.00424 0.00140 -0.00073 15 C -0.00211 0.00112 0.01693 16 C 0.00040 -0.00582 0.00005 17 C 0.00251 0.00867 0.01147 18 C -0.00251 0.00867 0.01147 19 C -0.00040 -0.00582 0.00005 20 C 0.00211 0.00112 0.01693 21 C -0.00424 0.00140 -0.00073 22 C -0.00086 -0.01803 0.01239 23 C -0.00990 -0.00374 -0.00436 24 C -0.00259 -0.01489 0.01577 25 C 0.01595 -0.01723 -0.00307 26 C -0.00851 0.00000 0.00438 27 C -0.00829 -0.01561 0.01863 28 C -0.00371 -0.01528 -0.01591 29 C 0.00740 0.00000 0.01187 30 C 0.01456 0.00000 -0.01161 31 C 0.00843 0.00463 0.01936 32 C 0.01062 0.00741 -0.00299 33 C 0.00274 0.00000 -0.00440 34 C -0.00274 0.00000 -0.00440 35 C -0.01062 0.00741 -0.00299 36 C -0.00843 0.00463 0.01936 37 C -0.01456 0.00000 -0.01161 38 C -0.00740 0.00000 0.01187 39 C 0.00371 -0.01528 -0.01591 40 C 0.00829 -0.01561 0.01863 41 C 0.00851 0.00000 0.00438 42 C -0.01595 0.01723 -0.00307 43 C -0.00829 0.01561 0.01863 44 C -0.00371 0.01528 -0.01591 45 C 0.00086 0.01803 0.01239 46 C 0.00424 -0.00140 -0.00073 47 C 0.00843 -0.00463 0.01936 48 C 0.01062 -0.00741 -0.00299 49 C 0.00251 -0.00867 0.01147 50 C -0.00251 -0.00867 0.01147 51 C -0.01062 -0.00741 -0.00299 52 C -0.00843 -0.00463 0.01936 53 C -0.00424 -0.00140 -0.00073 54 C -0.00086 0.01803 0.01239 55 C 0.00371 0.01528 -0.01591 56 C 0.00829 0.01561 0.01863 57 C 0.01595 0.01723 -0.00307 58 C 0.00259 0.01489 0.01577 59 C 0.00990 0.00374 -0.00436 60 C -0.00211 -0.00112 0.01693 61 C 0.00040 0.00582 0.00005 62 C -0.00040 0.00582 0.00005 63 C 0.00211 -0.00112 0.01693 64 C -0.00990 0.00374 -0.00436 65 C -0.00259 0.01489 0.01577 66 H 0.01936 0.00693 0.00268 67 H 0.00458 0.00403 -0.01269 68 H 0.01463 0.00573 -0.00171 69 H -0.01092 -0.01620 -0.00715 70 H 0.01092 -0.01620 -0.00715 71 H -0.01463 0.00573 -0.00171 72 H -0.00458 0.00403 -0.01269 73 H -0.01936 0.00693 0.00268 74 H -0.01936 -0.00693 0.00268 75 H -0.00458 -0.00403 -0.01269 76 H -0.01463 -0.00573 -0.00171 77 H 0.01092 0.01620 -0.00715 78 H -0.01092 0.01620 -0.00715 79 H 0.01463 -0.00573 -0.00171 80 H 0.00458 -0.00403 -0.01269 81 H 0.01936 -0.00693 0.00268 82 H -0.01238 0.00007 -0.00500 83 H 0.01412 0.00000 0.01269 84 H -0.01238 -0.00007 -0.00500 85 H 0.01238 -0.00007 -0.00500 86 H -0.01412 0.00000 0.01269 87 H 0.01238 0.00007 -0.00500 Positions: 0 H 8.4130 9.7118 8.2460 1 C 9.4851 9.7118 8.2878 2 C 10.7108 9.7118 8.3126 3 C 12.0658 9.7118 8.3242 4 C 13.3058 9.7118 8.3219 5 C 14.6510 9.7118 8.3219 6 C 15.8910 9.7118 8.3242 7 C 17.2460 9.7118 8.3126 8 C 18.4717 9.7118 8.2878 9 H 19.5438 9.7118 8.2460 10 C 6.0616 12.1828 5.1628 11 C 6.7536 13.3860 5.1738 12 C 8.1608 13.4012 5.1451 13 C 8.9148 12.2049 5.0965 14 C 10.3761 12.1957 5.0643 15 C 11.1232 13.3967 5.0913 16 C 12.5069 13.3958 5.0783 17 C 13.2514 12.1900 5.0345 18 C 14.7054 12.1900 5.0345 19 C 15.4499 13.3958 5.0783 20 C 16.8336 13.3967 5.0913 21 C 17.5807 12.1957 5.0643 22 C 19.0420 12.2049 5.0965 23 C 19.7960 13.4012 5.1451 24 C 21.2033 13.3860 5.1738 25 C 21.8952 12.1828 5.1628 26 C 6.0835 9.7118 5.1306 27 C 6.7694 10.9440 5.1235 28 C 8.2169 10.9520 5.0847 29 C 8.9354 9.7118 5.0469 30 C 10.3741 9.7118 5.0076 31 C 11.0907 10.9530 5.0144 32 C 12.5357 10.9519 5.0003 33 C 13.2596 9.7118 4.9795 34 C 14.6973 9.7118 4.9795 35 C 15.4211 10.9519 5.0003 36 C 16.8661 10.9530 5.0144 37 C 17.5827 9.7118 5.0076 38 C 19.0214 9.7118 5.0469 39 C 19.7400 10.9520 5.0847 40 C 21.1874 10.9440 5.1235 41 C 21.8733 9.7118 5.1306 42 C 6.0616 7.2409 5.1628 43 C 6.7694 8.4796 5.1235 44 C 8.2169 8.4716 5.0847 45 C 8.9148 7.2187 5.0965 46 C 10.3761 7.2279 5.0643 47 C 11.0907 8.4706 5.0144 48 C 12.5357 8.4717 5.0003 49 C 13.2514 7.2336 5.0345 50 C 14.7054 7.2336 5.0345 51 C 15.4211 8.4717 5.0003 52 C 16.8661 8.4706 5.0144 53 C 17.5807 7.2279 5.0643 54 C 19.0420 7.2187 5.0965 55 C 19.7400 8.4716 5.0847 56 C 21.1874 8.4796 5.1235 57 C 21.8952 7.2409 5.1628 58 C 6.7536 6.0376 5.1738 59 C 8.1608 6.0224 5.1451 60 C 11.1232 6.0270 5.0913 61 C 12.5069 6.0278 5.0783 62 C 15.4499 6.0278 5.0783 63 C 16.8336 6.0270 5.0913 64 C 19.7960 6.0224 5.1451 65 C 21.2033 6.0376 5.1738 66 H 6.2051 14.3325 5.2075 67 H 8.6587 14.3709 5.1628 68 H 10.6150 14.3606 5.1297 69 H 13.0142 14.3604 5.1078 70 H 14.9427 14.3604 5.1078 71 H 17.3418 14.3606 5.1297 72 H 19.2981 14.3709 5.1628 73 H 21.7518 14.3325 5.2075 74 H 21.7518 5.0912 5.2075 75 H 19.2981 5.0527 5.1628 76 H 17.3418 5.0631 5.1297 77 H 14.9427 5.0633 5.1078 78 H 13.0142 5.0633 5.1078 79 H 10.6150 5.0631 5.1297 80 H 8.6587 5.0527 5.1628 81 H 6.2051 5.0912 5.2075 82 H 4.9678 7.2548 5.1899 83 H 4.9881 9.7118 5.1501 84 H 4.9678 12.1688 5.1899 85 H 22.9890 12.1688 5.1899 86 H 22.9687 9.7118 5.1501 87 H 22.9890 7.2548 5.1899 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:25:38 -1.30 -935.034479 6 6 iter: 2 00:25:53 -2.37 -2.27 -935.174720 5 6 iter: 3 00:26:08 -2.98 -2.59 -935.167709 5 8 iter: 4 00:26:23 -3.68 -3.06 -935.171771 3 5 iter: 5 00:26:38 -4.39 -3.36 -935.172638 2 3 iter: 6 00:26:53 -4.94 -3.64 -935.172545 2 3 iter: 7 00:27:08 -5.57 -4.06 -935.172446 2 2 iter: 8 00:27:22 -6.10 -4.40 -935.172635 2 2 iter: 9 00:27:37 -6.68 -4.71 -935.172788 1 2 iter: 10 00:27:51 -7.27 -4.97 -935.172784 1 1 iter: 11 00:28:06 -7.68 -5.36 -935.172896 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.141648 Potential: -715.446724 External: +0.000000 XC: -888.899277 Entropy (-ST): -0.000146 Local: +7.031529 ------------------------- Free Energy: -935.172970 Zero Kelvin: -935.172896 Fermi Level: -3.13228 Band Eigenvalues Occupancy 0 -21.91580 2.00000 1 -21.68588 2.00000 2 -21.31406 2.00000 3 -21.08126 2.00000 4 -20.84615 2.00000 5 -20.81568 2.00000 6 -20.49517 2.00000 7 -20.08377 2.00000 8 -20.07024 2.00000 9 -19.76092 2.00000 10 -19.61566 2.00000 11 -19.55865 2.00000 12 -19.23933 2.00000 13 -19.19611 2.00000 14 -19.19195 2.00000 15 -19.07319 2.00000 16 -18.83737 2.00000 17 -18.47247 2.00000 18 -18.35474 2.00000 19 -18.28693 2.00000 20 -18.05542 2.00000 21 -17.91575 2.00000 22 -17.81198 2.00000 23 -17.64748 2.00000 24 -17.51090 2.00000 25 -17.47603 2.00000 26 -17.44657 2.00000 27 -17.39579 2.00000 28 -17.28054 2.00000 29 -16.71706 2.00000 30 -16.64345 2.00000 31 -15.83639 2.00000 32 -15.80323 2.00000 33 -15.79994 2.00000 34 -15.39236 2.00000 35 -15.35230 2.00000 36 -15.15585 2.00000 37 -15.05015 2.00000 38 -15.02472 2.00000 39 -14.90654 2.00000 40 -14.80299 2.00000 41 -14.52716 2.00000 42 -14.33289 2.00000 43 -14.27289 2.00000 44 -14.18393 2.00000 45 -13.63138 2.00000 46 -13.52261 2.00000 47 -13.38743 2.00000 48 -13.37106 2.00000 49 -13.09730 2.00000 50 -12.97682 2.00000 51 -12.87755 2.00000 52 -12.70796 2.00000 53 -12.55221 2.00000 54 -12.33468 2.00000 55 -12.30122 2.00000 56 -12.12651 2.00000 57 -12.04171 2.00000 58 -11.88907 2.00000 59 -11.82055 2.00000 60 -11.71309 2.00000 61 -11.68091 2.00000 62 -11.44031 2.00000 63 -11.15239 2.00000 64 -11.07550 2.00000 65 -11.05774 2.00000 66 -10.98662 2.00000 67 -10.85094 2.00000 68 -10.61053 2.00000 69 -10.57287 2.00000 70 -10.45484 2.00000 71 -10.40939 2.00000 72 -10.30167 2.00000 73 -10.26731 2.00000 74 -10.10215 2.00000 75 -10.09377 2.00000 76 -9.86813 2.00000 77 -9.79891 2.00000 78 -9.75348 2.00000 79 -9.73099 2.00000 80 -9.66286 2.00000 81 -9.50164 2.00000 82 -9.46100 2.00000 83 -9.41286 2.00000 84 -9.36570 2.00000 85 -9.35804 2.00000 86 -9.19118 2.00000 87 -9.16389 2.00000 88 -9.12437 2.00000 89 -9.06974 2.00000 90 -9.02087 2.00000 91 -8.83584 2.00000 92 -8.80787 2.00000 93 -8.78919 2.00000 94 -8.78571 2.00000 95 -8.78555 2.00000 96 -8.72060 2.00000 97 -8.60569 2.00000 98 -8.56994 2.00000 99 -8.53283 2.00000 100 -8.40161 2.00000 101 -8.33928 2.00000 102 -8.11544 2.00000 103 -8.01097 2.00000 104 -8.00143 2.00000 105 -7.92869 2.00000 106 -7.87678 2.00000 107 -7.82212 2.00000 108 -7.81358 2.00000 109 -7.80005 2.00000 110 -7.79553 2.00000 111 -7.74990 2.00000 112 -7.57534 2.00000 113 -7.51010 2.00000 114 -7.31558 2.00000 115 -7.11060 2.00000 116 -7.10289 2.00000 117 -7.03384 2.00000 118 -7.02632 2.00000 119 -7.02303 2.00000 120 -6.73739 2.00000 121 -6.65054 2.00000 122 -6.55617 2.00000 123 -6.54104 2.00000 124 -6.49963 2.00000 125 -6.20084 2.00000 126 -6.19357 2.00000 127 -5.75263 2.00000 128 -5.71178 2.00000 129 -5.62670 2.00000 130 -5.52350 2.00000 131 -5.46291 2.00000 132 -5.44501 2.00000 133 -5.27418 2.00000 134 -5.17171 2.00000 135 -4.98789 2.00000 136 -4.81801 2.00000 137 -4.43801 2.00000 138 -4.34502 2.00000 139 -3.21010 1.99917 140 -3.05445 0.00083 141 -2.13881 0.00000 142 -2.13443 0.00000 143 -1.92559 0.00000 144 -1.81444 0.00000 145 -1.29200 0.00000 146 -1.17068 0.00000 147 -1.10389 0.00000 148 -0.95324 0.00000 149 -0.92460 0.00000 150 -0.63575 0.00000 151 -0.58746 0.00000 152 -0.30057 0.00000 153 -0.27832 0.00000 Dipole Moment: [ 1.16293289e-06 1.48201457e-06 -4.39352332e-02] Forces in eV/Ang: 0 H 0.00615 0.00000 -0.00312 1 C -0.02803 0.00000 0.01123 2 C 0.02235 0.00000 -0.00216 3 C 0.01363 0.00000 0.01172 4 C -0.02548 0.00000 0.01172 5 C 0.02548 0.00000 0.01172 6 C -0.01363 0.00000 0.01172 7 C -0.02235 0.00000 -0.00216 8 C 0.02803 0.00000 0.01123 9 H -0.00615 0.00000 -0.00312 10 C -0.00421 -0.00995 -0.00101 11 C 0.00284 -0.00969 0.01095 12 C 0.00392 -0.00329 -0.00163 13 C -0.00015 -0.01155 0.00545 14 C 0.00342 0.00182 0.00238 15 C -0.00020 0.00047 0.01277 16 C -0.00156 -0.00189 0.00058 17 C 0.00226 0.00547 0.00774 18 C -0.00226 0.00547 0.00774 19 C 0.00156 -0.00189 0.00058 20 C 0.00020 0.00047 0.01277 21 C -0.00342 0.00182 0.00238 22 C 0.00015 -0.01155 0.00545 23 C -0.00392 -0.00329 -0.00163 24 C -0.00284 -0.00969 0.01095 25 C 0.00421 -0.00995 -0.00101 26 C -0.00278 0.00000 0.00438 27 C -0.00481 -0.00948 0.01313 28 C -0.00534 -0.00551 -0.00534 29 C 0.00295 0.00000 0.00440 30 C 0.00966 0.00000 -0.00280 31 C 0.00555 0.00268 0.01011 32 C 0.00730 0.00462 0.00042 33 C 0.00197 0.00000 -0.00358 34 C -0.00197 0.00000 -0.00358 35 C -0.00730 0.00462 0.00042 36 C -0.00555 0.00268 0.01011 37 C -0.00966 0.00000 -0.00280 38 C -0.00295 0.00000 0.00440 39 C 0.00534 -0.00551 -0.00534 40 C 0.00481 -0.00948 0.01313 41 C 0.00278 0.00000 0.00438 42 C -0.00421 0.00995 -0.00101 43 C -0.00481 0.00948 0.01313 44 C -0.00534 0.00551 -0.00534 45 C -0.00015 0.01155 0.00545 46 C 0.00342 -0.00182 0.00238 47 C 0.00555 -0.00268 0.01011 48 C 0.00730 -0.00462 0.00042 49 C 0.00226 -0.00547 0.00774 50 C -0.00226 -0.00547 0.00774 51 C -0.00730 -0.00462 0.00042 52 C -0.00555 -0.00268 0.01011 53 C -0.00342 -0.00182 0.00238 54 C 0.00015 0.01155 0.00545 55 C 0.00534 0.00551 -0.00534 56 C 0.00481 0.00948 0.01313 57 C 0.00421 0.00995 -0.00101 58 C 0.00284 0.00969 0.01095 59 C 0.00392 0.00329 -0.00163 60 C -0.00020 -0.00047 0.01277 61 C -0.00156 0.00189 0.00058 62 C 0.00156 0.00189 0.00058 63 C 0.00020 -0.00047 0.01277 64 C -0.00392 0.00329 -0.00163 65 C -0.00284 0.00969 0.01095 66 H 0.01394 0.00464 0.00109 67 H 0.00156 0.00331 -0.00878 68 H 0.01015 0.00442 0.00124 69 H -0.00597 -0.00776 -0.00187 70 H 0.00597 -0.00776 -0.00187 71 H -0.01015 0.00442 0.00124 72 H -0.00156 0.00331 -0.00878 73 H -0.01394 0.00464 0.00109 74 H -0.01394 -0.00464 0.00109 75 H -0.00156 -0.00331 -0.00878 76 H -0.01015 -0.00442 0.00124 77 H 0.00597 0.00776 -0.00187 78 H -0.00597 0.00776 -0.00187 79 H 0.01015 -0.00442 0.00124 80 H 0.00156 -0.00331 -0.00878 81 H 0.01394 -0.00464 0.00109 82 H -0.00788 0.00072 -0.00338 83 H 0.00754 0.00000 0.01106 84 H -0.00788 -0.00072 -0.00338 85 H 0.00788 -0.00072 -0.00338 86 H -0.00754 0.00000 0.01106 87 H 0.00788 0.00072 -0.00338 Positions: 0 H 8.4132 9.7118 8.2466 1 C 9.4852 9.7118 8.2887 2 C 10.7109 9.7118 8.3138 3 C 12.0658 9.7118 8.3260 4 C 13.3057 9.7118 8.3236 5 C 14.6511 9.7118 8.3236 6 C 15.8910 9.7118 8.3260 7 C 17.2459 9.7118 8.3138 8 C 18.4717 9.7118 8.2887 9 H 19.5436 9.7118 8.2466 10 C 6.0614 12.1825 5.1634 11 C 6.7534 13.3857 5.1739 12 C 8.1608 13.4010 5.1453 13 C 8.9149 12.2047 5.0970 14 C 10.3762 12.1956 5.0645 15 C 11.1233 13.3965 5.0919 16 C 12.5069 13.3956 5.0789 17 C 13.2514 12.1899 5.0347 18 C 14.7054 12.1899 5.0347 19 C 15.4499 13.3956 5.0789 20 C 16.8335 13.3965 5.0919 21 C 17.5807 12.1956 5.0645 22 C 19.0419 12.2047 5.0970 23 C 19.7961 13.4010 5.1453 24 C 21.2034 13.3857 5.1739 25 C 21.8954 12.1825 5.1634 26 C 6.0838 9.7118 5.1317 27 C 6.7696 10.9439 5.1243 28 C 8.2170 10.9519 5.0850 29 C 8.9358 9.7118 5.0473 30 C 10.3744 9.7118 5.0075 31 C 11.0909 10.9530 5.0146 32 C 12.5358 10.9519 5.0002 33 C 13.2596 9.7118 4.9795 34 C 14.6972 9.7118 4.9795 35 C 15.4210 10.9519 5.0002 36 C 16.8660 10.9530 5.0146 37 C 17.5824 9.7118 5.0075 38 C 19.0211 9.7118 5.0473 39 C 19.7398 10.9519 5.0850 40 C 21.1873 10.9439 5.1243 41 C 21.8730 9.7118 5.1317 42 C 6.0614 7.2412 5.1634 43 C 6.7696 8.4798 5.1243 44 C 8.2170 8.4718 5.0850 45 C 8.9149 7.2189 5.0970 46 C 10.3762 7.2280 5.0645 47 C 11.0909 8.4706 5.0146 48 C 12.5358 8.4717 5.0002 49 C 13.2514 7.2337 5.0347 50 C 14.7054 7.2337 5.0347 51 C 15.4210 8.4717 5.0002 52 C 16.8660 8.4706 5.0146 53 C 17.5807 7.2280 5.0645 54 C 19.0419 7.2189 5.0970 55 C 19.7398 8.4718 5.0850 56 C 21.1873 8.4798 5.1243 57 C 21.8954 7.2412 5.1634 58 C 6.7534 6.0379 5.1739 59 C 8.1608 6.0227 5.1453 60 C 11.1233 6.0271 5.0919 61 C 12.5069 6.0281 5.0789 62 C 15.4499 6.0281 5.0789 63 C 16.8335 6.0271 5.0919 64 C 19.7961 6.0227 5.1453 65 C 21.2034 6.0379 5.1739 66 H 6.2050 14.3323 5.2073 67 H 8.6588 14.3707 5.1629 68 H 10.6152 14.3605 5.1309 69 H 13.0141 14.3599 5.1088 70 H 14.9427 14.3599 5.1088 71 H 17.3416 14.3605 5.1309 72 H 19.2980 14.3707 5.1629 73 H 21.7518 14.3323 5.2073 74 H 21.7518 5.0913 5.2073 75 H 19.2980 5.0530 5.1629 76 H 17.3416 5.0632 5.1309 77 H 14.9427 5.0637 5.1088 78 H 13.0141 5.0637 5.1088 79 H 10.6152 5.0632 5.1309 80 H 8.6588 5.0530 5.1629 81 H 6.2050 5.0913 5.2073 82 H 4.9674 7.2549 5.1905 83 H 4.9885 9.7118 5.1508 84 H 4.9674 12.1688 5.1905 85 H 22.9894 12.1688 5.1905 86 H 22.9683 9.7118 5.1508 87 H 22.9894 7.2549 5.1905 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:28:23 -2.39 -935.161957 2 5 iter: 2 00:28:37 -3.48 -2.80 -935.172965 2 3 iter: 3 00:28:52 -4.00 -3.13 -935.171795 2 3 iter: 4 00:29:07 -4.77 -3.75 -935.174230 2 2 iter: 5 00:29:22 -5.59 -4.02 -935.174061 1 2 iter: 6 00:29:36 -6.29 -4.35 -935.173832 1 2 iter: 7 00:29:51 -6.84 -4.76 -935.173860 1 2 iter: 8 00:30:05 -7.47 -5.12 -935.173813 1 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.328007 Potential: -715.594554 External: +0.000000 XC: -888.939320 Entropy (-ST): -0.000145 Local: +7.032126 ------------------------- Free Energy: -935.173886 Zero Kelvin: -935.173813 Fermi Level: -3.13205 Band Eigenvalues Occupancy 0 -21.91668 2.00000 1 -21.68641 2.00000 2 -21.31471 2.00000 3 -21.08202 2.00000 4 -20.84633 2.00000 5 -20.81637 2.00000 6 -20.49533 2.00000 7 -20.08406 2.00000 8 -20.07091 2.00000 9 -19.76142 2.00000 10 -19.61619 2.00000 11 -19.55872 2.00000 12 -19.24014 2.00000 13 -19.19647 2.00000 14 -19.19199 2.00000 15 -19.07361 2.00000 16 -18.83762 2.00000 17 -18.47284 2.00000 18 -18.35558 2.00000 19 -18.28669 2.00000 20 -18.05585 2.00000 21 -17.91611 2.00000 22 -17.81172 2.00000 23 -17.64705 2.00000 24 -17.51130 2.00000 25 -17.47670 2.00000 26 -17.44655 2.00000 27 -17.39635 2.00000 28 -17.28073 2.00000 29 -16.71766 2.00000 30 -16.64381 2.00000 31 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-5.75271 2.00000 128 -5.71214 2.00000 129 -5.62642 2.00000 130 -5.52303 2.00000 131 -5.46273 2.00000 132 -5.44525 2.00000 133 -5.27449 2.00000 134 -5.17171 2.00000 135 -4.98849 2.00000 136 -4.81888 2.00000 137 -4.43840 2.00000 138 -4.34501 2.00000 139 -3.20996 1.99917 140 -3.05415 0.00083 141 -2.13854 0.00000 142 -2.13421 0.00000 143 -1.92545 0.00000 144 -1.81423 0.00000 145 -1.29166 0.00000 146 -1.17061 0.00000 147 -1.10377 0.00000 148 -0.95301 0.00000 149 -0.92455 0.00000 150 -0.63550 0.00000 151 -0.58746 0.00000 152 -0.30029 0.00000 153 -0.27811 0.00000 Dipole Moment: [ 1.15829743e-06 1.47768002e-06 -4.39745726e-02] Forces in eV/Ang: 0 H 0.00067 0.00000 -0.00346 1 C -0.01407 0.00000 0.01024 2 C 0.01051 0.00000 -0.00382 3 C 0.00493 0.00000 0.00599 4 C -0.01008 0.00000 0.01304 5 C 0.01008 0.00000 0.01304 6 C -0.00493 0.00000 0.00599 7 C -0.01051 0.00000 -0.00382 8 C 0.01407 0.00000 0.01024 9 H -0.00067 0.00000 -0.00346 10 C -0.00268 -0.00664 -0.00029 11 C 0.00390 -0.00707 0.01180 12 C 0.00336 -0.00339 -0.00011 13 C -0.00008 -0.00807 0.00188 14 C 0.00177 0.00028 0.00539 15 C 0.00005 0.00141 0.01331 16 C -0.00133 0.00006 -0.00001 17 C 0.00209 0.00500 0.00809 18 C -0.00209 0.00500 0.00809 19 C 0.00133 0.00006 -0.00001 20 C -0.00005 0.00141 0.01331 21 C -0.00177 0.00028 0.00539 22 C 0.00008 -0.00807 0.00188 23 C -0.00336 -0.00339 -0.00011 24 C -0.00390 -0.00707 0.01180 25 C 0.00268 -0.00664 -0.00029 26 C -0.00370 0.00000 0.00368 27 C -0.00491 -0.00632 0.01302 28 C -0.00616 -0.00382 0.00027 29 C -0.00073 0.00000 0.00133 30 C 0.00603 0.00000 0.00233 31 C 0.00561 0.00213 0.00645 32 C 0.00617 0.00357 0.00264 33 C 0.00194 0.00000 -0.00486 34 C -0.00194 0.00000 -0.00486 35 C -0.00617 0.00357 0.00264 36 C -0.00561 0.00213 0.00645 37 C -0.00603 0.00000 0.00233 38 C 0.00073 0.00000 0.00133 39 C 0.00616 -0.00382 0.00027 40 C 0.00491 -0.00632 0.01302 41 C 0.00370 0.00000 0.00368 42 C -0.00268 0.00664 -0.00029 43 C -0.00491 0.00632 0.01302 44 C -0.00616 0.00382 0.00027 45 C -0.00008 0.00807 0.00188 46 C 0.00177 -0.00028 0.00539 47 C 0.00561 -0.00213 0.00645 48 C 0.00617 -0.00357 0.00264 49 C 0.00209 -0.00500 0.00809 50 C -0.00209 -0.00500 0.00809 51 C -0.00617 -0.00357 0.00264 52 C -0.00561 -0.00213 0.00645 53 C -0.00177 -0.00028 0.00539 54 C 0.00008 0.00807 0.00188 55 C 0.00616 0.00382 0.00027 56 C 0.00491 0.00632 0.01302 57 C 0.00268 0.00664 -0.00029 58 C 0.00390 0.00707 0.01180 59 C 0.00336 0.00339 -0.00011 60 C 0.00005 -0.00141 0.01331 61 C -0.00133 -0.00006 -0.00001 62 C 0.00133 -0.00006 -0.00001 63 C -0.00005 -0.00141 0.01331 64 C -0.00336 0.00339 -0.00011 65 C -0.00390 0.00707 0.01180 66 H 0.01452 0.00286 0.00101 67 H -0.00042 0.00272 -0.00905 68 H 0.00992 0.00543 0.00111 69 H -0.00363 -0.00372 -0.00180 70 H 0.00363 -0.00372 -0.00180 71 H -0.00992 0.00543 0.00111 72 H 0.00042 0.00272 -0.00905 73 H -0.01452 0.00286 0.00101 74 H -0.01452 -0.00286 0.00101 75 H 0.00042 -0.00272 -0.00905 76 H -0.00992 -0.00543 0.00111 77 H 0.00363 0.00372 -0.00180 78 H -0.00363 0.00372 -0.00180 79 H 0.00992 -0.00543 0.00111 80 H -0.00042 -0.00272 -0.00905 81 H 0.01452 -0.00286 0.00101 82 H -0.00308 0.00280 -0.00301 83 H 0.00290 0.00000 0.01234 84 H -0.00308 -0.00280 -0.00301 85 H 0.00308 -0.00280 -0.00301 86 H -0.00290 0.00000 0.01234 87 H 0.00308 0.00280 -0.00301 Positions: 0 H 8.4137 9.7118 8.2502 1 C 9.4853 9.7118 8.2925 2 C 10.7112 9.7118 8.3204 3 C 12.0660 9.7118 8.3348 4 C 13.3054 9.7118 8.3326 5 C 14.6514 9.7118 8.3326 6 C 15.8909 9.7118 8.3348 7 C 17.2456 9.7118 8.3204 8 C 18.4716 9.7118 8.2925 9 H 19.5431 9.7118 8.2502 10 C 6.0612 12.1815 5.1664 11 C 6.7534 13.3848 5.1747 12 C 8.1610 13.4004 5.1461 13 C 8.9154 12.2042 5.0990 14 C 10.3767 12.1956 5.0657 15 C 11.1237 13.3964 5.0951 16 C 12.5072 13.3947 5.0821 17 C 13.2517 12.1897 5.0355 18 C 14.7052 12.1897 5.0355 19 C 15.4497 13.3947 5.0821 20 C 16.8332 13.3964 5.0951 21 C 17.5801 12.1956 5.0657 22 C 19.0414 12.2042 5.0990 23 C 19.7959 13.4004 5.1461 24 C 21.2034 13.3848 5.1747 25 C 21.8956 12.1815 5.1664 26 C 6.0851 9.7118 5.1365 27 C 6.7704 10.9434 5.1285 28 C 8.2178 10.9516 5.0867 29 C 8.9369 9.7118 5.0493 30 C 10.3755 9.7118 5.0077 31 C 11.0916 10.9531 5.0153 32 C 12.5363 10.9519 4.9998 33 C 13.2598 9.7118 4.9793 34 C 14.6971 9.7118 4.9793 35 C 15.4205 10.9519 4.9998 36 C 16.8652 10.9531 5.0153 37 C 17.5813 9.7118 5.0077 38 C 19.0199 9.7118 5.0493 39 C 19.7390 10.9516 5.0867 40 C 21.1864 10.9434 5.1285 41 C 21.8718 9.7118 5.1365 42 C 6.0612 7.2422 5.1664 43 C 6.7704 8.4802 5.1285 44 C 8.2178 8.4721 5.0867 45 C 8.9154 7.2194 5.0990 46 C 10.3767 7.2281 5.0657 47 C 11.0916 8.4705 5.0153 48 C 12.5363 8.4718 4.9998 49 C 13.2517 7.2340 5.0355 50 C 14.7052 7.2340 5.0355 51 C 15.4205 8.4718 4.9998 52 C 16.8652 8.4705 5.0153 53 C 17.5801 7.2281 5.0657 54 C 19.0414 7.2194 5.0990 55 C 19.7390 8.4721 5.0867 56 C 21.1864 8.4802 5.1285 57 C 21.8956 7.2422 5.1664 58 C 6.7534 6.0388 5.1747 59 C 8.1610 6.0232 5.1461 60 C 11.1237 6.0273 5.0951 61 C 12.5072 6.0289 5.0821 62 C 15.4497 6.0289 5.0821 63 C 16.8332 6.0273 5.0951 64 C 19.7959 6.0232 5.1461 65 C 21.2034 6.0388 5.1747 66 H 6.2048 14.3316 5.2058 67 H 8.6592 14.3703 5.1636 68 H 10.6160 14.3603 5.1369 69 H 13.0142 14.3586 5.1141 70 H 14.9426 14.3586 5.1141 71 H 17.3408 14.3603 5.1369 72 H 19.2976 14.3703 5.1636 73 H 21.7520 14.3316 5.2058 74 H 21.7520 5.0921 5.2058 75 H 19.2976 5.0534 5.1636 76 H 17.3408 5.0633 5.1369 77 H 14.9426 5.0650 5.1141 78 H 13.0142 5.0650 5.1141 79 H 10.6160 5.0633 5.1369 80 H 8.6592 5.0534 5.1636 81 H 6.2048 5.0921 5.2058 82 H 4.9669 7.2552 5.1938 83 H 4.9902 9.7118 5.1542 84 H 4.9669 12.1684 5.1938 85 H 22.9899 12.1684 5.1938 86 H 22.9666 9.7118 5.1542 87 H 22.9899 7.2552 5.1938 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:30:23 -0.98 -934.874870 5 7 iter: 2 00:30:37 -2.07 -2.09 -935.181109 4 4 iter: 3 00:30:53 -2.58 -2.42 -935.153063 4 7 iter: 4 00:31:08 -3.39 -3.02 -935.177222 3 4 iter: 5 00:31:23 -4.18 -3.27 -935.177269 2 3 iter: 6 00:31:37 -4.88 -3.62 -935.177378 2 3 iter: 7 00:31:52 -5.45 -4.04 -935.177456 2 3 iter: 8 00:32:07 -6.08 -4.42 -935.177548 2 2 iter: 9 00:32:21 -6.68 -4.74 -935.177400 1 2 iter: 10 00:32:36 -7.21 -5.05 -935.177267 1 1 iter: 11 00:32:50 -7.65 -5.36 -935.177293 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.934502 Potential: -716.078763 External: +0.000000 XC: -889.067312 Entropy (-ST): -0.000144 Local: +7.034351 ------------------------- Free Energy: -935.177366 Zero Kelvin: -935.177293 Fermi Level: -3.13130 Band Eigenvalues Occupancy 0 -21.91914 2.00000 1 -21.68757 2.00000 2 -21.31681 2.00000 3 -21.08448 2.00000 4 -20.84663 2.00000 5 -20.81843 2.00000 6 -20.49593 2.00000 7 -20.08486 2.00000 8 -20.07270 2.00000 9 -19.76279 2.00000 10 -19.61777 2.00000 11 -19.55835 2.00000 12 -19.24251 2.00000 13 -19.19747 2.00000 14 -19.19213 2.00000 15 -19.07514 2.00000 16 -18.83817 2.00000 17 -18.47375 2.00000 18 -18.35783 2.00000 19 -18.28624 2.00000 20 -18.05746 2.00000 21 -17.91698 2.00000 22 -17.81113 2.00000 23 -17.64608 2.00000 24 -17.51231 2.00000 25 -17.47788 2.00000 26 -17.44676 2.00000 27 -17.39799 2.00000 28 -17.28092 2.00000 29 -16.71887 2.00000 30 -16.64511 2.00000 31 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-5.75322 2.00000 128 -5.71339 2.00000 129 -5.62580 2.00000 130 -5.52180 2.00000 131 -5.46231 2.00000 132 -5.44471 2.00000 133 -5.27508 2.00000 134 -5.17137 2.00000 135 -4.99042 2.00000 136 -4.82216 2.00000 137 -4.43895 2.00000 138 -4.34494 2.00000 139 -3.20929 1.99918 140 -3.05331 0.00082 141 -2.13787 0.00000 142 -2.13388 0.00000 143 -1.92463 0.00000 144 -1.81383 0.00000 145 -1.29049 0.00000 146 -1.17017 0.00000 147 -1.10363 0.00000 148 -0.95234 0.00000 149 -0.92411 0.00000 150 -0.63468 0.00000 151 -0.58720 0.00000 152 -0.29917 0.00000 153 -0.27688 0.00000 Dipole Moment: [ 1.15607652e-06 1.47644944e-06 -4.33425601e-02] Forces in eV/Ang: 0 H -0.01373 0.00000 -0.00554 1 C 0.03015 0.00000 0.00971 2 C -0.02365 0.00000 -0.01587 3 C -0.01356 0.00000 -0.03590 4 C 0.03724 0.00000 0.00782 5 C -0.03724 0.00000 0.00782 6 C 0.01356 0.00000 -0.03590 7 C 0.02365 0.00000 -0.01587 8 C -0.03015 0.00000 0.00971 9 H 0.01373 0.00000 -0.00554 10 C 0.00443 0.01103 0.00121 11 C 0.00522 -0.00078 0.01017 12 C 0.00016 -0.00266 0.00443 13 C -0.00148 0.00421 -0.01164 14 C -0.00132 -0.00230 0.01445 15 C 0.00048 -0.00011 0.01035 16 C -0.00314 0.00566 -0.00275 17 C -0.00077 0.00198 0.00805 18 C 0.00077 0.00198 0.00805 19 C 0.00314 0.00566 -0.00275 20 C -0.00048 -0.00011 0.01035 21 C 0.00132 -0.00230 0.01445 22 C 0.00148 0.00421 -0.01164 23 C -0.00016 -0.00266 0.00443 24 C -0.00522 -0.00078 0.01017 25 C -0.00443 0.01103 0.00121 26 C -0.01062 0.00000 0.00359 27 C -0.00429 0.00696 0.00162 28 C -0.00685 0.00154 0.01429 29 C -0.00874 0.00000 -0.00984 30 C -0.00739 0.00000 0.01363 31 C 0.00037 -0.00148 -0.00572 32 C 0.00048 -0.00056 0.01054 33 C 0.00049 0.00000 -0.00970 34 C -0.00049 0.00000 -0.00970 35 C -0.00048 -0.00056 0.01054 36 C -0.00037 -0.00148 -0.00572 37 C 0.00739 0.00000 0.01363 38 C 0.00874 0.00000 -0.00984 39 C 0.00685 0.00154 0.01429 40 C 0.00429 0.00696 0.00162 41 C 0.01062 0.00000 0.00359 42 C 0.00443 -0.01103 0.00121 43 C -0.00429 -0.00696 0.00162 44 C -0.00685 -0.00154 0.01429 45 C -0.00148 -0.00421 -0.01164 46 C -0.00132 0.00230 0.01445 47 C 0.00037 0.00148 -0.00572 48 C 0.00048 0.00056 0.01054 49 C -0.00077 -0.00198 0.00805 50 C 0.00077 -0.00198 0.00805 51 C -0.00048 0.00056 0.01054 52 C -0.00037 0.00148 -0.00572 53 C 0.00132 0.00230 0.01445 54 C 0.00148 -0.00421 -0.01164 55 C 0.00685 -0.00154 0.01429 56 C 0.00429 -0.00696 0.00162 57 C -0.00443 -0.01103 0.00121 58 C 0.00522 0.00078 0.01017 59 C 0.00016 0.00266 0.00443 60 C 0.00048 0.00011 0.01035 61 C -0.00314 -0.00566 -0.00275 62 C 0.00314 -0.00566 -0.00275 63 C -0.00048 0.00011 0.01035 64 C -0.00016 0.00266 0.00443 65 C -0.00522 0.00078 0.01017 66 H 0.01755 -0.00157 0.00214 67 H -0.00622 -0.00225 -0.01179 68 H 0.00778 0.00922 -0.00212 69 H 0.00435 0.00919 -0.00542 70 H -0.00435 0.00919 -0.00542 71 H -0.00778 0.00922 -0.00212 72 H 0.00622 -0.00225 -0.01179 73 H -0.01755 -0.00157 0.00214 74 H -0.01755 0.00157 0.00214 75 H 0.00622 0.00225 -0.01179 76 H -0.00778 -0.00922 -0.00212 77 H -0.00435 -0.00919 -0.00542 78 H 0.00435 -0.00919 -0.00542 79 H 0.00778 -0.00922 -0.00212 80 H -0.00622 0.00225 -0.01179 81 H 0.01755 0.00157 0.00214 82 H 0.00739 0.00922 -0.00231 83 H -0.01388 0.00000 0.01645 84 H 0.00739 -0.00922 -0.00231 85 H -0.00739 -0.00922 -0.00231 86 H 0.01388 0.00000 0.01645 87 H -0.00739 0.00922 -0.00231 Positions: 0 H 8.4136 9.7118 8.2482 1 C 9.4853 9.7118 8.2910 2 C 10.7113 9.7118 8.3168 3 C 12.0660 9.7118 8.3302 4 C 13.3056 9.7118 8.3284 5 C 14.6512 9.7118 8.3284 6 C 15.8908 9.7118 8.3302 7 C 17.2456 9.7118 8.3168 8 C 18.4715 9.7118 8.2910 9 H 19.5432 9.7118 8.2482 10 C 6.0611 12.1817 5.1649 11 C 6.7536 13.3849 5.1747 12 C 8.1610 13.4004 5.1457 13 C 8.9152 12.2042 5.0981 14 C 10.3765 12.1955 5.0653 15 C 11.1235 13.3964 5.0938 16 C 12.5070 13.3950 5.0806 17 C 13.2516 12.1898 5.0354 18 C 14.7052 12.1898 5.0354 19 C 15.4498 13.3950 5.0806 20 C 16.8333 13.3964 5.0938 21 C 17.5803 12.1955 5.0653 22 C 19.0416 12.2042 5.0981 23 C 19.7958 13.4004 5.1457 24 C 21.2033 13.3849 5.1747 25 C 21.8957 12.1817 5.1649 26 C 6.0843 9.7118 5.1343 27 C 6.7698 10.9435 5.1267 28 C 8.2173 10.9516 5.0858 29 C 8.9364 9.7118 5.0483 30 C 10.3752 9.7118 5.0077 31 C 11.0915 10.9531 5.0152 32 C 12.5363 10.9519 5.0001 33 C 13.2597 9.7118 4.9793 34 C 14.6971 9.7118 4.9793 35 C 15.4205 10.9519 5.0001 36 C 16.8654 10.9531 5.0152 37 C 17.5816 9.7118 5.0077 38 C 19.0204 9.7118 5.0483 39 C 19.7395 10.9516 5.0858 40 C 21.1870 10.9435 5.1267 41 C 21.8725 9.7118 5.1343 42 C 6.0611 7.2419 5.1649 43 C 6.7698 8.4802 5.1267 44 C 8.2173 8.4721 5.0858 45 C 8.9152 7.2195 5.0981 46 C 10.3765 7.2281 5.0653 47 C 11.0915 8.4705 5.0152 48 C 12.5363 8.4717 5.0001 49 C 13.2516 7.2338 5.0354 50 C 14.7052 7.2338 5.0354 51 C 15.4205 8.4717 5.0001 52 C 16.8654 8.4705 5.0152 53 C 17.5803 7.2281 5.0653 54 C 19.0416 7.2195 5.0981 55 C 19.7395 8.4721 5.0858 56 C 21.1870 8.4802 5.1267 57 C 21.8957 7.2419 5.1649 58 C 6.7536 6.0388 5.1747 59 C 8.1610 6.0232 5.1457 60 C 11.1235 6.0272 5.0938 61 C 12.5070 6.0286 5.0806 62 C 15.4498 6.0286 5.0806 63 C 16.8333 6.0272 5.0938 64 C 19.7958 6.0232 5.1457 65 C 21.2033 6.0388 5.1747 66 H 6.2055 14.3318 5.2066 67 H 8.6591 14.3703 5.1629 68 H 10.6160 14.3605 5.1338 69 H 13.0140 14.3591 5.1113 70 H 14.9428 14.3591 5.1113 71 H 17.3408 14.3605 5.1338 72 H 19.2978 14.3703 5.1629 73 H 21.7513 14.3318 5.2066 74 H 21.7513 5.0918 5.2066 75 H 19.2978 5.0533 5.1629 76 H 17.3408 5.0631 5.1338 77 H 14.9428 5.0646 5.1113 78 H 13.0140 5.0646 5.1113 79 H 10.6160 5.0631 5.1338 80 H 8.6591 5.0533 5.1629 81 H 6.2055 5.0918 5.2066 82 H 4.9670 7.2551 5.1920 83 H 4.9894 9.7118 5.1529 84 H 4.9670 12.1685 5.1920 85 H 22.9899 12.1685 5.1920 86 H 22.9674 9.7118 5.1529 87 H 22.9899 7.2551 5.1920 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:33:08 -1.63 -935.109492 4 6 iter: 2 00:33:22 -2.71 -2.43 -935.178796 3 4 iter: 3 00:33:38 -3.23 -2.76 -935.172223 4 6 iter: 4 00:33:52 -4.04 -3.32 -935.175228 3 3 iter: 5 00:34:07 -4.79 -3.55 -935.175669 2 3 iter: 6 00:34:22 -5.46 -3.92 -935.176073 2 3 iter: 7 00:34:37 -6.12 -4.34 -935.175925 2 2 iter: 8 00:34:51 -6.71 -4.73 -935.176028 1 2 iter: 9 00:35:06 -7.31 -5.01 -935.176036 1 1 iter: 10 00:35:20 -7.86 -5.29 -935.176157 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.818574 Potential: -715.984303 External: +0.000000 XC: -889.044170 Entropy (-ST): -0.000144 Local: +7.033814 ------------------------- Free Energy: -935.176229 Zero Kelvin: -935.176157 Fermi Level: -3.13159 Band Eigenvalues Occupancy 0 -21.91833 2.00000 1 -21.68709 2.00000 2 -21.31635 2.00000 3 -21.08382 2.00000 4 -20.84653 2.00000 5 -20.81796 2.00000 6 -20.49587 2.00000 7 -20.08481 2.00000 8 -20.07225 2.00000 9 -19.76252 2.00000 10 -19.61746 2.00000 11 -19.55839 2.00000 12 -19.24201 2.00000 13 -19.19724 2.00000 14 -19.19233 2.00000 15 -19.07456 2.00000 16 -18.83813 2.00000 17 -18.47353 2.00000 18 -18.35759 2.00000 19 -18.28637 2.00000 20 -18.05708 2.00000 21 -17.91657 2.00000 22 -17.81132 2.00000 23 -17.64667 2.00000 24 -17.51190 2.00000 25 -17.47779 2.00000 26 -17.44677 2.00000 27 -17.39725 2.00000 28 -17.28066 2.00000 29 -16.71863 2.00000 30 -16.64506 2.00000 31 -15.83620 2.00000 32 -15.80278 2.00000 33 -15.80004 2.00000 34 -15.39358 2.00000 35 -15.35404 2.00000 36 -15.15715 2.00000 37 -15.05026 2.00000 38 -15.02554 2.00000 39 -14.90658 2.00000 40 -14.80362 2.00000 41 -14.53000 2.00000 42 -14.33356 2.00000 43 -14.27384 2.00000 44 -14.18358 2.00000 45 -13.63219 2.00000 46 -13.52257 2.00000 47 -13.38717 2.00000 48 -13.37302 2.00000 49 -13.09894 2.00000 50 -12.97546 2.00000 51 -12.87905 2.00000 52 -12.70950 2.00000 53 -12.55344 2.00000 54 -12.33431 2.00000 55 -12.30057 2.00000 56 -12.12884 2.00000 57 -12.04395 2.00000 58 -11.88987 2.00000 59 -11.82236 2.00000 60 -11.71261 2.00000 61 -11.68177 2.00000 62 -11.44037 2.00000 63 -11.15257 2.00000 64 -11.07594 2.00000 65 -11.05790 2.00000 66 -10.98802 2.00000 67 -10.84910 2.00000 68 -10.60984 2.00000 69 -10.57209 2.00000 70 -10.45596 2.00000 71 -10.40920 2.00000 72 -10.30248 2.00000 73 -10.26792 2.00000 74 -10.10414 2.00000 75 -10.09489 2.00000 76 -9.86878 2.00000 77 -9.79949 2.00000 78 -9.75318 2.00000 79 -9.73060 2.00000 80 -9.66456 2.00000 81 -9.50319 2.00000 82 -9.45990 2.00000 83 -9.41359 2.00000 84 -9.36699 2.00000 85 -9.35779 2.00000 86 -9.19024 2.00000 87 -9.16163 2.00000 88 -9.12574 2.00000 89 -9.07020 2.00000 90 -9.02028 2.00000 91 -8.83579 2.00000 92 -8.80887 2.00000 93 -8.78865 2.00000 94 -8.78659 2.00000 95 -8.78490 2.00000 96 -8.72194 2.00000 97 -8.60720 2.00000 98 -8.57241 2.00000 99 -8.53245 2.00000 100 -8.40246 2.00000 101 -8.33797 2.00000 102 -8.11777 2.00000 103 -8.00993 2.00000 104 -8.00235 2.00000 105 -7.92875 2.00000 106 -7.87662 2.00000 107 -7.82222 2.00000 108 -7.81373 2.00000 109 -7.80098 2.00000 110 -7.79747 2.00000 111 -7.75137 2.00000 112 -7.57719 2.00000 113 -7.50852 2.00000 114 -7.31596 2.00000 115 -7.11357 2.00000 116 -7.10271 2.00000 117 -7.03262 2.00000 118 -7.02660 2.00000 119 -7.02275 2.00000 120 -6.73732 2.00000 121 -6.65059 2.00000 122 -6.55644 2.00000 123 -6.54058 2.00000 124 -6.49926 2.00000 125 -6.20134 2.00000 126 -6.19558 2.00000 127 -5.75308 2.00000 128 -5.71274 2.00000 129 -5.62593 2.00000 130 -5.52213 2.00000 131 -5.46246 2.00000 132 -5.44521 2.00000 133 -5.27502 2.00000 134 -5.17142 2.00000 135 -4.98941 2.00000 136 -4.82049 2.00000 137 -4.43886 2.00000 138 -4.34518 2.00000 139 -3.20958 1.99918 140 -3.05360 0.00082 141 -2.13830 0.00000 142 -2.13409 0.00000 143 -1.92481 0.00000 144 -1.81398 0.00000 145 -1.29084 0.00000 146 -1.17015 0.00000 147 -1.10370 0.00000 148 -0.95248 0.00000 149 -0.92401 0.00000 150 -0.63486 0.00000 151 -0.58714 0.00000 152 -0.29971 0.00000 153 -0.27728 0.00000 Dipole Moment: [ 1.16419050e-06 1.48173862e-06 -4.47521679e-02] Forces in eV/Ang: 0 H -0.00809 0.00000 -0.00384 1 C 0.01844 0.00000 0.00628 2 C -0.01850 0.00000 -0.01044 3 C -0.00955 0.00000 -0.01482 4 C 0.01473 0.00000 0.01217 5 C -0.01473 0.00000 0.01217 6 C 0.00955 0.00000 -0.01482 7 C 0.01850 0.00000 -0.01044 8 C -0.01844 0.00000 0.00628 9 H 0.00809 0.00000 -0.00384 10 C 0.00218 0.00527 0.00266 11 C 0.00403 0.00084 0.00701 12 C 0.00111 -0.00299 0.00314 13 C -0.00088 0.00320 -0.00574 14 C -0.00101 -0.00264 0.01049 15 C -0.00064 0.00181 0.00740 16 C -0.00045 0.00363 -0.00035 17 C -0.00068 0.00118 0.00608 18 C 0.00068 0.00118 0.00608 19 C 0.00045 0.00363 -0.00035 20 C 0.00064 0.00181 0.00740 21 C 0.00101 -0.00264 0.01049 22 C 0.00088 0.00320 -0.00574 23 C -0.00111 -0.00299 0.00314 24 C -0.00403 0.00084 0.00701 25 C -0.00218 0.00527 0.00266 26 C -0.00470 0.00000 0.00379 27 C -0.00323 0.00411 0.00203 28 C -0.00279 0.00079 0.00904 29 C -0.00546 0.00000 -0.00468 30 C -0.00501 0.00000 0.00847 31 C 0.00019 -0.00090 -0.00138 32 C -0.00049 -0.00076 0.00755 33 C 0.00015 0.00000 -0.00538 34 C -0.00015 0.00000 -0.00538 35 C 0.00049 -0.00076 0.00755 36 C -0.00019 -0.00090 -0.00138 37 C 0.00501 0.00000 0.00847 38 C 0.00546 0.00000 -0.00468 39 C 0.00279 0.00079 0.00904 40 C 0.00323 0.00411 0.00203 41 C 0.00470 0.00000 0.00379 42 C 0.00218 -0.00527 0.00266 43 C -0.00323 -0.00411 0.00203 44 C -0.00279 -0.00079 0.00904 45 C -0.00088 -0.00320 -0.00574 46 C -0.00101 0.00264 0.01049 47 C 0.00019 0.00090 -0.00138 48 C -0.00049 0.00076 0.00755 49 C -0.00068 -0.00118 0.00608 50 C 0.00068 -0.00118 0.00608 51 C 0.00049 0.00076 0.00755 52 C -0.00019 0.00090 -0.00138 53 C 0.00101 0.00264 0.01049 54 C 0.00088 -0.00320 -0.00574 55 C 0.00279 -0.00079 0.00904 56 C 0.00323 -0.00411 0.00203 57 C -0.00218 -0.00527 0.00266 58 C 0.00403 -0.00084 0.00701 59 C 0.00111 0.00299 0.00314 60 C -0.00064 -0.00181 0.00740 61 C -0.00045 -0.00363 -0.00035 62 C 0.00045 -0.00363 -0.00035 63 C 0.00064 -0.00181 0.00740 64 C -0.00111 0.00299 0.00314 65 C -0.00403 -0.00084 0.00701 66 H 0.01422 -0.00051 0.00204 67 H -0.00408 -0.00227 -0.00992 68 H 0.00666 0.00679 0.00108 69 H 0.00243 0.00675 -0.00262 70 H -0.00243 0.00675 -0.00262 71 H -0.00666 0.00679 0.00108 72 H 0.00408 -0.00227 -0.00992 73 H -0.01422 -0.00051 0.00204 74 H -0.01422 0.00051 0.00204 75 H 0.00408 0.00227 -0.00992 76 H -0.00666 -0.00679 0.00108 77 H -0.00243 -0.00675 -0.00262 78 H 0.00243 -0.00675 -0.00262 79 H 0.00666 -0.00679 0.00108 80 H -0.00408 0.00227 -0.00992 81 H 0.01422 0.00051 0.00204 82 H 0.00442 0.00613 -0.00241 83 H -0.01082 0.00000 0.01432 84 H 0.00442 -0.00613 -0.00241 85 H -0.00442 -0.00613 -0.00241 86 H 0.01082 0.00000 0.01432 87 H -0.00442 0.00613 -0.00241 Positions: 0 H 8.4134 9.7118 8.2476 1 C 9.4852 9.7118 8.2908 2 C 10.7111 9.7118 8.3156 3 C 12.0660 9.7118 8.3287 4 C 13.3056 9.7118 8.3275 5 C 14.6512 9.7118 8.3275 6 C 15.8909 9.7118 8.3287 7 C 17.2457 9.7118 8.3156 8 C 18.4716 9.7118 8.2908 9 H 19.5434 9.7118 8.2476 10 C 6.0613 12.1819 5.1646 11 C 6.7538 13.3849 5.1748 12 C 8.1612 13.4004 5.1456 13 C 8.9153 12.2042 5.0978 14 C 10.3766 12.1955 5.0655 15 C 11.1235 13.3965 5.0937 16 C 12.5070 13.3952 5.0802 17 C 13.2516 12.1900 5.0356 18 C 14.7052 12.1900 5.0356 19 C 15.4499 13.3952 5.0802 20 C 16.8333 13.3965 5.0937 21 C 17.5803 12.1955 5.0655 22 C 19.0416 12.2042 5.0978 23 C 19.7956 13.4004 5.1456 24 C 21.2030 13.3849 5.1748 25 C 21.8956 12.1819 5.1646 26 C 6.0841 9.7118 5.1337 27 C 6.7697 10.9435 5.1263 28 C 8.2172 10.9515 5.0856 29 C 8.9364 9.7118 5.0480 30 C 10.3752 9.7118 5.0078 31 C 11.0915 10.9531 5.0153 32 C 12.5364 10.9520 5.0004 33 C 13.2598 9.7118 4.9792 34 C 14.6970 9.7118 4.9792 35 C 15.4205 10.9520 5.0004 36 C 16.8653 10.9531 5.0153 37 C 17.5816 9.7118 5.0078 38 C 19.0204 9.7118 5.0480 39 C 19.7396 10.9515 5.0856 40 C 21.1871 10.9435 5.1263 41 C 21.8727 9.7118 5.1337 42 C 6.0613 7.2418 5.1646 43 C 6.7697 8.4801 5.1263 44 C 8.2172 8.4721 5.0856 45 C 8.9153 7.2195 5.0978 46 C 10.3766 7.2281 5.0655 47 C 11.0915 8.4705 5.0153 48 C 12.5364 8.4716 5.0004 49 C 13.2516 7.2337 5.0356 50 C 14.7052 7.2337 5.0356 51 C 15.4205 8.4716 5.0004 52 C 16.8653 8.4705 5.0153 53 C 17.5803 7.2281 5.0655 54 C 19.0416 7.2195 5.0978 55 C 19.7396 8.4721 5.0856 56 C 21.1871 8.4801 5.1263 57 C 21.8956 7.2418 5.1646 58 C 6.7538 6.0387 5.1748 59 C 8.1612 6.0232 5.1456 60 C 11.1235 6.0271 5.0937 61 C 12.5070 6.0285 5.0802 62 C 15.4499 6.0285 5.0802 63 C 16.8333 6.0271 5.0937 64 C 19.7956 6.0232 5.1456 65 C 21.2030 6.0387 5.1748 66 H 6.2063 14.3321 5.2069 67 H 8.6592 14.3704 5.1623 68 H 10.6162 14.3608 5.1330 69 H 13.0140 14.3593 5.1104 70 H 14.9428 14.3593 5.1104 71 H 17.3406 14.3608 5.1330 72 H 19.2977 14.3704 5.1623 73 H 21.7505 14.3321 5.2069 74 H 21.7505 5.0915 5.2069 75 H 19.2977 5.0532 5.1623 76 H 17.3406 5.0628 5.1330 77 H 14.9428 5.0644 5.1104 78 H 13.0140 5.0644 5.1104 79 H 10.6162 5.0628 5.1330 80 H 8.6592 5.0532 5.1623 81 H 6.2063 5.0915 5.2069 82 H 4.9671 7.2551 5.1914 83 H 4.9892 9.7118 5.1527 84 H 4.9671 12.1685 5.1914 85 H 22.9897 12.1685 5.1914 86 H 22.9676 9.7118 5.1527 87 H 22.9897 7.2551 5.1914 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:35:37 -2.70 -935.170552 3 5 iter: 2 00:35:52 -3.81 -3.00 -935.175689 2 3 iter: 3 00:36:07 -4.40 -3.30 -935.176118 3 3 iter: 4 00:36:22 -5.08 -3.79 -935.175359 2 2 iter: 5 00:36:36 -5.75 -4.04 -935.175260 2 2 iter: 6 00:36:51 -6.44 -4.40 -935.175577 2 2 iter: 7 00:37:05 -7.09 -4.83 -935.175526 1 2 iter: 8 00:37:20 -7.66 -5.16 -935.175432 1 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.756054 Potential: -715.933322 External: +0.000000 XC: -889.031483 Entropy (-ST): -0.000145 Local: +7.033392 ------------------------- Free Energy: -935.175504 Zero Kelvin: -935.175432 Fermi Level: -3.13171 Band Eigenvalues Occupancy 0 -21.91808 2.00000 1 -21.68680 2.00000 2 -21.31616 2.00000 3 -21.08371 2.00000 4 -20.84647 2.00000 5 -20.81773 2.00000 6 -20.49590 2.00000 7 -20.08477 2.00000 8 -20.07197 2.00000 9 -19.76253 2.00000 10 -19.61710 2.00000 11 -19.55836 2.00000 12 -19.24177 2.00000 13 -19.19709 2.00000 14 -19.19250 2.00000 15 -19.07433 2.00000 16 -18.83807 2.00000 17 -18.47336 2.00000 18 -18.35742 2.00000 19 -18.28629 2.00000 20 -18.05713 2.00000 21 -17.91638 2.00000 22 -17.81155 2.00000 23 -17.64706 2.00000 24 -17.51168 2.00000 25 -17.47749 2.00000 26 -17.44694 2.00000 27 -17.39715 2.00000 28 -17.28047 2.00000 29 -16.71829 2.00000 30 -16.64525 2.00000 31 -15.83637 2.00000 32 -15.80292 2.00000 33 -15.79974 2.00000 34 -15.39336 2.00000 35 -15.35385 2.00000 36 -15.15691 2.00000 37 -15.05042 2.00000 38 -15.02565 2.00000 39 -14.90638 2.00000 40 -14.80385 2.00000 41 -14.52952 2.00000 42 -14.33325 2.00000 43 -14.27356 2.00000 44 -14.18354 2.00000 45 -13.63193 2.00000 46 -13.52268 2.00000 47 -13.38747 2.00000 48 -13.37252 2.00000 49 -13.09886 2.00000 50 -12.97536 2.00000 51 -12.87944 2.00000 52 -12.70959 2.00000 53 -12.55303 2.00000 54 -12.33445 2.00000 55 -12.30072 2.00000 56 -12.12809 2.00000 57 -12.04325 2.00000 58 -11.88970 2.00000 59 -11.82233 2.00000 60 -11.71226 2.00000 61 -11.68184 2.00000 62 -11.44046 2.00000 63 -11.15311 2.00000 64 -11.07555 2.00000 65 -11.05788 2.00000 66 -10.98754 2.00000 67 -10.84986 2.00000 68 -10.61021 2.00000 69 -10.57155 2.00000 70 -10.45587 2.00000 71 -10.40939 2.00000 72 -10.30302 2.00000 73 -10.26806 2.00000 74 -10.10361 2.00000 75 -10.09490 2.00000 76 -9.86825 2.00000 77 -9.79935 2.00000 78 -9.75310 2.00000 79 -9.73084 2.00000 80 -9.66466 2.00000 81 -9.50294 2.00000 82 -9.46023 2.00000 83 -9.41310 2.00000 84 -9.36686 2.00000 85 -9.35751 2.00000 86 -9.19030 2.00000 87 -9.16205 2.00000 88 -9.12582 2.00000 89 -9.07050 2.00000 90 -9.01998 2.00000 91 -8.83582 2.00000 92 -8.80861 2.00000 93 -8.78865 2.00000 94 -8.78664 2.00000 95 -8.78538 2.00000 96 -8.72180 2.00000 97 -8.60688 2.00000 98 -8.57195 2.00000 99 -8.53277 2.00000 100 -8.40243 2.00000 101 -8.33803 2.00000 102 -8.11745 2.00000 103 -8.01040 2.00000 104 -8.00226 2.00000 105 -7.92885 2.00000 106 -7.87682 2.00000 107 -7.82181 2.00000 108 -7.81338 2.00000 109 -7.80082 2.00000 110 -7.79740 2.00000 111 -7.75108 2.00000 112 -7.57706 2.00000 113 -7.50893 2.00000 114 -7.31575 2.00000 115 -7.11354 2.00000 116 -7.10248 2.00000 117 -7.03292 2.00000 118 -7.02659 2.00000 119 -7.02293 2.00000 120 -6.73710 2.00000 121 -6.65087 2.00000 122 -6.55640 2.00000 123 -6.54053 2.00000 124 -6.49925 2.00000 125 -6.20128 2.00000 126 -6.19547 2.00000 127 -5.75319 2.00000 128 -5.71253 2.00000 129 -5.62606 2.00000 130 -5.52227 2.00000 131 -5.46262 2.00000 132 -5.44517 2.00000 133 -5.27497 2.00000 134 -5.17146 2.00000 135 -4.98938 2.00000 136 -4.82019 2.00000 137 -4.43869 2.00000 138 -4.34538 2.00000 139 -3.20965 1.99918 140 -3.05377 0.00082 141 -2.13834 0.00000 142 -2.13403 0.00000 143 -1.92482 0.00000 144 -1.81409 0.00000 145 -1.29101 0.00000 146 -1.17018 0.00000 147 -1.10377 0.00000 148 -0.95251 0.00000 149 -0.92394 0.00000 150 -0.63510 0.00000 151 -0.58707 0.00000 152 -0.29980 0.00000 153 -0.27737 0.00000 Dipole Moment: [ 1.16068169e-06 1.48025401e-06 -4.55023713e-02] Forces in eV/Ang: 0 H -0.00383 0.00000 -0.00273 1 C 0.01050 0.00000 0.00381 2 C -0.01181 0.00000 -0.00702 3 C -0.00814 0.00000 -0.00710 4 C 0.01325 0.00000 0.01093 5 C -0.01325 0.00000 0.01093 6 C 0.00814 0.00000 -0.00710 7 C 0.01181 0.00000 -0.00702 8 C -0.01050 0.00000 0.00381 9 H 0.00383 0.00000 -0.00273 10 C 0.00218 0.00458 0.00325 11 C 0.00374 0.00056 0.00466 12 C 0.00105 -0.00284 0.00236 13 C 0.00052 0.00163 -0.00282 14 C -0.00084 -0.00144 0.00843 15 C 0.00060 0.00130 0.00538 16 C -0.00010 0.00290 0.00113 17 C -0.00051 -0.00037 0.00537 18 C 0.00051 -0.00037 0.00537 19 C 0.00010 0.00290 0.00113 20 C -0.00060 0.00130 0.00538 21 C 0.00084 -0.00144 0.00843 22 C -0.00052 0.00163 -0.00282 23 C -0.00105 -0.00284 0.00236 24 C -0.00374 0.00056 0.00466 25 C -0.00218 0.00458 0.00325 26 C -0.00422 0.00000 0.00410 27 C -0.00101 0.00279 0.00138 28 C -0.00129 0.00135 0.00677 29 C -0.00393 0.00000 -0.00188 30 C -0.00471 0.00000 0.00529 31 C -0.00098 -0.00161 0.00037 32 C -0.00164 -0.00103 0.00631 33 C -0.00037 0.00000 -0.00267 34 C 0.00037 0.00000 -0.00267 35 C 0.00164 -0.00103 0.00631 36 C 0.00098 -0.00161 0.00037 37 C 0.00471 0.00000 0.00529 38 C 0.00393 0.00000 -0.00188 39 C 0.00129 0.00135 0.00677 40 C 0.00101 0.00279 0.00138 41 C 0.00422 0.00000 0.00410 42 C 0.00218 -0.00458 0.00325 43 C -0.00101 -0.00279 0.00138 44 C -0.00129 -0.00135 0.00677 45 C 0.00052 -0.00163 -0.00282 46 C -0.00084 0.00144 0.00843 47 C -0.00098 0.00161 0.00037 48 C -0.00164 0.00103 0.00631 49 C -0.00051 0.00037 0.00537 50 C 0.00051 0.00037 0.00537 51 C 0.00164 0.00103 0.00631 52 C 0.00098 0.00161 0.00037 53 C 0.00084 0.00144 0.00843 54 C -0.00052 -0.00163 -0.00282 55 C 0.00129 -0.00135 0.00677 56 C 0.00101 -0.00279 0.00138 57 C -0.00218 -0.00458 0.00325 58 C 0.00374 -0.00056 0.00466 59 C 0.00105 0.00284 0.00236 60 C 0.00060 -0.00130 0.00538 61 C -0.00010 -0.00290 0.00113 62 C 0.00010 -0.00290 0.00113 63 C -0.00060 -0.00130 0.00538 64 C -0.00105 0.00284 0.00236 65 C -0.00374 -0.00056 0.00466 66 H 0.01110 0.00008 0.00245 67 H -0.00331 -0.00293 -0.00881 68 H 0.00488 0.00528 0.00243 69 H 0.00200 0.00597 -0.00182 70 H -0.00200 0.00597 -0.00182 71 H -0.00488 0.00528 0.00243 72 H 0.00331 -0.00293 -0.00881 73 H -0.01110 0.00008 0.00245 74 H -0.01110 -0.00008 0.00245 75 H 0.00331 0.00293 -0.00881 76 H -0.00488 -0.00528 0.00243 77 H -0.00200 -0.00597 -0.00182 78 H 0.00200 -0.00597 -0.00182 79 H 0.00488 -0.00528 0.00243 80 H -0.00331 0.00293 -0.00881 81 H 0.01110 -0.00008 0.00245 82 H 0.00339 0.00411 -0.00210 83 H -0.00920 0.00000 0.01349 84 H 0.00339 -0.00411 -0.00210 85 H -0.00339 -0.00411 -0.00210 86 H 0.00920 0.00000 0.01349 87 H -0.00339 0.00411 -0.00210 Positions: 0 H 8.4129 9.7118 8.2469 1 C 9.4849 9.7118 8.2910 2 C 10.7108 9.7118 8.3142 3 C 12.0658 9.7118 8.3274 4 C 13.3056 9.7118 8.3277 5 C 14.6513 9.7118 8.3277 6 C 15.8910 9.7118 8.3274 7 C 17.2460 9.7118 8.3142 8 C 18.4719 9.7118 8.2910 9 H 19.5439 9.7118 8.2469 10 C 6.0620 12.1822 5.1648 11 C 6.7549 13.3850 5.1755 12 C 8.1621 13.4004 5.1456 13 C 8.9158 12.2041 5.0976 14 C 10.3770 12.1956 5.0662 15 C 11.1238 13.3969 5.0942 16 C 12.5071 13.3955 5.0802 17 C 13.2517 12.1902 5.0363 18 C 14.7051 12.1902 5.0363 19 C 15.4497 13.3955 5.0802 20 C 16.8331 13.3969 5.0942 21 C 17.5798 12.1956 5.0662 22 C 19.0410 12.2041 5.0976 23 C 19.7947 13.4004 5.1456 24 C 21.2019 13.3850 5.1755 25 C 21.8949 12.1822 5.1648 26 C 6.0843 9.7118 5.1335 27 C 6.7701 10.9436 5.1264 28 C 8.2176 10.9515 5.0857 29 C 8.9367 9.7118 5.0477 30 C 10.3757 9.7118 5.0082 31 C 11.0920 10.9532 5.0158 32 C 12.5367 10.9521 5.0012 33 C 13.2599 9.7118 4.9793 34 C 14.6969 9.7118 4.9793 35 C 15.4201 10.9521 5.0012 36 C 16.8648 10.9532 5.0158 37 C 17.5812 9.7118 5.0082 38 C 19.0201 9.7118 5.0477 39 C 19.7393 10.9515 5.0857 40 C 21.1867 10.9436 5.1264 41 C 21.8725 9.7118 5.1335 42 C 6.0620 7.2415 5.1648 43 C 6.7701 8.4801 5.1264 44 C 8.2176 8.4721 5.0857 45 C 8.9158 7.2195 5.0976 46 C 10.3770 7.2280 5.0662 47 C 11.0920 8.4704 5.0158 48 C 12.5367 8.4715 5.0012 49 C 13.2517 7.2334 5.0363 50 C 14.7051 7.2334 5.0363 51 C 15.4201 8.4715 5.0012 52 C 16.8648 8.4704 5.0158 53 C 17.5798 7.2280 5.0662 54 C 19.0410 7.2195 5.0976 55 C 19.7393 8.4721 5.0857 56 C 21.1867 8.4801 5.1264 57 C 21.8949 7.2415 5.1648 58 C 6.7549 6.0387 5.1755 59 C 8.1621 6.0232 5.1456 60 C 11.1238 6.0268 5.0942 61 C 12.5071 6.0281 5.0802 62 C 15.4497 6.0281 5.0802 63 C 16.8331 6.0268 5.0942 64 C 19.7947 6.0232 5.1456 65 C 21.2019 6.0387 5.1755 66 H 6.2086 14.3327 5.2073 67 H 8.6600 14.3705 5.1612 68 H 10.6172 14.3617 5.1324 69 H 13.0142 14.3596 5.1097 70 H 14.9426 14.3596 5.1097 71 H 17.3396 14.3617 5.1324 72 H 19.2968 14.3705 5.1612 73 H 21.7483 14.3327 5.2073 74 H 21.7483 5.0909 5.2073 75 H 19.2968 5.0532 5.1612 76 H 17.3396 5.0620 5.1324 77 H 14.9426 5.0640 5.1097 78 H 13.0142 5.0640 5.1097 79 H 10.6172 5.0620 5.1324 80 H 8.6600 5.0532 5.1612 81 H 6.2086 5.0909 5.2073 82 H 4.9678 7.2552 5.1913 83 H 4.9893 9.7118 5.1527 84 H 4.9678 12.1684 5.1913 85 H 22.9890 12.1684 5.1913 86 H 22.9675 9.7118 5.1527 87 H 22.9890 7.2552 5.1913 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:37:37 -2.33 -935.164864 2 7 iter: 2 00:37:53 -3.41 -2.78 -935.174148 3 7 iter: 3 00:38:07 -4.28 -3.07 -935.175949 3 3 iter: 4 00:38:22 -4.65 -3.36 -935.174442 2 3 iter: 5 00:38:37 -5.17 -3.76 -935.174945 2 2 iter: 6 00:38:51 -5.82 -4.13 -935.175012 1 2 iter: 7 00:39:06 -6.50 -4.41 -935.174879 1 2 iter: 8 00:39:21 -6.92 -4.74 -935.174928 1 2 iter: 9 00:39:35 -7.49 -5.13 -935.175016 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.798854 Potential: -715.963002 External: +0.000000 XC: -889.043437 Entropy (-ST): -0.000148 Local: +7.032644 ------------------------- Free Energy: -935.175089 Zero Kelvin: -935.175016 Fermi Level: -3.13183 Band Eigenvalues Occupancy 0 -21.91841 2.00000 1 -21.68662 2.00000 2 -21.31621 2.00000 3 -21.08433 2.00000 4 -20.84684 2.00000 5 -20.81758 2.00000 6 -20.49642 2.00000 7 -20.08503 2.00000 8 -20.07166 2.00000 9 -19.76324 2.00000 10 -19.61639 2.00000 11 -19.55867 2.00000 12 -19.24147 2.00000 13 -19.19708 2.00000 14 -19.19314 2.00000 15 -19.07361 2.00000 16 -18.83835 2.00000 17 -18.47323 2.00000 18 -18.35706 2.00000 19 -18.28615 2.00000 20 -18.05817 2.00000 21 -17.91637 2.00000 22 -17.81241 2.00000 23 -17.64790 2.00000 24 -17.51147 2.00000 25 -17.47650 2.00000 26 -17.44782 2.00000 27 -17.39677 2.00000 28 -17.28034 2.00000 29 -16.71725 2.00000 30 -16.64617 2.00000 31 -15.83689 2.00000 32 -15.80319 2.00000 33 -15.79931 2.00000 34 -15.39329 2.00000 35 -15.35399 2.00000 36 -15.15634 2.00000 37 -15.05095 2.00000 38 -15.02644 2.00000 39 -14.90600 2.00000 40 -14.80470 2.00000 41 -14.52845 2.00000 42 -14.33265 2.00000 43 -14.27297 2.00000 44 -14.18357 2.00000 45 -13.63108 2.00000 46 -13.52323 2.00000 47 -13.38818 2.00000 48 -13.37168 2.00000 49 -13.09860 2.00000 50 -12.97519 2.00000 51 -12.88067 2.00000 52 -12.71038 2.00000 53 -12.55257 2.00000 54 -12.33478 2.00000 55 -12.30107 2.00000 56 -12.12697 2.00000 57 -12.04216 2.00000 58 -11.88945 2.00000 59 -11.82217 2.00000 60 -11.71120 2.00000 61 -11.68195 2.00000 62 -11.44095 2.00000 63 -11.15494 2.00000 64 -11.07516 2.00000 65 -11.05777 2.00000 66 -10.98640 2.00000 67 -10.85169 2.00000 68 -10.61128 2.00000 69 -10.57021 2.00000 70 -10.45592 2.00000 71 -10.40942 2.00000 72 -10.30462 2.00000 73 -10.26838 2.00000 74 -10.10220 2.00000 75 -10.09533 2.00000 76 -9.86698 2.00000 77 -9.79928 2.00000 78 -9.75272 2.00000 79 -9.73203 2.00000 80 -9.66485 2.00000 81 -9.50218 2.00000 82 -9.46122 2.00000 83 -9.41192 2.00000 84 -9.36678 2.00000 85 -9.35724 2.00000 86 -9.19009 2.00000 87 -9.16314 2.00000 88 -9.12645 2.00000 89 -9.07146 2.00000 90 -9.01936 2.00000 91 -8.83615 2.00000 92 -8.80796 2.00000 93 -8.78876 2.00000 94 -8.78679 2.00000 95 -8.78661 2.00000 96 -8.72138 2.00000 97 -8.60617 2.00000 98 -8.57120 2.00000 99 -8.53350 2.00000 100 -8.40272 2.00000 101 -8.33783 2.00000 102 -8.11665 2.00000 103 -8.01170 2.00000 104 -8.00198 2.00000 105 -7.92896 2.00000 106 -7.87694 2.00000 107 -7.82072 2.00000 108 -7.81272 2.00000 109 -7.80042 2.00000 110 -7.79728 2.00000 111 -7.75051 2.00000 112 -7.57754 2.00000 113 -7.50977 2.00000 114 -7.31560 2.00000 115 -7.11372 2.00000 116 -7.10151 2.00000 117 -7.03350 2.00000 118 -7.02654 2.00000 119 -7.02345 2.00000 120 -6.73640 2.00000 121 -6.65151 2.00000 122 -6.55659 2.00000 123 -6.54055 2.00000 124 -6.49929 2.00000 125 -6.20113 2.00000 126 -6.19502 2.00000 127 -5.75403 2.00000 128 -5.71249 2.00000 129 -5.62660 2.00000 130 -5.52263 2.00000 131 -5.46324 2.00000 132 -5.44447 2.00000 133 -5.27465 2.00000 134 -5.17143 2.00000 135 -4.98923 2.00000 136 -4.81993 2.00000 137 -4.43789 2.00000 138 -4.34600 2.00000 139 -3.20955 1.99916 140 -3.05412 0.00084 141 -2.13869 0.00000 142 -2.13424 0.00000 143 -1.92445 0.00000 144 -1.81441 0.00000 145 -1.29102 0.00000 146 -1.17003 0.00000 147 -1.10398 0.00000 148 -0.95239 0.00000 149 -0.92344 0.00000 150 -0.63538 0.00000 151 -0.58652 0.00000 152 -0.29970 0.00000 153 -0.27692 0.00000 Dipole Moment: [ 1.15818387e-06 1.48244048e-06 -4.73918762e-02] Forces in eV/Ang: 0 H 0.00214 0.00000 -0.00111 1 C 0.00101 0.00000 -0.00106 2 C 0.00108 0.00000 0.00091 3 C -0.00314 0.00000 0.00371 4 C 0.00257 0.00000 0.00878 5 C -0.00257 0.00000 0.00878 6 C 0.00314 0.00000 0.00371 7 C -0.00108 0.00000 0.00091 8 C -0.00101 0.00000 -0.00106 9 H -0.00214 0.00000 -0.00111 10 C 0.00197 0.00228 0.00605 11 C 0.00093 0.00244 -0.00193 12 C 0.00108 -0.00346 0.00245 13 C 0.00230 0.00024 0.00443 14 C -0.00014 -0.00107 0.00372 15 C 0.00002 0.00075 0.00196 16 C 0.00331 0.00047 0.00520 17 C -0.00065 -0.00333 0.00206 18 C 0.00065 -0.00333 0.00206 19 C -0.00331 0.00047 0.00520 20 C -0.00002 0.00075 0.00196 21 C 0.00014 -0.00107 0.00372 22 C -0.00230 0.00024 0.00443 23 C -0.00108 -0.00346 0.00245 24 C -0.00093 0.00244 -0.00193 25 C -0.00197 0.00228 0.00605 26 C -0.00143 0.00000 0.00664 27 C 0.00097 0.00151 0.00124 28 C 0.00215 0.00112 0.00428 29 C -0.00222 0.00000 0.00607 30 C -0.00586 0.00000 0.00070 31 C -0.00460 -0.00163 0.00307 32 C -0.00447 -0.00204 0.00327 33 C -0.00200 0.00000 0.00446 34 C 0.00200 0.00000 0.00446 35 C 0.00447 -0.00204 0.00327 36 C 0.00460 -0.00163 0.00307 37 C 0.00586 0.00000 0.00070 38 C 0.00222 0.00000 0.00607 39 C -0.00215 0.00112 0.00428 40 C -0.00097 0.00151 0.00124 41 C 0.00143 0.00000 0.00664 42 C 0.00197 -0.00228 0.00605 43 C 0.00097 -0.00151 0.00124 44 C 0.00215 -0.00112 0.00428 45 C 0.00230 -0.00024 0.00443 46 C -0.00014 0.00107 0.00372 47 C -0.00460 0.00163 0.00307 48 C -0.00447 0.00204 0.00327 49 C -0.00065 0.00333 0.00206 50 C 0.00065 0.00333 0.00206 51 C 0.00447 0.00204 0.00327 52 C 0.00460 0.00163 0.00307 53 C 0.00014 0.00107 0.00372 54 C -0.00230 -0.00024 0.00443 55 C -0.00215 -0.00112 0.00428 56 C -0.00097 -0.00151 0.00124 57 C -0.00197 -0.00228 0.00605 58 C 0.00093 -0.00244 -0.00193 59 C 0.00108 0.00346 0.00245 60 C 0.00002 -0.00075 0.00196 61 C 0.00331 -0.00047 0.00520 62 C -0.00331 -0.00047 0.00520 63 C -0.00002 -0.00075 0.00196 64 C -0.00108 0.00346 0.00245 65 C -0.00093 -0.00244 -0.00193 66 H 0.00445 0.00112 0.00417 67 H -0.00229 -0.00369 -0.00691 68 H 0.00074 0.00107 0.00415 69 H 0.00112 0.00459 -0.00142 70 H -0.00112 0.00459 -0.00142 71 H -0.00074 0.00107 0.00415 72 H 0.00229 -0.00369 -0.00691 73 H -0.00445 0.00112 0.00417 74 H -0.00445 -0.00112 0.00417 75 H 0.00229 0.00369 -0.00691 76 H -0.00074 -0.00107 0.00415 77 H -0.00112 -0.00459 -0.00142 78 H 0.00112 -0.00459 -0.00142 79 H 0.00074 -0.00107 0.00415 80 H -0.00229 0.00369 -0.00691 81 H 0.00445 -0.00112 0.00417 82 H 0.00219 -0.00010 -0.00137 83 H -0.00750 0.00000 0.01281 84 H 0.00219 0.00010 -0.00137 85 H -0.00219 0.00010 -0.00137 86 H 0.00750 0.00000 0.01281 87 H -0.00219 -0.00010 -0.00137 Positions: 0 H 8.4126 9.7118 8.2474 1 C 9.4846 9.7118 8.2923 2 C 10.7105 9.7118 8.3152 3 C 12.0656 9.7118 8.3288 4 C 13.3055 9.7118 8.3308 5 C 14.6513 9.7118 8.3308 6 C 15.8912 9.7118 8.3288 7 C 17.2463 9.7118 8.3152 8 C 18.4722 9.7118 8.2923 9 H 19.5442 9.7118 8.2474 10 C 6.0625 12.1823 5.1660 11 C 6.7558 13.3849 5.1763 12 C 8.1629 13.4004 5.1460 13 C 8.9163 12.2041 5.0980 14 C 10.3774 12.1957 5.0672 15 C 11.1240 13.3972 5.0957 16 C 12.5073 13.3957 5.0812 17 C 13.2518 12.1904 5.0372 18 C 14.7050 12.1904 5.0372 19 C 15.4495 13.3957 5.0812 20 C 16.8328 13.3972 5.0957 21 C 17.5794 12.1957 5.0672 22 C 19.0405 12.2041 5.0980 23 C 19.7939 13.4004 5.1460 24 C 21.2010 13.3849 5.1763 25 C 21.8943 12.1823 5.1660 26 C 6.0846 9.7118 5.1350 27 C 6.7705 10.9436 5.1277 28 C 8.2180 10.9515 5.0865 29 C 8.9371 9.7118 5.0481 30 C 10.3761 9.7118 5.0087 31 C 11.0924 10.9533 5.0163 32 C 12.5370 10.9522 5.0018 33 C 13.2600 9.7118 4.9792 34 C 14.6968 9.7118 4.9792 35 C 15.4199 10.9522 5.0018 36 C 16.8644 10.9533 5.0163 37 C 17.5807 9.7118 5.0087 38 C 19.0197 9.7118 5.0481 39 C 19.7389 10.9515 5.0865 40 C 21.1863 10.9436 5.1277 41 C 21.8722 9.7118 5.1350 42 C 6.0625 7.2414 5.1660 43 C 6.7705 8.4800 5.1277 44 C 8.2180 8.4721 5.0865 45 C 8.9163 7.2196 5.0980 46 C 10.3774 7.2279 5.0672 47 C 11.0924 8.4703 5.0163 48 C 12.5370 8.4714 5.0018 49 C 13.2518 7.2333 5.0372 50 C 14.7050 7.2333 5.0372 51 C 15.4199 8.4714 5.0018 52 C 16.8644 8.4703 5.0163 53 C 17.5794 7.2279 5.0672 54 C 19.0405 7.2196 5.0980 55 C 19.7389 8.4721 5.0865 56 C 21.1863 8.4800 5.1277 57 C 21.8943 7.2414 5.1660 58 C 6.7558 6.0387 5.1763 59 C 8.1629 6.0233 5.1460 60 C 11.1240 6.0265 5.0957 61 C 12.5073 6.0280 5.0812 62 C 15.4495 6.0280 5.0812 63 C 16.8328 6.0265 5.0957 64 C 19.7939 6.0233 5.1460 65 C 21.2010 6.0387 5.1763 66 H 6.2104 14.3330 5.2072 67 H 8.6605 14.3706 5.1604 68 H 10.6182 14.3624 5.1340 69 H 13.0145 14.3597 5.1108 70 H 14.9423 14.3597 5.1108 71 H 17.3386 14.3624 5.1340 72 H 19.2963 14.3706 5.1604 73 H 21.7465 14.3330 5.2072 74 H 21.7465 5.0906 5.2072 75 H 19.2963 5.0531 5.1604 76 H 17.3386 5.0612 5.1340 77 H 14.9423 5.0639 5.1108 78 H 13.0145 5.0639 5.1108 79 H 10.6182 5.0612 5.1340 80 H 8.6605 5.0531 5.1604 81 H 6.2104 5.0906 5.2072 82 H 4.9684 7.2556 5.1921 83 H 4.9895 9.7118 5.1543 84 H 4.9684 12.1681 5.1921 85 H 22.9884 12.1681 5.1921 86 H 22.9673 9.7118 5.1543 87 H 22.9884 7.2556 5.1921 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:39:52 -1.91 -935.141682 3 7 iter: 2 00:40:08 -2.98 -2.49 -935.173853 3 6 iter: 3 00:40:22 -3.54 -2.84 -935.171812 2 3 iter: 4 00:40:37 -4.28 -3.41 -935.174534 2 4 iter: 5 00:40:52 -5.00 -3.64 -935.175923 2 2 iter: 6 00:41:07 -5.65 -3.99 -935.175669 2 2 iter: 7 00:41:21 -6.24 -4.33 -935.175349 2 2 iter: 8 00:41:36 -6.77 -4.78 -935.175392 1 2 iter: 9 00:41:50 -7.32 -5.05 -935.175532 1 1 iter: 10 00:42:05 -7.88 -5.33 -935.175339 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.852610 Potential: -716.005470 External: +0.000000 XC: -889.054774 Entropy (-ST): -0.000150 Local: +7.032370 ------------------------- Free Energy: -935.175414 Zero Kelvin: -935.175339 Fermi Level: -3.13180 Band Eigenvalues Occupancy 0 -21.91880 2.00000 1 -21.68653 2.00000 2 -21.31632 2.00000 3 -21.08496 2.00000 4 -20.84715 2.00000 5 -20.81749 2.00000 6 -20.49693 2.00000 7 -20.08523 2.00000 8 -20.07148 2.00000 9 -19.76370 2.00000 10 -19.61599 2.00000 11 -19.55882 2.00000 12 -19.24136 2.00000 13 -19.19714 2.00000 14 -19.19357 2.00000 15 -19.07338 2.00000 16 -18.83846 2.00000 17 -18.47324 2.00000 18 -18.35687 2.00000 19 -18.28629 2.00000 20 -18.05896 2.00000 21 -17.91637 2.00000 22 -17.81293 2.00000 23 -17.64842 2.00000 24 -17.51142 2.00000 25 -17.47572 2.00000 26 -17.44839 2.00000 27 -17.39672 2.00000 28 -17.28030 2.00000 29 -16.71653 2.00000 30 -16.64690 2.00000 31 -15.83716 2.00000 32 -15.80322 2.00000 33 -15.79913 2.00000 34 -15.39327 2.00000 35 -15.35414 2.00000 36 -15.15589 2.00000 37 -15.05129 2.00000 38 -15.02704 2.00000 39 -14.90570 2.00000 40 -14.80537 2.00000 41 -14.52794 2.00000 42 -14.33215 2.00000 43 -14.27258 2.00000 44 -14.18346 2.00000 45 -13.63036 2.00000 46 -13.52362 2.00000 47 -13.38863 2.00000 48 -13.37108 2.00000 49 -13.09822 2.00000 50 -12.97496 2.00000 51 -12.88175 2.00000 52 -12.71109 2.00000 53 -12.55212 2.00000 54 -12.33506 2.00000 55 -12.30133 2.00000 56 -12.12636 2.00000 57 -12.04158 2.00000 58 -11.88906 2.00000 59 -11.82206 2.00000 60 -11.71030 2.00000 61 -11.68206 2.00000 62 -11.44125 2.00000 63 -11.15648 2.00000 64 -11.07463 2.00000 65 -11.05758 2.00000 66 -10.98533 2.00000 67 -10.85306 2.00000 68 -10.61211 2.00000 69 -10.56918 2.00000 70 -10.45579 2.00000 71 -10.40940 2.00000 72 -10.30602 2.00000 73 -10.26867 2.00000 74 -10.10101 2.00000 75 -10.09538 2.00000 76 -9.86591 2.00000 77 -9.79913 2.00000 78 -9.75238 2.00000 79 -9.73304 2.00000 80 -9.66512 2.00000 81 -9.50160 2.00000 82 -9.46200 2.00000 83 -9.41085 2.00000 84 -9.36657 2.00000 85 -9.35669 2.00000 86 -9.18983 2.00000 87 -9.16375 2.00000 88 -9.12682 2.00000 89 -9.07235 2.00000 90 -9.01850 2.00000 91 -8.83634 2.00000 92 -8.80711 2.00000 93 -8.78863 2.00000 94 -8.78786 2.00000 95 -8.78639 2.00000 96 -8.72086 2.00000 97 -8.60574 2.00000 98 -8.57104 2.00000 99 -8.53404 2.00000 100 -8.40309 2.00000 101 -8.33768 2.00000 102 -8.11610 2.00000 103 -8.01266 2.00000 104 -8.00155 2.00000 105 -7.92887 2.00000 106 -7.87729 2.00000 107 -7.81967 2.00000 108 -7.81197 2.00000 109 -7.80037 2.00000 110 -7.79734 2.00000 111 -7.75052 2.00000 112 -7.57826 2.00000 113 -7.51025 2.00000 114 -7.31576 2.00000 115 -7.11410 2.00000 116 -7.10048 2.00000 117 -7.03404 2.00000 118 -7.02645 2.00000 119 -7.02368 2.00000 120 -6.73567 2.00000 121 -6.65220 2.00000 122 -6.55665 2.00000 123 -6.54086 2.00000 124 -6.49959 2.00000 125 -6.20105 2.00000 126 -6.19480 2.00000 127 -5.75460 2.00000 128 -5.71276 2.00000 129 -5.62685 2.00000 130 -5.52266 2.00000 131 -5.46351 2.00000 132 -5.44359 2.00000 133 -5.27452 2.00000 134 -5.17126 2.00000 135 -4.98945 2.00000 136 -4.82059 2.00000 137 -4.43732 2.00000 138 -4.34636 2.00000 139 -3.20937 1.99914 140 -3.05424 0.00086 141 -2.13905 0.00000 142 -2.13457 0.00000 143 -1.92401 0.00000 144 -1.81452 0.00000 145 -1.29081 0.00000 146 -1.16992 0.00000 147 -1.10421 0.00000 148 -0.95211 0.00000 149 -0.92308 0.00000 150 -0.63555 0.00000 151 -0.58613 0.00000 152 -0.29944 0.00000 153 -0.27643 0.00000 Dipole Moment: [ 1.15806019e-06 1.48452477e-06 -4.85207446e-02] Forces in eV/Ang: 0 H 0.00767 0.00000 -0.00004 1 C -0.00587 0.00000 -0.00563 2 C 0.00898 0.00000 0.00021 3 C 0.00287 0.00000 0.00023 4 C -0.00387 0.00000 0.00145 5 C 0.00387 0.00000 0.00145 6 C -0.00287 0.00000 0.00023 7 C -0.00898 0.00000 0.00021 8 C 0.00587 0.00000 -0.00563 9 H -0.00767 0.00000 -0.00004 10 C 0.00115 0.00070 0.00669 11 C 0.00076 0.00339 -0.00704 12 C -0.00074 -0.00193 0.00200 13 C 0.00380 -0.00185 0.00900 14 C -0.00082 0.00051 -0.00044 15 C 0.00171 0.00014 -0.00142 16 C 0.00424 -0.00015 0.00672 17 C -0.00036 -0.00557 -0.00051 18 C 0.00036 -0.00557 -0.00051 19 C -0.00424 -0.00015 0.00672 20 C -0.00171 0.00014 -0.00142 21 C 0.00082 0.00051 -0.00044 22 C -0.00380 -0.00185 0.00900 23 C 0.00074 -0.00193 0.00200 24 C -0.00076 0.00339 -0.00704 25 C -0.00115 0.00070 0.00669 26 C -0.00030 0.00000 0.00752 27 C 0.00241 0.00072 -0.00008 28 C 0.00275 0.00191 0.00154 29 C -0.00241 0.00000 0.01092 30 C -0.00748 0.00000 -0.00282 31 C -0.00718 -0.00281 0.00469 32 C -0.00730 -0.00299 0.00025 33 C -0.00231 0.00000 0.00984 34 C 0.00231 0.00000 0.00984 35 C 0.00730 -0.00299 0.00025 36 C 0.00718 -0.00281 0.00469 37 C 0.00748 0.00000 -0.00282 38 C 0.00241 0.00000 0.01092 39 C -0.00275 0.00191 0.00154 40 C -0.00241 0.00072 -0.00008 41 C 0.00030 0.00000 0.00752 42 C 0.00115 -0.00070 0.00669 43 C 0.00241 -0.00072 -0.00008 44 C 0.00275 -0.00191 0.00154 45 C 0.00380 0.00185 0.00900 46 C -0.00082 -0.00051 -0.00044 47 C -0.00718 0.00281 0.00469 48 C -0.00730 0.00299 0.00025 49 C -0.00036 0.00557 -0.00051 50 C 0.00036 0.00557 -0.00051 51 C 0.00730 0.00299 0.00025 52 C 0.00718 0.00281 0.00469 53 C 0.00082 -0.00051 -0.00044 54 C -0.00380 0.00185 0.00900 55 C -0.00275 -0.00191 0.00154 56 C -0.00241 -0.00072 -0.00008 57 C -0.00115 -0.00070 0.00669 58 C 0.00076 -0.00339 -0.00704 59 C -0.00074 0.00193 0.00200 60 C 0.00171 -0.00014 -0.00142 61 C 0.00424 0.00015 0.00672 62 C -0.00424 0.00015 0.00672 63 C -0.00171 -0.00014 -0.00142 64 C 0.00074 0.00193 0.00200 65 C -0.00076 -0.00339 -0.00704 66 H -0.00195 0.00354 0.00630 67 H -0.00124 -0.00487 -0.00596 68 H -0.00344 -0.00244 0.00459 69 H 0.00109 0.00384 -0.00196 70 H -0.00109 0.00384 -0.00196 71 H 0.00344 -0.00244 0.00459 72 H 0.00124 -0.00487 -0.00596 73 H 0.00195 0.00354 0.00630 74 H 0.00195 -0.00354 0.00630 75 H 0.00124 0.00487 -0.00596 76 H 0.00344 0.00244 0.00459 77 H -0.00109 -0.00384 -0.00196 78 H 0.00109 -0.00384 -0.00196 79 H -0.00344 0.00244 0.00459 80 H -0.00124 0.00487 -0.00596 81 H -0.00195 -0.00354 0.00630 82 H 0.00278 -0.00341 -0.00006 83 H -0.00484 0.00000 0.01272 84 H 0.00278 0.00341 -0.00006 85 H -0.00278 0.00341 -0.00006 86 H 0.00484 0.00000 0.01272 87 H -0.00278 -0.00341 -0.00006 Positions: 0 H 8.4125 9.7118 8.2481 1 C 9.4845 9.7118 8.2934 2 C 10.7104 9.7118 8.3164 3 C 12.0656 9.7118 8.3304 4 C 13.3055 9.7118 8.3334 5 C 14.6513 9.7118 8.3334 6 C 15.8913 9.7118 8.3304 7 C 17.2464 9.7118 8.3164 8 C 18.4723 9.7118 8.2934 9 H 19.5443 9.7118 8.2481 10 C 6.0626 12.1823 5.1670 11 C 6.7559 13.3849 5.1767 12 C 8.1630 13.4003 5.1464 13 C 8.9165 12.2040 5.0986 14 C 10.3775 12.1957 5.0679 15 C 11.1241 13.3973 5.0967 16 C 12.5074 13.3956 5.0821 17 C 13.2518 12.1903 5.0376 18 C 14.7050 12.1903 5.0376 19 C 15.4494 13.3956 5.0821 20 C 16.8327 13.3973 5.0967 21 C 17.5793 12.1957 5.0679 22 C 19.0404 12.2040 5.0986 23 C 19.7939 13.4003 5.1464 24 C 21.2009 13.3849 5.1767 25 C 21.8943 12.1823 5.1670 26 C 6.0846 9.7118 5.1365 27 C 6.7706 10.9436 5.1288 28 C 8.2181 10.9516 5.0872 29 C 8.9372 9.7118 5.0487 30 C 10.3761 9.7118 5.0089 31 C 11.0924 10.9533 5.0166 32 C 12.5369 10.9522 5.0020 33 C 13.2600 9.7118 4.9792 34 C 14.6968 9.7118 4.9792 35 C 15.4199 10.9522 5.0020 36 C 16.8644 10.9533 5.0166 37 C 17.5807 9.7118 5.0089 38 C 19.0196 9.7118 5.0487 39 C 19.7387 10.9516 5.0872 40 C 21.1862 10.9436 5.1288 41 C 21.8722 9.7118 5.1365 42 C 6.0626 7.2414 5.1670 43 C 6.7706 8.4800 5.1288 44 C 8.2181 8.4721 5.0872 45 C 8.9165 7.2196 5.0986 46 C 10.3775 7.2279 5.0679 47 C 11.0924 8.4704 5.0166 48 C 12.5369 8.4715 5.0020 49 C 13.2518 7.2333 5.0376 50 C 14.7050 7.2333 5.0376 51 C 15.4199 8.4715 5.0020 52 C 16.8644 8.4704 5.0166 53 C 17.5793 7.2279 5.0679 54 C 19.0404 7.2196 5.0986 55 C 19.7387 8.4721 5.0872 56 C 21.1862 8.4800 5.1288 57 C 21.8943 7.2414 5.1670 58 C 6.7559 6.0388 5.1767 59 C 8.1630 6.0234 5.1464 60 C 11.1241 6.0264 5.0967 61 C 12.5074 6.0280 5.0821 62 C 15.4494 6.0280 5.0821 63 C 16.8327 6.0264 5.0967 64 C 19.7939 6.0234 5.1464 65 C 21.2009 6.0388 5.1767 66 H 6.2108 14.3331 5.2070 67 H 8.6605 14.3705 5.1601 68 H 10.6186 14.3627 5.1356 69 H 13.0146 14.3598 5.1119 70 H 14.9422 14.3598 5.1119 71 H 17.3383 14.3627 5.1356 72 H 19.2963 14.3705 5.1601 73 H 21.7460 14.3331 5.2070 74 H 21.7460 5.0905 5.2070 75 H 19.2963 5.0532 5.1601 76 H 17.3383 5.0610 5.1356 77 H 14.9422 5.0639 5.1119 78 H 13.0146 5.0639 5.1119 79 H 10.6186 5.0610 5.1356 80 H 8.6605 5.0532 5.1601 81 H 6.2108 5.0905 5.2070 82 H 4.9684 7.2559 5.1928 83 H 4.9894 9.7118 5.1559 84 H 4.9684 12.1678 5.1928 85 H 22.9884 12.1678 5.1928 86 H 22.9674 9.7118 5.1559 87 H 22.9884 7.2559 5.1928 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:42:22 -2.12 -935.154410 3 6 iter: 2 00:42:37 -3.19 -2.61 -935.175308 3 3 iter: 3 00:42:52 -3.71 -2.97 -935.173056 3 4 iter: 4 00:43:06 -4.48 -3.53 -935.176370 2 2 iter: 5 00:43:21 -5.16 -3.77 -935.176487 2 2 iter: 6 00:43:36 -5.86 -4.14 -935.175840 2 2 iter: 7 00:43:50 -6.43 -4.54 -935.176033 2 2 iter: 8 00:44:05 -7.04 -4.97 -935.176212 1 1 iter: 9 00:44:19 -7.64 -5.16 -935.176101 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.846750 Potential: -716.002998 External: +0.000000 XC: -889.052341 Entropy (-ST): -0.000151 Local: +7.032563 ------------------------- Free Energy: -935.176176 Zero Kelvin: -935.176101 Fermi Level: -3.13170 Band Eigenvalues Occupancy 0 -21.91897 2.00000 1 -21.68672 2.00000 2 -21.31633 2.00000 3 -21.08501 2.00000 4 -20.84732 2.00000 5 -20.81743 2.00000 6 -20.49709 2.00000 7 -20.08517 2.00000 8 -20.07151 2.00000 9 -19.76361 2.00000 10 -19.61592 2.00000 11 -19.55888 2.00000 12 -19.24140 2.00000 13 -19.19719 2.00000 14 -19.19353 2.00000 15 -19.07332 2.00000 16 -18.83842 2.00000 17 -18.47340 2.00000 18 -18.35689 2.00000 19 -18.28639 2.00000 20 -18.05905 2.00000 21 -17.91632 2.00000 22 -17.81296 2.00000 23 -17.64841 2.00000 24 -17.51150 2.00000 25 -17.47565 2.00000 26 -17.44844 2.00000 27 -17.39678 2.00000 28 -17.28041 2.00000 29 -16.71637 2.00000 30 -16.64693 2.00000 31 -15.83714 2.00000 32 -15.80311 2.00000 33 -15.79912 2.00000 34 -15.39316 2.00000 35 -15.35431 2.00000 36 -15.15570 2.00000 37 -15.05133 2.00000 38 -15.02732 2.00000 39 -14.90561 2.00000 40 -14.80552 2.00000 41 -14.52783 2.00000 42 -14.33225 2.00000 43 -14.27237 2.00000 44 -14.18354 2.00000 45 -13.63007 2.00000 46 -13.52354 2.00000 47 -13.38871 2.00000 48 -13.37102 2.00000 49 -13.09804 2.00000 50 -12.97482 2.00000 51 -12.88194 2.00000 52 -12.71124 2.00000 53 -12.55194 2.00000 54 -12.33506 2.00000 55 -12.30147 2.00000 56 -12.12644 2.00000 57 -12.04164 2.00000 58 -11.88897 2.00000 59 -11.82218 2.00000 60 -11.71000 2.00000 61 -11.68211 2.00000 62 -11.44132 2.00000 63 -11.15678 2.00000 64 -11.07437 2.00000 65 -11.05765 2.00000 66 -10.98494 2.00000 67 -10.85319 2.00000 68 -10.61238 2.00000 69 -10.56916 2.00000 70 -10.45564 2.00000 71 -10.40946 2.00000 72 -10.30634 2.00000 73 -10.26856 2.00000 74 -10.10066 2.00000 75 -10.09524 2.00000 76 -9.86563 2.00000 77 -9.79920 2.00000 78 -9.75218 2.00000 79 -9.73327 2.00000 80 -9.66523 2.00000 81 -9.50164 2.00000 82 -9.46203 2.00000 83 -9.41059 2.00000 84 -9.36639 2.00000 85 -9.35652 2.00000 86 -9.18989 2.00000 87 -9.16351 2.00000 88 -9.12673 2.00000 89 -9.07255 2.00000 90 -9.01823 2.00000 91 -8.83641 2.00000 92 -8.80674 2.00000 93 -8.78861 2.00000 94 -8.78785 2.00000 95 -8.78627 2.00000 96 -8.72080 2.00000 97 -8.60565 2.00000 98 -8.57115 2.00000 99 -8.53406 2.00000 100 -8.40323 2.00000 101 -8.33754 2.00000 102 -8.11617 2.00000 103 -8.01267 2.00000 104 -8.00134 2.00000 105 -7.92868 2.00000 106 -7.87729 2.00000 107 -7.81965 2.00000 108 -7.81197 2.00000 109 -7.80034 2.00000 110 -7.79764 2.00000 111 -7.75060 2.00000 112 -7.57857 2.00000 113 -7.50997 2.00000 114 -7.31603 2.00000 115 -7.11441 2.00000 116 -7.10030 2.00000 117 -7.03396 2.00000 118 -7.02639 2.00000 119 -7.02357 2.00000 120 -6.73576 2.00000 121 -6.65219 2.00000 122 -6.55663 2.00000 123 -6.54105 2.00000 124 -6.49980 2.00000 125 -6.20108 2.00000 126 -6.19479 2.00000 127 -5.75468 2.00000 128 -5.71303 2.00000 129 -5.62684 2.00000 130 -5.52256 2.00000 131 -5.46349 2.00000 132 -5.44329 2.00000 133 -5.27449 2.00000 134 -5.17116 2.00000 135 -4.98962 2.00000 136 -4.82122 2.00000 137 -4.43714 2.00000 138 -4.34633 2.00000 139 -3.20922 1.99914 140 -3.05419 0.00086 141 -2.13919 0.00000 142 -2.13472 0.00000 143 -1.92388 0.00000 144 -1.81467 0.00000 145 -1.29065 0.00000 146 -1.16986 0.00000 147 -1.10451 0.00000 148 -0.95212 0.00000 149 -0.92290 0.00000 150 -0.63554 0.00000 151 -0.58594 0.00000 152 -0.29942 0.00000 153 -0.27623 0.00000 Dipole Moment: [ 1.15713942e-06 1.48386176e-06 -4.88808246e-02] Forces in eV/Ang: 0 H 0.00765 0.00000 0.00019 1 C -0.00582 0.00000 -0.00573 2 C 0.01177 0.00000 -0.00233 3 C 0.00449 0.00000 -0.00655 4 C -0.00388 0.00000 -0.00476 5 C 0.00388 0.00000 -0.00476 6 C -0.00449 0.00000 -0.00655 7 C -0.01177 0.00000 -0.00233 8 C 0.00582 0.00000 -0.00573 9 H -0.00765 0.00000 0.00019 10 C 0.00169 0.00006 0.00507 11 C -0.00040 0.00350 -0.00664 12 C 0.00010 -0.00151 0.00054 13 C 0.00173 -0.00141 0.00897 14 C 0.00084 0.00132 -0.00090 15 C 0.00278 -0.00032 -0.00103 16 C 0.00378 -0.00065 0.00548 17 C -0.00112 -0.00431 -0.00074 18 C 0.00112 -0.00431 -0.00074 19 C -0.00378 -0.00065 0.00548 20 C -0.00278 -0.00032 -0.00103 21 C -0.00084 0.00132 -0.00090 22 C -0.00173 -0.00141 0.00897 23 C -0.00010 -0.00151 0.00054 24 C 0.00040 0.00350 -0.00664 25 C -0.00169 0.00006 0.00507 26 C -0.00006 0.00000 0.00789 27 C 0.00077 -0.00014 0.00050 28 C 0.00128 0.00107 0.00194 29 C -0.00340 0.00000 0.01080 30 C -0.00687 0.00000 -0.00136 31 C -0.00698 -0.00169 0.00438 32 C -0.00554 -0.00229 0.00037 33 C -0.00195 0.00000 0.01106 34 C 0.00195 0.00000 0.01106 35 C 0.00554 -0.00229 0.00037 36 C 0.00698 -0.00169 0.00438 37 C 0.00687 0.00000 -0.00136 38 C 0.00340 0.00000 0.01080 39 C -0.00128 0.00107 0.00194 40 C -0.00077 -0.00014 0.00050 41 C 0.00006 0.00000 0.00789 42 C 0.00169 -0.00006 0.00507 43 C 0.00077 0.00014 0.00050 44 C 0.00128 -0.00107 0.00194 45 C 0.00173 0.00141 0.00897 46 C 0.00084 -0.00132 -0.00090 47 C -0.00698 0.00169 0.00438 48 C -0.00554 0.00229 0.00037 49 C -0.00112 0.00431 -0.00074 50 C 0.00112 0.00431 -0.00074 51 C 0.00554 0.00229 0.00037 52 C 0.00698 0.00169 0.00438 53 C -0.00084 -0.00132 -0.00090 54 C -0.00173 0.00141 0.00897 55 C -0.00128 -0.00107 0.00194 56 C -0.00077 0.00014 0.00050 57 C -0.00169 -0.00006 0.00507 58 C -0.00040 -0.00350 -0.00664 59 C 0.00010 0.00151 0.00054 60 C 0.00278 0.00032 -0.00103 61 C 0.00378 0.00065 0.00548 62 C -0.00378 0.00065 0.00548 63 C -0.00278 0.00032 -0.00103 64 C -0.00010 0.00151 0.00054 65 C 0.00040 -0.00350 -0.00664 66 H -0.00384 0.00401 0.00652 67 H -0.00004 -0.00364 -0.00550 68 H -0.00457 -0.00406 0.00370 69 H 0.00095 0.00235 -0.00246 70 H -0.00095 0.00235 -0.00246 71 H 0.00457 -0.00406 0.00370 72 H 0.00004 -0.00364 -0.00550 73 H 0.00384 0.00401 0.00652 74 H 0.00384 -0.00401 0.00652 75 H 0.00004 0.00364 -0.00550 76 H 0.00457 0.00406 0.00370 77 H -0.00095 -0.00235 -0.00246 78 H 0.00095 -0.00235 -0.00246 79 H -0.00457 0.00406 0.00370 80 H -0.00004 0.00364 -0.00550 81 H -0.00384 -0.00401 0.00652 82 H 0.00290 -0.00459 0.00121 83 H -0.00137 0.00000 0.01277 84 H 0.00290 0.00459 0.00121 85 H -0.00290 0.00459 0.00121 86 H 0.00137 0.00000 0.01277 87 H -0.00290 -0.00459 0.00121 Positions: 0 H 8.4127 9.7118 8.2488 1 C 9.4846 9.7118 8.2943 2 C 10.7105 9.7118 8.3175 3 C 12.0656 9.7118 8.3318 4 C 13.3056 9.7118 8.3358 5 C 14.6513 9.7118 8.3358 6 C 15.8912 9.7118 8.3318 7 C 17.2463 9.7118 8.3175 8 C 18.4722 9.7118 8.2943 9 H 19.5442 9.7118 8.2488 10 C 6.0624 12.1822 5.1680 11 C 6.7558 13.3847 5.1768 12 C 8.1629 13.3999 5.1467 13 C 8.9165 12.2039 5.0993 14 C 10.3775 12.1957 5.0685 15 C 11.1242 13.3972 5.0977 16 C 12.5075 13.3955 5.0830 17 C 13.2518 12.1901 5.0379 18 C 14.7051 12.1901 5.0379 19 C 15.4493 13.3955 5.0830 20 C 16.8326 13.3972 5.0977 21 C 17.5793 12.1957 5.0685 22 C 19.0403 12.2039 5.0993 23 C 19.7940 13.3999 5.1467 24 C 21.2010 13.3847 5.1768 25 C 21.8944 12.1822 5.1680 26 C 6.0845 9.7118 5.1381 27 C 6.7706 10.9436 5.1299 28 C 8.2181 10.9515 5.0879 29 C 8.9371 9.7118 5.0495 30 C 10.3758 9.7118 5.0091 31 C 11.0922 10.9532 5.0169 32 C 12.5367 10.9521 5.0021 33 C 13.2599 9.7118 4.9793 34 C 14.6969 9.7118 4.9793 35 C 15.4201 10.9521 5.0021 36 C 16.8647 10.9532 5.0169 37 C 17.5810 9.7118 5.0091 38 C 19.0197 9.7118 5.0495 39 C 19.7387 10.9515 5.0879 40 C 21.1862 10.9436 5.1299 41 C 21.8723 9.7118 5.1381 42 C 6.0624 7.2415 5.1680 43 C 6.7706 8.4800 5.1299 44 C 8.2181 8.4721 5.0879 45 C 8.9165 7.2198 5.0993 46 C 10.3775 7.2279 5.0685 47 C 11.0922 8.4705 5.0169 48 C 12.5367 8.4716 5.0021 49 C 13.2518 7.2335 5.0379 50 C 14.7051 7.2335 5.0379 51 C 15.4201 8.4716 5.0021 52 C 16.8647 8.4705 5.0169 53 C 17.5793 7.2279 5.0685 54 C 19.0403 7.2198 5.0993 55 C 19.7387 8.4721 5.0879 56 C 21.1862 8.4800 5.1299 57 C 21.8944 7.2415 5.1680 58 C 6.7558 6.0389 5.1768 59 C 8.1629 6.0237 5.1467 60 C 11.1242 6.0264 5.0977 61 C 12.5075 6.0281 5.0830 62 C 15.4493 6.0281 5.0830 63 C 16.8326 6.0264 5.0977 64 C 19.7940 6.0237 5.1467 65 C 21.2010 6.0389 5.1768 66 H 6.2109 14.3331 5.2071 67 H 8.6603 14.3701 5.1597 68 H 10.6187 14.3627 5.1372 69 H 13.0146 14.3598 5.1129 70 H 14.9422 14.3598 5.1129 71 H 17.3381 14.3627 5.1372 72 H 19.2966 14.3701 5.1597 73 H 21.7459 14.3331 5.2071 74 H 21.7459 5.0905 5.2071 75 H 19.2966 5.0535 5.1597 76 H 17.3381 5.0609 5.1372 77 H 14.9422 5.0639 5.1129 78 H 13.0146 5.0639 5.1129 79 H 10.6187 5.0609 5.1372 80 H 8.6603 5.0535 5.1597 81 H 6.2109 5.0905 5.2071 82 H 4.9683 7.2561 5.1934 83 H 4.9892 9.7118 5.1580 84 H 4.9683 12.1676 5.1934 85 H 22.9885 12.1676 5.1934 86 H 22.9676 9.7118 5.1580 87 H 22.9885 7.2561 5.1934 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:44:36 -2.15 -935.156370 3 6 iter: 2 00:44:51 -3.22 -2.62 -935.176386 1 4 iter: 3 00:45:06 -3.76 -2.98 -935.173928 3 4 iter: 4 00:45:21 -4.45 -3.50 -935.176739 2 3 iter: 5 00:45:36 -5.07 -3.74 -935.177354 2 2 iter: 6 00:45:50 -5.75 -4.12 -935.176378 2 2 iter: 7 00:46:05 -6.30 -4.49 -935.176583 2 2 iter: 8 00:46:19 -6.82 -4.71 -935.176612 1 2 iter: 9 00:46:34 -7.47 -5.09 -935.176490 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.916098 Potential: -716.059422 External: +0.000000 XC: -889.066206 Entropy (-ST): -0.000150 Local: +7.033115 ------------------------- Free Energy: -935.176565 Zero Kelvin: -935.176490 Fermi Level: -3.13153 Band Eigenvalues Occupancy 0 -21.91923 2.00000 1 -21.68732 2.00000 2 -21.31655 2.00000 3 -21.08497 2.00000 4 -20.84763 2.00000 5 -20.81758 2.00000 6 -20.49731 2.00000 7 -20.08519 2.00000 8 -20.07181 2.00000 9 -19.76343 2.00000 10 -19.61626 2.00000 11 -19.55912 2.00000 12 -19.24174 2.00000 13 -19.19729 2.00000 14 -19.19353 2.00000 15 -19.07353 2.00000 16 -18.83841 2.00000 17 -18.47377 2.00000 18 -18.35728 2.00000 19 -18.28664 2.00000 20 -18.05890 2.00000 21 -17.91622 2.00000 22 -17.81285 2.00000 23 -17.64834 2.00000 24 -17.51174 2.00000 25 -17.47617 2.00000 26 -17.44827 2.00000 27 -17.39683 2.00000 28 -17.28070 2.00000 29 -16.71665 2.00000 30 -16.64678 2.00000 31 -15.83708 2.00000 32 -15.80304 2.00000 33 -15.79960 2.00000 34 -15.39316 2.00000 35 -15.35446 2.00000 36 -15.15576 2.00000 37 -15.05143 2.00000 38 -15.02731 2.00000 39 -14.90584 2.00000 40 -14.80569 2.00000 41 -14.52819 2.00000 42 -14.33266 2.00000 43 -14.27239 2.00000 44 -14.18353 2.00000 45 -13.63009 2.00000 46 -13.52331 2.00000 47 -13.38870 2.00000 48 -13.37147 2.00000 49 -13.09800 2.00000 50 -12.97475 2.00000 51 -12.88185 2.00000 52 -12.71137 2.00000 53 -12.55185 2.00000 54 -12.33504 2.00000 55 -12.30183 2.00000 56 -12.12695 2.00000 57 -12.04213 2.00000 58 -11.88912 2.00000 59 -11.82249 2.00000 60 -11.71004 2.00000 61 -11.68226 2.00000 62 -11.44118 2.00000 63 -11.15681 2.00000 64 -11.07406 2.00000 65 -11.05784 2.00000 66 -10.98497 2.00000 67 -10.85302 2.00000 68 -10.61255 2.00000 69 -10.56960 2.00000 70 -10.45544 2.00000 71 -10.40971 2.00000 72 -10.30648 2.00000 73 -10.26831 2.00000 74 -10.10066 2.00000 75 -10.09521 2.00000 76 -9.86566 2.00000 77 -9.79959 2.00000 78 -9.75215 2.00000 79 -9.73330 2.00000 80 -9.66537 2.00000 81 -9.50208 2.00000 82 -9.46179 2.00000 83 -9.41064 2.00000 84 -9.36642 2.00000 85 -9.35633 2.00000 86 -9.19023 2.00000 87 -9.16303 2.00000 88 -9.12657 2.00000 89 -9.07262 2.00000 90 -9.01795 2.00000 91 -8.83658 2.00000 92 -8.80653 2.00000 93 -8.78845 2.00000 94 -8.78757 2.00000 95 -8.78641 2.00000 96 -8.72080 2.00000 97 -8.60595 2.00000 98 -8.57158 2.00000 99 -8.53401 2.00000 100 -8.40337 2.00000 101 -8.33760 2.00000 102 -8.11626 2.00000 103 -8.01245 2.00000 104 -8.00142 2.00000 105 -7.92863 2.00000 106 -7.87736 2.00000 107 -7.81981 2.00000 108 -7.81194 2.00000 109 -7.80047 2.00000 110 -7.79801 2.00000 111 -7.75080 2.00000 112 -7.57874 2.00000 113 -7.50956 2.00000 114 -7.31642 2.00000 115 -7.11468 2.00000 116 -7.10057 2.00000 117 -7.03389 2.00000 118 -7.02639 2.00000 119 -7.02342 2.00000 120 -6.73596 2.00000 121 -6.65213 2.00000 122 -6.55658 2.00000 123 -6.54125 2.00000 124 -6.50005 2.00000 125 -6.20126 2.00000 126 -6.19514 2.00000 127 -5.75453 2.00000 128 -5.71318 2.00000 129 -5.62664 2.00000 130 -5.52233 2.00000 131 -5.46328 2.00000 132 -5.44355 2.00000 133 -5.27470 2.00000 134 -5.17111 2.00000 135 -4.98956 2.00000 136 -4.82167 2.00000 137 -4.43731 2.00000 138 -4.34615 2.00000 139 -3.20908 1.99914 140 -3.05398 0.00086 141 -2.13950 0.00000 142 -2.13500 0.00000 143 -1.92389 0.00000 144 -1.81454 0.00000 145 -1.29052 0.00000 146 -1.16988 0.00000 147 -1.10460 0.00000 148 -0.95198 0.00000 149 -0.92285 0.00000 150 -0.63553 0.00000 151 -0.58590 0.00000 152 -0.29931 0.00000 153 -0.27624 0.00000 Dipole Moment: [ 1.16089083e-06 1.48515959e-06 -4.95415451e-02] Forces in eV/Ang: 0 H 0.00478 0.00000 0.00022 1 C -0.00067 0.00000 -0.00479 2 C 0.00850 0.00000 -0.00446 3 C 0.00641 0.00000 -0.01105 4 C -0.00372 0.00000 -0.00992 5 C 0.00372 0.00000 -0.00992 6 C -0.00641 0.00000 -0.01105 7 C -0.00850 0.00000 -0.00446 8 C 0.00067 0.00000 -0.00479 9 H -0.00478 0.00000 0.00022 10 C 0.00124 0.00084 0.00262 11 C -0.00052 0.00227 -0.00332 12 C -0.00045 0.00107 -0.00124 13 C -0.00029 -0.00070 0.00704 14 C 0.00129 0.00211 0.00044 15 C 0.00275 -0.00048 0.00062 16 C 0.00219 -0.00031 0.00318 17 C -0.00044 -0.00154 0.00014 18 C 0.00044 -0.00154 0.00014 19 C -0.00219 -0.00031 0.00318 20 C -0.00275 -0.00048 0.00062 21 C -0.00129 0.00211 0.00044 22 C 0.00029 -0.00070 0.00704 23 C 0.00045 0.00107 -0.00124 24 C 0.00052 0.00227 -0.00332 25 C -0.00124 0.00084 0.00262 26 C -0.00108 0.00000 0.00804 27 C -0.00073 -0.00083 0.00252 28 C -0.00207 0.00017 0.00381 29 C -0.00340 0.00000 0.00873 30 C -0.00483 0.00000 0.00255 31 C -0.00387 -0.00025 0.00340 32 C -0.00253 -0.00064 0.00168 33 C -0.00061 0.00000 0.01059 34 C 0.00061 0.00000 0.01059 35 C 0.00253 -0.00064 0.00168 36 C 0.00387 -0.00025 0.00340 37 C 0.00483 0.00000 0.00255 38 C 0.00340 0.00000 0.00873 39 C 0.00207 0.00017 0.00381 40 C 0.00073 -0.00083 0.00252 41 C 0.00108 0.00000 0.00804 42 C 0.00124 -0.00084 0.00262 43 C -0.00073 0.00083 0.00252 44 C -0.00207 -0.00017 0.00381 45 C -0.00029 0.00070 0.00704 46 C 0.00129 -0.00211 0.00044 47 C -0.00387 0.00025 0.00340 48 C -0.00253 0.00064 0.00168 49 C -0.00044 0.00154 0.00014 50 C 0.00044 0.00154 0.00014 51 C 0.00253 0.00064 0.00168 52 C 0.00387 0.00025 0.00340 53 C -0.00129 -0.00211 0.00044 54 C 0.00029 0.00070 0.00704 55 C 0.00207 -0.00017 0.00381 56 C 0.00073 0.00083 0.00252 57 C -0.00124 -0.00084 0.00262 58 C -0.00052 -0.00227 -0.00332 59 C -0.00045 -0.00107 -0.00124 60 C 0.00275 0.00048 0.00062 61 C 0.00219 0.00031 0.00318 62 C -0.00219 0.00031 0.00318 63 C -0.00275 0.00048 0.00062 64 C 0.00045 -0.00107 -0.00124 65 C 0.00052 -0.00227 -0.00332 66 H -0.00461 0.00415 0.00570 67 H 0.00213 -0.00081 -0.00475 68 H -0.00471 -0.00518 0.00228 69 H 0.00080 -0.00010 -0.00255 70 H -0.00080 -0.00010 -0.00255 71 H 0.00471 -0.00518 0.00228 72 H -0.00213 -0.00081 -0.00475 73 H 0.00461 0.00415 0.00570 74 H 0.00461 -0.00415 0.00570 75 H -0.00213 0.00081 -0.00475 76 H 0.00471 0.00518 0.00228 77 H -0.00080 0.00010 -0.00255 78 H 0.00080 0.00010 -0.00255 79 H -0.00471 0.00518 0.00228 80 H 0.00213 0.00081 -0.00475 81 H -0.00461 -0.00415 0.00570 82 H 0.00260 -0.00489 0.00280 83 H 0.00244 0.00000 0.01288 84 H 0.00260 0.00489 0.00280 85 H -0.00260 0.00489 0.00280 86 H -0.00244 0.00000 0.01288 87 H -0.00260 -0.00489 0.00280 Positions: 0 H 8.4131 9.7118 8.2495 1 C 9.4849 9.7118 8.2955 2 C 10.7108 9.7118 8.3186 3 C 12.0658 9.7118 8.3331 4 C 13.3057 9.7118 8.3387 5 C 14.6512 9.7118 8.3387 6 C 15.8910 9.7118 8.3331 7 C 17.2460 9.7118 8.3186 8 C 18.4719 9.7118 8.2955 9 H 19.5438 9.7118 8.2495 10 C 6.0621 12.1820 5.1693 11 C 6.7556 13.3845 5.1770 12 C 8.1626 13.3994 5.1471 13 C 8.9165 12.2036 5.1003 14 C 10.3775 12.1956 5.0694 15 C 11.1243 13.3971 5.0990 16 C 12.5077 13.3953 5.0843 17 C 13.2517 12.1898 5.0384 18 C 14.7051 12.1898 5.0384 19 C 15.4492 13.3953 5.0843 20 C 16.8325 13.3971 5.0990 21 C 17.5794 12.1956 5.0694 22 C 19.0404 12.2036 5.1003 23 C 19.7942 13.3994 5.1471 24 C 21.2012 13.3845 5.1770 25 C 21.8947 12.1820 5.1693 26 C 6.0841 9.7118 5.1406 27 C 6.7703 10.9436 5.1314 28 C 8.2179 10.9515 5.0890 29 C 8.9367 9.7118 5.0507 30 C 10.3753 9.7118 5.0094 31 C 11.0918 10.9530 5.0174 32 C 12.5364 10.9519 5.0023 33 C 13.2598 9.7118 4.9796 34 C 14.6970 9.7118 4.9796 35 C 15.4204 10.9519 5.0023 36 C 16.8651 10.9530 5.0174 37 C 17.5816 9.7118 5.0094 38 C 19.0201 9.7118 5.0507 39 C 19.7390 10.9515 5.0890 40 C 21.1865 10.9436 5.1314 41 C 21.8727 9.7118 5.1406 42 C 6.0621 7.2416 5.1693 43 C 6.7703 8.4801 5.1314 44 C 8.2179 8.4722 5.0890 45 C 8.9165 7.2200 5.1003 46 C 10.3775 7.2280 5.0694 47 C 11.0918 8.4706 5.0174 48 C 12.5364 8.4717 5.0023 49 C 13.2517 7.2339 5.0384 50 C 14.7051 7.2339 5.0384 51 C 15.4204 8.4717 5.0023 52 C 16.8651 8.4706 5.0174 53 C 17.5794 7.2280 5.0694 54 C 19.0404 7.2200 5.1003 55 C 19.7390 8.4722 5.0890 56 C 21.1865 8.4801 5.1314 57 C 21.8947 7.2416 5.1693 58 C 6.7556 6.0391 5.1770 59 C 8.1626 6.0242 5.1471 60 C 11.1243 6.0265 5.0990 61 C 12.5077 6.0283 5.0843 62 C 15.4492 6.0283 5.0843 63 C 16.8325 6.0265 5.0990 64 C 19.7942 6.0242 5.1471 65 C 21.2012 6.0391 5.1770 66 H 6.2111 14.3331 5.2073 67 H 8.6597 14.3696 5.1588 68 H 10.6189 14.3627 5.1392 69 H 13.0146 14.3598 5.1139 70 H 14.9422 14.3598 5.1139 71 H 17.3379 14.3627 5.1392 72 H 19.2971 14.3696 5.1588 73 H 21.7458 14.3331 5.2073 74 H 21.7458 5.0905 5.2073 75 H 19.2971 5.0541 5.1588 76 H 17.3379 5.0610 5.1392 77 H 14.9422 5.0639 5.1139 78 H 13.0146 5.0639 5.1139 79 H 10.6189 5.0610 5.1392 80 H 8.6597 5.0541 5.1588 81 H 6.2111 5.0905 5.2073 82 H 4.9680 7.2563 5.1940 83 H 4.9887 9.7118 5.1614 84 H 4.9680 12.1673 5.1940 85 H 22.9888 12.1673 5.1940 86 H 22.9681 9.7118 5.1614 87 H 22.9888 7.2563 5.1940 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:46:51 -1.89 -935.141257 2 6 iter: 2 00:47:06 -2.95 -2.48 -935.176630 3 5 iter: 3 00:47:21 -3.52 -2.84 -935.173739 3 5 iter: 4 00:47:36 -4.21 -3.32 -935.177679 3 3 iter: 5 00:47:51 -4.79 -3.60 -935.177559 2 3 iter: 6 00:48:06 -5.46 -3.98 -935.177052 2 3 iter: 7 00:48:20 -6.02 -4.36 -935.177303 2 2 iter: 8 00:48:35 -6.58 -4.65 -935.177309 1 2 iter: 9 00:48:49 -7.23 -4.94 -935.177261 1 1 iter: 10 00:49:04 -7.74 -5.31 -935.177189 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +663.049157 Potential: -716.166724 External: +0.000000 XC: -889.093624 Entropy (-ST): -0.000149 Local: +7.034076 ------------------------- Free Energy: -935.177264 Zero Kelvin: -935.177189 Fermi Level: -3.13133 Band Eigenvalues Occupancy 0 -21.91936 2.00000 1 -21.68813 2.00000 2 -21.31693 2.00000 3 -21.08473 2.00000 4 -20.84798 2.00000 5 -20.81786 2.00000 6 -20.49763 2.00000 7 -20.08530 2.00000 8 -20.07227 2.00000 9 -19.76309 2.00000 10 -19.61709 2.00000 11 -19.55949 2.00000 12 -19.24226 2.00000 13 -19.19741 2.00000 14 -19.19366 2.00000 15 -19.07400 2.00000 16 -18.83844 2.00000 17 -18.47424 2.00000 18 -18.35798 2.00000 19 -18.28707 2.00000 20 -18.05853 2.00000 21 -17.91596 2.00000 22 -17.81265 2.00000 23 -17.64837 2.00000 24 -17.51204 2.00000 25 -17.47716 2.00000 26 -17.44797 2.00000 27 -17.39699 2.00000 28 -17.28110 2.00000 29 -16.71718 2.00000 30 -16.64656 2.00000 31 -15.83705 2.00000 32 -15.80309 2.00000 33 -15.80043 2.00000 34 -15.39298 2.00000 35 -15.35469 2.00000 36 -15.15587 2.00000 37 -15.05156 2.00000 38 -15.02720 2.00000 39 -14.90608 2.00000 40 -14.80587 2.00000 41 -14.52886 2.00000 42 -14.33351 2.00000 43 -14.27239 2.00000 44 -14.18352 2.00000 45 -13.63025 2.00000 46 -13.52281 2.00000 47 -13.38877 2.00000 48 -13.37241 2.00000 49 -13.09832 2.00000 50 -12.97445 2.00000 51 -12.88158 2.00000 52 -12.71142 2.00000 53 -12.55168 2.00000 54 -12.33488 2.00000 55 -12.30238 2.00000 56 -12.12753 2.00000 57 -12.04277 2.00000 58 -11.88958 2.00000 59 -11.82320 2.00000 60 -11.71010 2.00000 61 -11.68259 2.00000 62 -11.44076 2.00000 63 -11.15676 2.00000 64 -11.07357 2.00000 65 -11.05816 2.00000 66 -10.98532 2.00000 67 -10.85264 2.00000 68 -10.61287 2.00000 69 -10.57013 2.00000 70 -10.45531 2.00000 71 -10.41022 2.00000 72 -10.30669 2.00000 73 -10.26781 2.00000 74 -10.10082 2.00000 75 -10.09510 2.00000 76 -9.86582 2.00000 77 -9.80015 2.00000 78 -9.75209 2.00000 79 -9.73309 2.00000 80 -9.66558 2.00000 81 -9.50293 2.00000 82 -9.46116 2.00000 83 -9.41075 2.00000 84 -9.36656 2.00000 85 -9.35605 2.00000 86 -9.19088 2.00000 87 -9.16220 2.00000 88 -9.12628 2.00000 89 -9.07264 2.00000 90 -9.01768 2.00000 91 -8.83676 2.00000 92 -8.80641 2.00000 93 -8.78846 2.00000 94 -8.78691 2.00000 95 -8.78687 2.00000 96 -8.72095 2.00000 97 -8.60671 2.00000 98 -8.57245 2.00000 99 -8.53397 2.00000 100 -8.40357 2.00000 101 -8.33756 2.00000 102 -8.11648 2.00000 103 -8.01193 2.00000 104 -8.00164 2.00000 105 -7.92872 2.00000 106 -7.87732 2.00000 107 -7.82011 2.00000 108 -7.81191 2.00000 109 -7.80071 2.00000 110 -7.79881 2.00000 111 -7.75110 2.00000 112 -7.57880 2.00000 113 -7.50878 2.00000 114 -7.31695 2.00000 115 -7.11511 2.00000 116 -7.10129 2.00000 117 -7.03358 2.00000 118 -7.02641 2.00000 119 -7.02328 2.00000 120 -6.73646 2.00000 121 -6.65183 2.00000 122 -6.55655 2.00000 123 -6.54150 2.00000 124 -6.50041 2.00000 125 -6.20150 2.00000 126 -6.19576 2.00000 127 -5.75419 2.00000 128 -5.71325 2.00000 129 -5.62633 2.00000 130 -5.52207 2.00000 131 -5.46297 2.00000 132 -5.44414 2.00000 133 -5.27503 2.00000 134 -5.17112 2.00000 135 -4.98938 2.00000 136 -4.82206 2.00000 137 -4.43768 2.00000 138 -4.34592 2.00000 139 -3.20897 1.99915 140 -3.05368 0.00085 141 -2.13979 0.00000 142 -2.13518 0.00000 143 -1.92392 0.00000 144 -1.81430 0.00000 145 -1.29038 0.00000 146 -1.16982 0.00000 147 -1.10477 0.00000 148 -0.95177 0.00000 149 -0.92265 0.00000 150 -0.63543 0.00000 151 -0.58576 0.00000 152 -0.29935 0.00000 153 -0.27633 0.00000 Dipole Moment: [ 1.15729719e-06 1.48068882e-06 -5.02243999e-02] Forces in eV/Ang: 0 H 0.00103 0.00000 0.00048 1 C 0.00603 0.00000 -0.00380 2 C 0.00194 0.00000 -0.00604 3 C 0.00526 0.00000 -0.01261 4 C -0.00117 0.00000 -0.01586 5 C 0.00117 0.00000 -0.01586 6 C -0.00526 0.00000 -0.01261 7 C -0.00194 0.00000 -0.00604 8 C -0.00603 0.00000 -0.00380 9 H -0.00103 0.00000 0.00048 10 C 0.00027 0.00087 -0.00114 11 C -0.00172 0.00325 0.00156 12 C 0.00009 0.00482 -0.00440 13 C -0.00305 0.00175 0.00227 14 C 0.00090 0.00169 0.00191 15 C 0.00115 -0.00050 0.00168 16 C -0.00031 0.00005 -0.00157 17 C 0.00009 0.00240 0.00103 18 C -0.00009 0.00240 0.00103 19 C 0.00031 0.00005 -0.00157 20 C -0.00115 -0.00050 0.00168 21 C -0.00090 0.00169 0.00191 22 C 0.00305 0.00175 0.00227 23 C -0.00009 0.00482 -0.00440 24 C 0.00172 0.00325 0.00156 25 C -0.00027 0.00087 -0.00114 26 C -0.00065 0.00000 0.00656 27 C -0.00319 -0.00024 0.00459 28 C -0.00390 -0.00034 0.00505 29 C -0.00212 0.00000 0.00441 30 C 0.00071 0.00000 0.00722 31 C 0.00125 0.00182 0.00177 32 C 0.00244 0.00157 0.00322 33 C 0.00096 0.00000 0.00869 34 C -0.00096 0.00000 0.00869 35 C -0.00244 0.00157 0.00322 36 C -0.00125 0.00182 0.00177 37 C -0.00071 0.00000 0.00722 38 C 0.00212 0.00000 0.00441 39 C 0.00390 -0.00034 0.00505 40 C 0.00319 -0.00024 0.00459 41 C 0.00065 0.00000 0.00656 42 C 0.00027 -0.00087 -0.00114 43 C -0.00319 0.00024 0.00459 44 C -0.00390 0.00034 0.00505 45 C -0.00305 -0.00175 0.00227 46 C 0.00090 -0.00169 0.00191 47 C 0.00125 -0.00182 0.00177 48 C 0.00244 -0.00157 0.00322 49 C 0.00009 -0.00240 0.00103 50 C -0.00009 -0.00240 0.00103 51 C -0.00244 -0.00157 0.00322 52 C -0.00125 -0.00182 0.00177 53 C -0.00090 -0.00169 0.00191 54 C 0.00305 -0.00175 0.00227 55 C 0.00390 0.00034 0.00505 56 C 0.00319 0.00024 0.00459 57 C -0.00027 -0.00087 -0.00114 58 C -0.00172 -0.00325 0.00156 59 C 0.00009 -0.00482 -0.00440 60 C 0.00115 0.00050 0.00168 61 C -0.00031 -0.00005 -0.00157 62 C 0.00031 -0.00005 -0.00157 63 C -0.00115 0.00050 0.00168 64 C -0.00009 -0.00482 -0.00440 65 C 0.00172 -0.00325 0.00156 66 H -0.00496 0.00281 0.00386 67 H 0.00586 0.00352 -0.00329 68 H -0.00481 -0.00602 0.00040 69 H 0.00091 -0.00339 -0.00218 70 H -0.00091 -0.00339 -0.00218 71 H 0.00481 -0.00602 0.00040 72 H -0.00586 0.00352 -0.00329 73 H 0.00496 0.00281 0.00386 74 H 0.00496 -0.00281 0.00386 75 H -0.00586 -0.00352 -0.00329 76 H 0.00481 0.00602 0.00040 77 H -0.00091 0.00339 -0.00218 78 H 0.00091 0.00339 -0.00218 79 H -0.00481 0.00602 0.00040 80 H 0.00586 -0.00352 -0.00329 81 H -0.00496 -0.00281 0.00386 82 H 0.00081 -0.00524 0.00515 83 H 0.00601 0.00000 0.01336 84 H 0.00081 0.00524 0.00515 85 H -0.00081 0.00524 0.00515 86 H -0.00601 0.00000 0.01336 87 H -0.00081 -0.00524 0.00515 Positions: 0 H 8.4133 9.7118 8.2495 1 C 9.4851 9.7118 8.2955 2 C 10.7110 9.7118 8.3183 3 C 12.0659 9.7118 8.3327 4 C 13.3057 9.7118 8.3387 5 C 14.6511 9.7118 8.3387 6 C 15.8909 9.7118 8.3327 7 C 17.2458 9.7118 8.3183 8 C 18.4717 9.7118 8.2955 9 H 19.5435 9.7118 8.2495 10 C 6.0620 12.1820 5.1695 11 C 6.7555 13.3846 5.1770 12 C 8.1625 13.3993 5.1472 13 C 8.9163 12.2035 5.1006 14 C 10.3774 12.1956 5.0696 15 C 11.1243 13.3971 5.0993 16 C 12.5077 13.3953 5.0845 17 C 13.2517 12.1897 5.0386 18 C 14.7051 12.1897 5.0386 19 C 15.4491 13.3953 5.0845 20 C 16.8325 13.3971 5.0993 21 C 17.5794 12.1956 5.0696 22 C 19.0405 12.2035 5.1006 23 C 19.7944 13.3993 5.1472 24 C 21.2014 13.3846 5.1770 25 C 21.8948 12.1820 5.1695 26 C 6.0839 9.7118 5.1412 27 C 6.7701 10.9435 5.1316 28 C 8.2176 10.9515 5.0893 29 C 8.9364 9.7118 5.0511 30 C 10.3749 9.7118 5.0096 31 C 11.0915 10.9530 5.0176 32 C 12.5363 10.9518 5.0025 33 C 13.2598 9.7118 4.9799 34 C 14.6971 9.7118 4.9799 35 C 15.4206 10.9518 5.0025 36 C 16.8653 10.9530 5.0176 37 C 17.5819 9.7118 5.0096 38 C 19.0204 9.7118 5.0511 39 C 19.7392 10.9515 5.0893 40 C 21.1867 10.9435 5.1316 41 C 21.8730 9.7118 5.1412 42 C 6.0620 7.2416 5.1695 43 C 6.7701 8.4801 5.1316 44 C 8.2176 8.4722 5.0893 45 C 8.9163 7.2201 5.1006 46 C 10.3774 7.2280 5.0696 47 C 11.0915 8.4707 5.0176 48 C 12.5363 8.4718 5.0025 49 C 13.2517 7.2340 5.0386 50 C 14.7051 7.2340 5.0386 51 C 15.4206 8.4718 5.0025 52 C 16.8653 8.4707 5.0176 53 C 17.5794 7.2280 5.0696 54 C 19.0405 7.2201 5.1006 55 C 19.7392 8.4722 5.0893 56 C 21.1867 8.4801 5.1316 57 C 21.8948 7.2416 5.1695 58 C 6.7555 6.0391 5.1770 59 C 8.1625 6.0243 5.1472 60 C 11.1243 6.0266 5.0993 61 C 12.5077 6.0284 5.0845 62 C 15.4491 6.0284 5.0845 63 C 16.8325 6.0266 5.0993 64 C 19.7944 6.0243 5.1472 65 C 21.2014 6.0391 5.1770 66 H 6.2110 14.3332 5.2076 67 H 8.6595 14.3694 5.1583 68 H 10.6188 14.3625 5.1395 69 H 13.0146 14.3598 5.1138 70 H 14.9422 14.3598 5.1138 71 H 17.3380 14.3625 5.1395 72 H 19.2973 14.3694 5.1583 73 H 21.7458 14.3332 5.2076 74 H 21.7458 5.0904 5.2076 75 H 19.2973 5.0542 5.1583 76 H 17.3380 5.0611 5.1395 77 H 14.9422 5.0638 5.1138 78 H 13.0146 5.0638 5.1138 79 H 10.6188 5.0611 5.1395 80 H 8.6595 5.0542 5.1583 81 H 6.2110 5.0904 5.2076 82 H 4.9679 7.2562 5.1940 83 H 4.9884 9.7118 5.1626 84 H 4.9679 12.1674 5.1940 85 H 22.9889 12.1674 5.1940 86 H 22.9684 9.7118 5.1626 87 H 22.9889 7.2562 5.1940 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:49:21 -3.09 -935.174967 2 5 iter: 2 00:49:36 -4.13 -3.10 -935.177186 3 3 iter: 3 00:49:51 -4.78 -3.49 -935.176787 2 3 iter: 4 00:50:05 -5.39 -3.91 -935.177560 2 2 iter: 5 00:50:20 -6.02 -4.13 -935.177508 2 2 iter: 6 00:50:34 -6.71 -4.58 -935.177214 2 2 iter: 7 00:50:49 -7.29 -4.91 -935.177181 1 2 iter: 8 00:51:03 -7.82 -5.25 -935.177293 1 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +663.081847 Potential: -716.192528 External: +0.000000 XC: -889.100851 Entropy (-ST): -0.000148 Local: +7.034312 ------------------------- Free Energy: -935.177367 Zero Kelvin: -935.177293 Fermi Level: -3.13129 Band Eigenvalues Occupancy 0 -21.91913 2.00000 1 -21.68822 2.00000 2 -21.31691 2.00000 3 -21.08444 2.00000 4 -20.84793 2.00000 5 -20.81781 2.00000 6 -20.49757 2.00000 7 -20.08522 2.00000 8 -20.07227 2.00000 9 -19.76289 2.00000 10 -19.61746 2.00000 11 -19.55953 2.00000 12 -19.24230 2.00000 13 -19.19730 2.00000 14 -19.19364 2.00000 15 -19.07416 2.00000 16 -18.83833 2.00000 17 -18.47423 2.00000 18 -18.35811 2.00000 19 -18.28714 2.00000 20 -18.05822 2.00000 21 -17.91573 2.00000 22 -17.81254 2.00000 23 -17.64843 2.00000 24 -17.51198 2.00000 25 -17.47751 2.00000 26 -17.44776 2.00000 27 -17.39697 2.00000 28 -17.28112 2.00000 29 -16.71735 2.00000 30 -16.64635 2.00000 31 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2.00000 79 -9.73289 2.00000 80 -9.66551 2.00000 81 -9.50318 2.00000 82 -9.46089 2.00000 83 -9.41081 2.00000 84 -9.36657 2.00000 85 -9.35601 2.00000 86 -9.19121 2.00000 87 -9.16207 2.00000 88 -9.12608 2.00000 89 -9.07263 2.00000 90 -9.01764 2.00000 91 -8.83671 2.00000 92 -8.80644 2.00000 93 -8.78845 2.00000 94 -8.78711 2.00000 95 -8.78668 2.00000 96 -8.72089 2.00000 97 -8.60706 2.00000 98 -8.57274 2.00000 99 -8.53396 2.00000 100 -8.40349 2.00000 101 -8.33771 2.00000 102 -8.11642 2.00000 103 -8.01179 2.00000 104 -8.00173 2.00000 105 -7.92878 2.00000 106 -7.87735 2.00000 107 -7.82017 2.00000 108 -7.81184 2.00000 109 -7.80075 2.00000 110 -7.79894 2.00000 111 -7.75107 2.00000 112 -7.57858 2.00000 113 -7.50868 2.00000 114 -7.31695 2.00000 115 -7.11498 2.00000 116 -7.10169 2.00000 117 -7.03357 2.00000 118 -7.02635 2.00000 119 -7.02323 2.00000 120 -6.73660 2.00000 121 -6.65171 2.00000 122 -6.55644 2.00000 123 -6.54143 2.00000 124 -6.50036 2.00000 125 -6.20149 2.00000 126 -6.19593 2.00000 127 -5.75394 2.00000 128 -5.71302 2.00000 129 -5.62619 2.00000 130 -5.52202 2.00000 131 -5.46282 2.00000 132 -5.44448 2.00000 133 -5.27510 2.00000 134 -5.17114 2.00000 135 -4.98910 2.00000 136 -4.82175 2.00000 137 -4.43784 2.00000 138 -4.34579 2.00000 139 -3.20898 1.99916 140 -3.05359 0.00084 141 -2.13966 0.00000 142 -2.13497 0.00000 143 -1.92404 0.00000 144 -1.81410 0.00000 145 -1.29049 0.00000 146 -1.16987 0.00000 147 -1.10467 0.00000 148 -0.95167 0.00000 149 -0.92267 0.00000 150 -0.63546 0.00000 151 -0.58581 0.00000 152 -0.29936 0.00000 153 -0.27652 0.00000 Dipole Moment: [ 1.16148003e-06 1.48257453e-06 -5.03863293e-02] Forces in eV/Ang: 0 H 0.00004 0.00000 0.00066 1 C 0.00768 0.00000 -0.00418 2 C -0.00218 0.00000 -0.00643 3 C 0.00258 0.00000 -0.01026 4 C -0.00159 0.00000 -0.01705 5 C 0.00159 0.00000 -0.01705 6 C -0.00258 0.00000 -0.01026 7 C 0.00218 0.00000 -0.00643 8 C -0.00768 0.00000 -0.00418 9 H -0.00004 0.00000 0.00066 10 C -0.00035 0.00242 -0.00201 11 C -0.00170 0.00178 0.00361 12 C -0.00043 0.00599 -0.00517 13 C -0.00374 0.00250 0.00021 14 C -0.00016 0.00067 0.00280 15 C -0.00005 -0.00106 0.00201 16 C -0.00198 -0.00033 -0.00312 17 C 0.00056 0.00331 0.00164 18 C -0.00056 0.00331 0.00164 19 C 0.00198 -0.00033 -0.00312 20 C 0.00005 -0.00106 0.00201 21 C 0.00016 0.00067 0.00280 22 C 0.00374 0.00250 0.00021 23 C 0.00043 0.00599 -0.00517 24 C 0.00170 0.00178 0.00361 25 C 0.00035 0.00242 -0.00201 26 C 0.00031 0.00000 0.00639 27 C -0.00304 0.00026 0.00530 28 C -0.00405 -0.00018 0.00504 29 C -0.00048 0.00000 0.00330 30 C 0.00334 0.00000 0.00897 31 C 0.00342 0.00192 0.00217 32 C 0.00401 0.00212 0.00477 33 C 0.00115 0.00000 0.00825 34 C -0.00115 0.00000 0.00825 35 C -0.00401 0.00212 0.00477 36 C -0.00342 0.00192 0.00217 37 C -0.00334 0.00000 0.00897 38 C 0.00048 0.00000 0.00330 39 C 0.00405 -0.00018 0.00504 40 C 0.00304 0.00026 0.00530 41 C -0.00031 0.00000 0.00639 42 C -0.00035 -0.00242 -0.00201 43 C -0.00304 -0.00026 0.00530 44 C -0.00405 0.00018 0.00504 45 C -0.00374 -0.00250 0.00021 46 C -0.00016 -0.00067 0.00280 47 C 0.00342 -0.00192 0.00217 48 C 0.00401 -0.00212 0.00477 49 C 0.00056 -0.00331 0.00164 50 C -0.00056 -0.00331 0.00164 51 C -0.00401 -0.00212 0.00477 52 C -0.00342 -0.00192 0.00217 53 C 0.00016 -0.00067 0.00280 54 C 0.00374 -0.00250 0.00021 55 C 0.00405 0.00018 0.00504 56 C 0.00304 -0.00026 0.00530 57 C 0.00035 -0.00242 -0.00201 58 C -0.00170 -0.00178 0.00361 59 C -0.00043 -0.00599 -0.00517 60 C -0.00005 0.00106 0.00201 61 C -0.00198 0.00033 -0.00312 62 C 0.00198 0.00033 -0.00312 63 C 0.00005 0.00106 0.00201 64 C 0.00043 -0.00599 -0.00517 65 C 0.00170 -0.00178 0.00361 66 H -0.00457 0.00198 0.00260 67 H 0.00725 0.00506 -0.00259 68 H -0.00432 -0.00485 0.00020 69 H 0.00098 -0.00437 -0.00135 70 H -0.00098 -0.00437 -0.00135 71 H 0.00432 -0.00485 0.00020 72 H -0.00725 0.00506 -0.00259 73 H 0.00457 0.00198 0.00260 74 H 0.00457 -0.00198 0.00260 75 H -0.00725 -0.00506 -0.00259 76 H 0.00432 0.00485 0.00020 77 H -0.00098 0.00437 -0.00135 78 H 0.00098 0.00437 -0.00135 79 H -0.00432 0.00485 0.00020 80 H 0.00725 -0.00506 -0.00259 81 H -0.00457 -0.00198 0.00260 82 H -0.00087 -0.00503 0.00580 83 H 0.00619 0.00000 0.01261 84 H -0.00087 0.00503 0.00580 85 H 0.00087 0.00503 0.00580 86 H -0.00619 0.00000 0.01261 87 H 0.00087 -0.00503 0.00580 Positions: 0 H 8.4143 9.7118 8.2487 1 C 9.4860 9.7118 8.2947 2 C 10.7119 9.7118 8.3157 3 C 12.0664 9.7118 8.3291 4 C 13.3059 9.7118 8.3367 5 C 14.6509 9.7118 8.3367 6 C 15.8904 9.7118 8.3291 7 C 17.2449 9.7118 8.3157 8 C 18.4708 9.7118 8.2947 9 H 19.5425 9.7118 8.2487 10 C 6.0619 12.1824 5.1700 11 C 6.7554 13.3849 5.1770 12 C 8.1623 13.3991 5.1469 13 C 8.9161 12.2033 5.1017 14 C 10.3773 12.1956 5.0705 15 C 11.1245 13.3969 5.0999 16 C 12.5080 13.3953 5.0848 17 C 13.2516 12.1894 5.0392 18 C 14.7052 12.1894 5.0392 19 C 15.4489 13.3953 5.0848 20 C 16.8323 13.3969 5.0999 21 C 17.5796 12.1956 5.0705 22 C 19.0408 12.2033 5.1017 23 C 19.7945 13.3991 5.1469 24 C 21.2015 13.3849 5.1770 25 C 21.8950 12.1824 5.1700 26 C 6.0829 9.7118 5.1433 27 C 6.7693 10.9436 5.1323 28 C 8.2168 10.9515 5.0905 29 C 8.9353 9.7118 5.0528 30 C 10.3738 9.7118 5.0107 31 C 11.0908 10.9528 5.0187 32 C 12.5357 10.9517 5.0036 33 C 13.2596 9.7118 4.9819 34 C 14.6972 9.7118 4.9819 35 C 15.4211 10.9517 5.0036 36 C 16.8661 10.9528 5.0187 37 C 17.5830 9.7118 5.0107 38 C 19.0215 9.7118 5.0528 39 C 19.7400 10.9515 5.0905 40 C 21.1875 10.9436 5.1323 41 C 21.8739 9.7118 5.1433 42 C 6.0619 7.2412 5.1700 43 C 6.7693 8.4801 5.1323 44 C 8.2168 8.4722 5.0905 45 C 8.9161 7.2203 5.1017 46 C 10.3773 7.2280 5.0705 47 C 11.0908 8.4709 5.0187 48 C 12.5357 8.4720 5.0036 49 C 13.2516 7.2342 5.0392 50 C 14.7052 7.2342 5.0392 51 C 15.4211 8.4720 5.0036 52 C 16.8661 8.4709 5.0187 53 C 17.5796 7.2280 5.0705 54 C 19.0408 7.2203 5.1017 55 C 19.7400 8.4722 5.0905 56 C 21.1875 8.4801 5.1323 57 C 21.8950 7.2412 5.1700 58 C 6.7554 6.0387 5.1770 59 C 8.1623 6.0245 5.1469 60 C 11.1245 6.0267 5.0999 61 C 12.5080 6.0283 5.0848 62 C 15.4489 6.0283 5.0848 63 C 16.8323 6.0267 5.0999 64 C 19.7945 6.0245 5.1469 65 C 21.2015 6.0387 5.1770 66 H 6.2113 14.3339 5.2094 67 H 8.6596 14.3689 5.1559 68 H 10.6183 14.3618 5.1395 69 H 13.0147 14.3600 5.1122 70 H 14.9421 14.3600 5.1122 71 H 17.3386 14.3618 5.1395 72 H 19.2972 14.3689 5.1559 73 H 21.7455 14.3339 5.2094 74 H 21.7455 5.0897 5.2094 75 H 19.2972 5.0547 5.1559 76 H 17.3386 5.0618 5.1395 77 H 14.9421 5.0636 5.1122 78 H 13.0147 5.0636 5.1122 79 H 10.6183 5.0618 5.1395 80 H 8.6596 5.0547 5.1559 81 H 6.2113 5.0897 5.2094 82 H 4.9680 7.2555 5.1938 83 H 4.9876 9.7118 5.1675 84 H 4.9680 12.1682 5.1938 85 H 22.9888 12.1682 5.1938 86 H 22.9692 9.7118 5.1675 87 H 22.9888 7.2555 5.1938 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:51:21 -1.75 -935.128818 4 6 iter: 2 00:51:36 -2.75 -2.44 -935.172219 4 4 iter: 3 00:51:50 -3.36 -2.83 -935.172830 3 4 iter: 4 00:52:05 -4.12 -3.29 -935.176443 2 3 iter: 5 00:52:20 -4.86 -3.69 -935.176016 2 3 iter: 6 00:52:34 -5.47 -3.98 -935.175713 2 2 iter: 7 00:52:49 -5.97 -4.25 -935.175987 2 2 iter: 8 00:53:04 -6.52 -4.53 -935.176161 1 2 iter: 9 00:53:18 -7.24 -4.86 -935.176134 1 1 iter: 10 00:53:33 -7.68 -5.10 -935.176131 1 1 ------------------------------------ Converged After 10 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +663.215541 Potential: -716.293431 External: +0.000000 XC: -889.132712 Entropy (-ST): -0.000146 Local: +7.034545 ------------------------- Free Energy: -935.176204 Zero Kelvin: -935.176131 Fermi Level: -3.13155 Band Eigenvalues Occupancy 0 -21.91839 2.00000 1 -21.68852 2.00000 2 -21.31690 2.00000 3 -21.08376 2.00000 4 -20.84794 2.00000 5 -20.81770 2.00000 6 -20.49761 2.00000 7 -20.08524 2.00000 8 -20.07223 2.00000 9 -19.76265 2.00000 10 -19.61885 2.00000 11 -19.56000 2.00000 12 -19.24226 2.00000 13 -19.19711 2.00000 14 -19.19405 2.00000 15 -19.07518 2.00000 16 -18.83824 2.00000 17 -18.47413 2.00000 18 -18.35830 2.00000 19 -18.28745 2.00000 20 -18.05747 2.00000 21 -17.91515 2.00000 22 -17.81269 2.00000 23 -17.64912 2.00000 24 -17.51183 2.00000 25 -17.47854 2.00000 26 -17.44737 2.00000 27 -17.39730 2.00000 28 -17.28133 2.00000 29 -16.71779 2.00000 30 -16.64580 2.00000 31 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C 0.00025 0.00789 -0.00577 13 C -0.00478 0.00496 -0.00960 14 C -0.00401 -0.00556 0.00418 15 C -0.00656 -0.00305 0.00127 16 C -0.00689 -0.00205 -0.00877 17 C 0.00192 0.00527 0.00213 18 C -0.00192 0.00527 0.00213 19 C 0.00689 -0.00205 -0.00877 20 C 0.00656 -0.00305 0.00127 21 C 0.00401 -0.00556 0.00418 22 C 0.00478 0.00496 -0.00960 23 C -0.00025 0.00789 -0.00577 24 C 0.00161 0.00169 0.00942 25 C 0.00470 0.00382 -0.00274 26 C 0.00521 0.00000 0.00463 27 C -0.00012 0.00385 0.01200 28 C 0.00028 0.00087 0.00494 29 C 0.00895 0.00000 -0.00138 30 C 0.01411 0.00000 0.01141 31 C 0.01186 0.00183 0.00280 32 C 0.00916 0.00312 0.00738 33 C 0.00339 0.00000 0.00094 34 C -0.00339 0.00000 0.00094 35 C -0.00916 0.00312 0.00738 36 C -0.01186 0.00183 0.00280 37 C -0.01411 0.00000 0.01141 38 C -0.00895 0.00000 -0.00138 39 C -0.00028 0.00087 0.00494 40 C 0.00012 0.00385 0.01200 41 C -0.00521 0.00000 0.00463 42 C -0.00470 -0.00382 -0.00274 43 C -0.00012 -0.00385 0.01200 44 C 0.00028 -0.00087 0.00494 45 C -0.00478 -0.00496 -0.00960 46 C -0.00401 0.00556 0.00418 47 C 0.01186 -0.00183 0.00280 48 C 0.00916 -0.00312 0.00738 49 C 0.00192 -0.00527 0.00213 50 C -0.00192 -0.00527 0.00213 51 C -0.00916 -0.00312 0.00738 52 C -0.01186 -0.00183 0.00280 53 C 0.00401 0.00556 0.00418 54 C 0.00478 -0.00496 -0.00960 55 C -0.00028 -0.00087 0.00494 56 C 0.00012 -0.00385 0.01200 57 C 0.00470 -0.00382 -0.00274 58 C -0.00161 -0.00169 0.00942 59 C 0.00025 -0.00789 -0.00577 60 C -0.00656 0.00305 0.00127 61 C -0.00689 0.00205 -0.00877 62 C 0.00689 0.00205 -0.00877 63 C 0.00656 0.00305 0.00127 64 C -0.00025 -0.00789 -0.00577 65 C 0.00161 -0.00169 0.00942 66 H -0.00283 -0.00404 -0.00257 67 H 0.00962 0.00981 0.00038 68 H -0.00140 0.00117 0.00090 69 H 0.00017 -0.00772 0.00302 70 H -0.00017 -0.00772 0.00302 71 H 0.00140 0.00117 0.00090 72 H -0.00962 0.00981 0.00038 73 H 0.00283 -0.00404 -0.00257 74 H 0.00283 0.00404 -0.00257 75 H -0.00962 -0.00981 0.00038 76 H 0.00140 -0.00117 0.00090 77 H -0.00017 0.00772 0.00302 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12.1826 5.1703 26 C 6.0831 9.7118 5.1438 27 C 6.7694 10.9437 5.1328 28 C 8.2170 10.9515 5.0908 29 C 8.9354 9.7118 5.0532 30 C 10.3740 9.7118 5.0111 31 C 11.0909 10.9528 5.0189 32 C 12.5359 10.9517 5.0039 33 C 13.2596 9.7118 4.9823 34 C 14.6972 9.7118 4.9823 35 C 15.4210 10.9517 5.0039 36 C 16.8659 10.9528 5.0189 37 C 17.5829 9.7118 5.0111 38 C 19.0214 9.7118 5.0532 39 C 19.7399 10.9515 5.0908 40 C 21.1874 10.9437 5.1328 41 C 21.8737 9.7118 5.1438 42 C 6.0621 7.2411 5.1703 43 C 6.7694 8.4800 5.1328 44 C 8.2170 8.4721 5.0908 45 C 8.9162 7.2202 5.1019 46 C 10.3774 7.2280 5.0708 47 C 11.0909 8.4708 5.0189 48 C 12.5359 8.4719 5.0039 49 C 13.2516 7.2341 5.0394 50 C 14.7052 7.2341 5.0394 51 C 15.4210 8.4719 5.0039 52 C 16.8659 8.4708 5.0189 53 C 17.5794 7.2280 5.0708 54 C 19.0407 7.2202 5.1019 55 C 19.7399 8.4721 5.0908 56 C 21.1874 8.4800 5.1328 57 C 21.8947 7.2411 5.1703 58 C 6.7556 6.0385 5.1772 59 C 8.1625 6.0243 5.1468 60 C 11.1246 6.0267 5.1001 61 C 12.5080 6.0283 5.0850 62 C 15.4488 6.0283 5.0850 63 C 16.8322 6.0267 5.1001 64 C 19.7943 6.0243 5.1468 65 C 21.2013 6.0385 5.1772 66 H 6.2115 14.3341 5.2095 67 H 8.6601 14.3691 5.1557 68 H 10.6183 14.3619 5.1399 69 H 13.0148 14.3600 5.1125 70 H 14.9420 14.3600 5.1125 71 H 17.3386 14.3619 5.1399 72 H 19.2968 14.3691 5.1557 73 H 21.7454 14.3341 5.2095 74 H 21.7454 5.0895 5.2095 75 H 19.2968 5.0545 5.1557 76 H 17.3386 5.0618 5.1399 77 H 14.9420 5.0637 5.1125 78 H 13.0148 5.0637 5.1125 79 H 10.6183 5.0618 5.1399 80 H 8.6601 5.0545 5.1557 81 H 6.2115 5.0895 5.2095 82 H 4.9682 7.2552 5.1943 83 H 4.9879 9.7118 5.1682 84 H 4.9682 12.1684 5.1943 85 H 22.9886 12.1684 5.1943 86 H 22.9689 9.7118 5.1682 87 H 22.9886 7.2552 5.1943 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:53:50 -3.01 -935.174203 3 5 iter: 2 00:54:05 -4.00 -3.03 -935.175050 3 4 iter: 3 00:54:19 -4.68 -3.41 -935.175857 2 3 iter: 4 00:54:34 -5.22 -3.83 -935.175392 2 2 iter: 5 00:54:49 -5.83 -4.09 -935.175924 2 2 iter: 6 00:55:03 -6.50 -4.47 -935.175921 2 2 iter: 7 00:55:18 -7.06 -4.85 -935.175853 1 2 iter: 8 00:55:32 -7.60 -5.18 -935.176012 1 1 ------------------------------------ Converged After 8 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +663.181646 Potential: -716.266084 External: +0.000000 XC: -889.125823 Entropy (-ST): -0.000147 Local: +7.034324 ------------------------- Free Energy: -935.176086 Zero Kelvin: -935.176012 Fermi Level: -3.13166 Band Eigenvalues Occupancy 0 -21.91842 2.00000 1 -21.68819 2.00000 2 -21.31673 2.00000 3 -21.08398 2.00000 4 -20.84781 2.00000 5 -20.81752 2.00000 6 -20.49752 2.00000 7 -20.08518 2.00000 8 -20.07200 2.00000 9 -19.76287 2.00000 10 -19.61879 2.00000 11 -19.55983 2.00000 12 -19.24193 2.00000 13 -19.19705 2.00000 14 -19.19396 2.00000 15 -19.07530 2.00000 16 -18.83813 2.00000 17 -18.47389 2.00000 18 -18.35792 2.00000 19 -18.28746 2.00000 20 -18.05769 2.00000 21 -17.91522 2.00000 22 -17.81282 2.00000 23 -17.64913 2.00000 24 -17.51176 2.00000 25 -17.47807 2.00000 26 -17.44752 2.00000 27 -17.39732 2.00000 28 -17.28115 2.00000 29 -16.71751 2.00000 30 -16.64587 2.00000 31 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2.00000 79 -9.73287 2.00000 80 -9.66506 2.00000 81 -9.50340 2.00000 82 -9.46065 2.00000 83 -9.41097 2.00000 84 -9.36673 2.00000 85 -9.35652 2.00000 86 -9.19219 2.00000 87 -9.16322 2.00000 88 -9.12602 2.00000 89 -9.07305 2.00000 90 -9.01788 2.00000 91 -8.83673 2.00000 92 -8.80657 2.00000 93 -8.78895 2.00000 94 -8.78827 2.00000 95 -8.78699 2.00000 96 -8.72052 2.00000 97 -8.60841 2.00000 98 -8.57366 2.00000 99 -8.53444 2.00000 100 -8.40342 2.00000 101 -8.33828 2.00000 102 -8.11579 2.00000 103 -8.01253 2.00000 104 -8.00210 2.00000 105 -7.92954 2.00000 106 -7.87717 2.00000 107 -7.81994 2.00000 108 -7.81169 2.00000 109 -7.80145 2.00000 110 -7.79869 2.00000 111 -7.75121 2.00000 112 -7.57773 2.00000 113 -7.50969 2.00000 114 -7.31668 2.00000 115 -7.11385 2.00000 116 -7.10278 2.00000 117 -7.03436 2.00000 118 -7.02613 2.00000 119 -7.02366 2.00000 120 -6.73672 2.00000 121 -6.65155 2.00000 122 -6.55632 2.00000 123 -6.54105 2.00000 124 -6.49990 2.00000 125 -6.20133 2.00000 126 -6.19604 2.00000 127 -5.75358 2.00000 128 -5.71196 2.00000 129 -5.62635 2.00000 130 -5.52261 2.00000 131 -5.46291 2.00000 132 -5.44561 2.00000 133 -5.27521 2.00000 134 -5.17174 2.00000 135 -4.98833 2.00000 136 -4.81992 2.00000 137 -4.43821 2.00000 138 -4.34570 2.00000 139 -3.20943 1.99916 140 -3.05389 0.00084 141 -2.13868 0.00000 142 -2.13362 0.00000 143 -1.92466 0.00000 144 -1.81355 0.00000 145 -1.29137 0.00000 146 -1.17032 0.00000 147 -1.10403 0.00000 148 -0.95158 0.00000 149 -0.92308 0.00000 150 -0.63592 0.00000 151 -0.58625 0.00000 152 -0.29950 0.00000 153 -0.27734 0.00000 Dipole Moment: [ 1.15862619e-06 1.48006927e-06 -5.10108166e-02] Forces in eV/Ang: 0 H -0.00346 0.00000 0.00130 1 C 0.00333 0.00000 -0.00635 2 C -0.01207 0.00000 -0.00099 3 C -0.00976 0.00000 0.01218 4 C 0.00682 0.00000 -0.01846 5 C -0.00682 0.00000 -0.01846 6 C 0.00976 0.00000 0.01218 7 C 0.01207 0.00000 -0.00099 8 C -0.00333 0.00000 -0.00635 9 H 0.00346 0.00000 0.00130 10 C -0.00443 0.00557 -0.00155 11 C -0.00056 -0.00025 0.00857 12 C -0.00008 0.00684 -0.00438 13 C -0.00316 0.00412 -0.00923 14 C -0.00423 -0.00543 0.00408 15 C -0.00692 -0.00356 0.00213 16 C -0.00723 -0.00192 -0.00775 17 C 0.00160 0.00387 0.00235 18 C -0.00160 0.00387 0.00235 19 C 0.00723 -0.00192 -0.00775 20 C 0.00692 -0.00356 0.00213 21 C 0.00423 -0.00543 0.00408 22 C 0.00316 0.00412 -0.00923 23 C 0.00008 0.00684 -0.00438 24 C 0.00056 -0.00025 0.00857 25 C 0.00443 0.00557 -0.00155 26 C 0.00445 0.00000 0.00473 27 C 0.00116 0.00271 0.01043 28 C 0.00162 0.00100 0.00466 29 C 0.00913 0.00000 -0.00029 30 C 0.01308 0.00000 0.00951 31 C 0.01054 0.00064 0.00356 32 C 0.00801 0.00241 0.00752 33 C 0.00222 0.00000 0.00020 34 C -0.00222 0.00000 0.00020 35 C -0.00801 0.00241 0.00752 36 C -0.01054 0.00064 0.00356 37 C -0.01308 0.00000 0.00951 38 C -0.00913 0.00000 -0.00029 39 C -0.00162 0.00100 0.00466 40 C -0.00116 0.00271 0.01043 41 C -0.00445 0.00000 0.00473 42 C -0.00443 -0.00557 -0.00155 43 C 0.00116 -0.00271 0.01043 44 C 0.00162 -0.00100 0.00466 45 C -0.00316 -0.00412 -0.00923 46 C -0.00423 0.00543 0.00408 47 C 0.01054 -0.00064 0.00356 48 C 0.00801 -0.00241 0.00752 49 C 0.00160 -0.00387 0.00235 50 C -0.00160 -0.00387 0.00235 51 C -0.00801 -0.00241 0.00752 52 C -0.01054 -0.00064 0.00356 53 C 0.00423 0.00543 0.00408 54 C 0.00316 -0.00412 -0.00923 55 C -0.00162 -0.00100 0.00466 56 C -0.00116 -0.00271 0.01043 57 C 0.00443 -0.00557 -0.00155 58 C -0.00056 0.00025 0.00857 59 C -0.00008 -0.00684 -0.00438 60 C -0.00692 0.00356 0.00213 61 C -0.00723 0.00192 -0.00775 62 C 0.00723 0.00192 -0.00775 63 C 0.00692 0.00356 0.00213 64 C 0.00008 -0.00684 -0.00438 65 C 0.00056 0.00025 0.00857 66 H -0.00312 -0.00387 -0.00263 67 H 0.00794 0.00812 0.00028 68 H -0.00089 0.00139 0.00049 69 H 0.00014 -0.00673 0.00276 70 H -0.00014 -0.00673 0.00276 71 H 0.00089 0.00139 0.00049 72 H -0.00794 0.00812 0.00028 73 H 0.00312 -0.00387 -0.00263 74 H 0.00312 0.00387 -0.00263 75 H -0.00794 -0.00812 0.00028 76 H 0.00089 -0.00139 0.00049 77 H -0.00014 0.00673 0.00276 78 H 0.00014 0.00673 0.00276 79 H -0.00089 -0.00139 0.00049 80 H 0.00794 -0.00812 0.00028 81 H -0.00312 0.00387 -0.00263 82 H -0.00851 -0.00416 0.00781 83 H 0.00218 0.00000 0.00938 84 H -0.00851 0.00416 0.00781 85 H 0.00851 0.00416 0.00781 86 H -0.00218 0.00000 0.00938 87 H 0.00851 -0.00416 0.00781 Positions: 0 H 8.4149 9.7118 8.2521 1 C 9.4864 9.7118 8.2951 2 C 10.7119 9.7118 8.3181 3 C 12.0663 9.7118 8.3329 4 C 13.3059 9.7118 8.3398 5 C 14.6509 9.7118 8.3398 6 C 15.8905 9.7118 8.3329 7 C 17.2449 9.7118 8.3181 8 C 18.4704 9.7118 8.2951 9 H 19.5420 9.7118 8.2521 10 C 6.0652 12.1847 5.1764 11 C 6.7590 13.3875 5.1801 12 C 8.1661 13.4020 5.1462 13 C 8.9180 12.2045 5.1051 14 C 10.3791 12.1959 5.0759 15 C 11.1259 13.3975 5.1062 16 C 12.5089 13.3956 5.0888 17 C 13.2521 12.1901 5.0434 18 C 14.7047 12.1901 5.0434 19 C 15.4479 13.3956 5.0888 20 C 16.8310 13.3975 5.1062 21 C 17.5777 12.1959 5.0759 22 C 19.0389 12.2045 5.1051 23 C 19.7907 13.4020 5.1462 24 C 21.1978 13.3875 5.1801 25 C 21.8917 12.1847 5.1764 26 C 6.0860 9.7118 5.1545 27 C 6.7717 10.9446 5.1417 28 C 8.2190 10.9523 5.0974 29 C 8.9378 9.7118 5.0597 30 C 10.3764 9.7118 5.0167 31 C 11.0930 10.9532 5.0235 32 C 12.5374 10.9522 5.0090 33 C 13.2602 9.7118 4.9888 34 C 14.6966 9.7118 4.9888 35 C 15.4195 10.9522 5.0090 36 C 16.8639 10.9532 5.0235 37 C 17.5804 9.7118 5.0167 38 C 19.0190 9.7118 5.0597 39 C 19.7378 10.9523 5.0974 40 C 21.1851 10.9446 5.1417 41 C 21.8708 9.7118 5.1545 42 C 6.0652 7.2389 5.1764 43 C 6.7717 8.4790 5.1417 44 C 8.2190 8.4713 5.0974 45 C 8.9180 7.2191 5.1051 46 C 10.3791 7.2277 5.0759 47 C 11.0930 8.4704 5.0235 48 C 12.5374 8.4714 5.0090 49 C 13.2521 7.2336 5.0434 50 C 14.7047 7.2336 5.0434 51 C 15.4195 8.4714 5.0090 52 C 16.8639 8.4704 5.0235 53 C 17.5777 7.2277 5.0759 54 C 19.0389 7.2191 5.1051 55 C 19.7378 8.4713 5.0974 56 C 21.1851 8.4790 5.1417 57 C 21.8917 7.2389 5.1764 58 C 6.7590 6.0362 5.1801 59 C 8.1661 6.0216 5.1462 60 C 11.1259 6.0262 5.1062 61 C 12.5089 6.0280 5.0888 62 C 15.4479 6.0280 5.0888 63 C 16.8310 6.0262 5.1062 64 C 19.7907 6.0216 5.1462 65 C 21.1978 6.0362 5.1801 66 H 6.2153 14.3368 5.2113 67 H 8.6665 14.3712 5.1506 68 H 10.6192 14.3621 5.1481 69 H 13.0170 14.3593 5.1167 70 H 14.9399 14.3593 5.1167 71 H 17.3376 14.3621 5.1481 72 H 19.2904 14.3712 5.1506 73 H 21.7416 14.3368 5.2113 74 H 21.7416 5.0868 5.2113 75 H 19.2904 5.0524 5.1506 76 H 17.3376 5.0615 5.1481 77 H 14.9399 5.0644 5.1167 78 H 13.0170 5.0644 5.1167 79 H 10.6192 5.0615 5.1481 80 H 8.6665 5.0524 5.1506 81 H 6.2153 5.0868 5.2113 82 H 4.9712 7.2523 5.2022 83 H 4.9913 9.7118 5.1825 84 H 4.9712 12.1714 5.2022 85 H 22.9857 12.1714 5.2022 86 H 22.9655 9.7118 5.1825 87 H 22.9857 7.2523 5.2022 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:55:50 -0.49 -934.363120 9 12 iter: 2 00:56:06 -1.49 -1.76 -935.090385 11 12 iter: 3 00:56:22 -2.12 -2.13 -935.121244 6 10 iter: 4 00:56:38 -2.79 -2.53 -935.164738 5 9 iter: 5 00:56:52 -3.36 -2.84 -935.170623 2 3 iter: 6 00:57:07 -4.04 -3.24 -935.172552 2 3 iter: 7 00:57:22 -4.59 -3.63 -935.172457 2 3 iter: 8 00:57:37 -5.07 -3.87 -935.172579 2 3 iter: 9 00:57:51 -5.69 -4.27 -935.172508 1 2 iter: 10 00:58:06 -6.20 -4.53 -935.172412 2 2 iter: 11 00:58:20 -6.63 -4.99 -935.172444 1 1 iter: 12 00:58:35 -7.02 -5.15 -935.172426 1 1 iter: 13 00:58:49 -7.38 -5.39 -935.172437 1 1 iter: 14 00:59:04 -7.70 -5.56 -935.172436 1 1 ------------------------------------ Converged After 14 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +663.165535 Potential: -716.242977 External: +0.000000 XC: -889.127619 Entropy (-ST): -0.000157 Local: +7.032704 ------------------------- Free Energy: -935.172514 Zero Kelvin: -935.172436 Fermi Level: -3.13318 Band Eigenvalues Occupancy 0 -21.92084 2.00000 1 -21.68568 2.00000 2 -21.31548 2.00000 3 -21.08840 2.00000 4 -20.84795 2.00000 5 -20.81603 2.00000 6 -20.49788 2.00000 7 -20.08525 2.00000 8 -20.07010 2.00000 9 -19.76681 2.00000 10 -19.61843 2.00000 11 -19.55930 2.00000 12 -19.23889 2.00000 13 -19.19745 2.00000 14 -19.19404 2.00000 15 -19.07562 2.00000 16 -18.83809 2.00000 17 -18.47224 2.00000 18 -18.35384 2.00000 19 -18.28817 2.00000 20 -18.06169 2.00000 21 -17.91715 2.00000 22 -17.81486 2.00000 23 -17.64901 2.00000 24 -17.51188 2.00000 25 -17.47303 2.00000 26 -17.44972 2.00000 27 -17.39712 2.00000 28 -17.28014 2.00000 29 -16.71464 2.00000 30 -16.64745 2.00000 31 -15.83790 2.00000 32 -15.80343 2.00000 33 -15.80162 2.00000 34 -15.39637 2.00000 35 -15.35408 2.00000 36 -15.15563 2.00000 37 -15.05239 2.00000 38 -15.02739 2.00000 39 -14.90587 2.00000 40 -14.80601 2.00000 41 -14.52994 2.00000 42 -14.33065 2.00000 43 -14.27178 2.00000 44 -14.18311 2.00000 45 -13.62938 2.00000 46 -13.52800 2.00000 47 -13.38985 2.00000 48 -13.37320 2.00000 49 -13.09703 2.00000 50 -12.97732 2.00000 51 -12.88205 2.00000 52 -12.71254 2.00000 53 -12.55338 2.00000 54 -12.33680 2.00000 55 -12.30061 2.00000 56 -12.12862 2.00000 57 -12.04395 2.00000 58 -11.88953 2.00000 59 -11.81975 2.00000 60 -11.70902 2.00000 61 -11.68080 2.00000 62 -11.44433 2.00000 63 -11.15963 2.00000 64 -11.07682 2.00000 65 -11.05750 2.00000 66 -10.98467 2.00000 67 -10.85546 2.00000 68 -10.61382 2.00000 69 -10.56736 2.00000 70 -10.45720 2.00000 71 -10.40851 2.00000 72 -10.30677 2.00000 73 -10.26853 2.00000 74 -10.09772 2.00000 75 -10.09746 2.00000 76 -9.86409 2.00000 77 -9.79876 2.00000 78 -9.75162 2.00000 79 -9.73691 2.00000 80 -9.66404 2.00000 81 -9.49936 2.00000 82 -9.46438 2.00000 83 -9.41008 2.00000 84 -9.36576 2.00000 85 -9.35905 2.00000 86 -9.18941 2.00000 87 -9.16913 2.00000 88 -9.12925 2.00000 89 -9.07541 2.00000 90 -9.01855 2.00000 91 -8.83709 2.00000 92 -8.80444 2.00000 93 -8.79154 2.00000 94 -8.79016 2.00000 95 -8.78792 2.00000 96 -8.71909 2.00000 97 -8.60800 2.00000 98 -8.57396 2.00000 99 -8.53593 2.00000 100 -8.40439 2.00000 101 -8.33771 2.00000 102 -8.11440 2.00000 103 -8.01770 2.00000 104 -8.00062 2.00000 105 -7.92951 2.00000 106 -7.87605 2.00000 107 -7.81746 2.00000 108 -7.81201 2.00000 109 -7.80271 2.00000 110 -7.79538 2.00000 111 -7.75166 2.00000 112 -7.57973 2.00000 113 -7.51465 2.00000 114 -7.31494 2.00000 115 -7.11151 2.00000 116 -7.09882 2.00000 117 -7.03764 2.00000 118 -7.02531 2.00000 119 -7.02513 2.00000 120 -6.73400 2.00000 121 -6.65312 2.00000 122 -6.55688 2.00000 123 -6.54153 2.00000 124 -6.49904 2.00000 125 -6.20014 2.00000 126 -6.19281 2.00000 127 -5.75665 2.00000 128 -5.71236 2.00000 129 -5.62861 2.00000 130 -5.52450 2.00000 131 -5.46519 2.00000 132 -5.44203 2.00000 133 -5.27383 2.00000 134 -5.17224 2.00000 135 -4.98780 2.00000 136 -4.81765 2.00000 137 -4.43625 2.00000 138 -4.34716 2.00000 139 -3.21020 1.99910 140 -3.05615 0.00090 141 -2.13769 0.00000 142 -2.13300 0.00000 143 -1.92429 0.00000 144 -1.81420 0.00000 145 -1.29217 0.00000 146 -1.17135 0.00000 147 -1.10309 0.00000 148 -0.95227 0.00000 149 -0.92419 0.00000 150 -0.63684 0.00000 151 -0.58693 0.00000 152 -0.29880 0.00000 153 -0.27617 0.00000 Dipole Moment: [ 1.15042661e-06 1.48630790e-06 -5.05962739e-02] Forces in eV/Ang: 0 H -0.01350 0.00000 -0.00286 1 C -0.01388 0.00000 0.00349 2 C 0.00832 0.00000 -0.00201 3 C 0.00541 0.00000 -0.00851 4 C 0.00743 0.00000 -0.01613 5 C -0.00743 0.00000 -0.01613 6 C -0.00541 0.00000 -0.00851 7 C -0.00832 0.00000 -0.00201 8 C 0.01388 0.00000 0.00349 9 H 0.01350 0.00000 -0.00286 10 C -0.00922 -0.00714 0.00686 11 C 0.00286 0.00133 -0.00639 12 C 0.00005 -0.00658 0.00933 13 C 0.01337 -0.00254 -0.00565 14 C -0.01066 -0.00298 -0.00672 15 C -0.01408 -0.00560 0.00168 16 C -0.00622 0.00387 -0.00129 17 C -0.00452 -0.00775 0.00215 18 C 0.00452 -0.00775 0.00215 19 C 0.00622 0.00387 -0.00129 20 C 0.01408 -0.00560 0.00168 21 C 0.01066 -0.00298 -0.00672 22 C -0.01337 -0.00254 -0.00565 23 C -0.00005 -0.00658 0.00933 24 C -0.00286 0.00133 -0.00639 25 C 0.00922 -0.00714 0.00686 26 C 0.00700 0.00000 0.00308 27 C -0.00059 -0.01093 -0.00365 28 C 0.00866 -0.01207 0.00459 29 C -0.00332 0.00000 0.00846 30 C -0.01029 0.00000 -0.01588 31 C -0.00624 -0.00537 0.01619 32 C -0.01303 -0.00998 0.00416 33 C -0.00214 0.00000 -0.01076 34 C 0.00214 0.00000 -0.01076 35 C 0.01303 -0.00998 0.00416 36 C 0.00624 -0.00537 0.01619 37 C 0.01029 0.00000 -0.01588 38 C 0.00332 0.00000 0.00846 39 C -0.00866 -0.01207 0.00459 40 C 0.00059 -0.01093 -0.00365 41 C -0.00700 0.00000 0.00308 42 C -0.00922 0.00714 0.00686 43 C -0.00059 0.01093 -0.00365 44 C 0.00866 0.01207 0.00459 45 C 0.01337 0.00254 -0.00565 46 C -0.01066 0.00298 -0.00672 47 C -0.00624 0.00537 0.01619 48 C -0.01303 0.00998 0.00416 49 C -0.00452 0.00775 0.00215 50 C 0.00452 0.00775 0.00215 51 C 0.01303 0.00998 0.00416 52 C 0.00624 0.00537 0.01619 53 C 0.01066 0.00298 -0.00672 54 C -0.01337 0.00254 -0.00565 55 C -0.00866 0.01207 0.00459 56 C 0.00059 0.01093 -0.00365 57 C 0.00922 0.00714 0.00686 58 C 0.00286 -0.00133 -0.00639 59 C 0.00005 0.00658 0.00933 60 C -0.01408 0.00560 0.00168 61 C -0.00622 -0.00387 -0.00129 62 C 0.00622 -0.00387 -0.00129 63 C 0.01408 0.00560 0.00168 64 C -0.00005 0.00658 0.00933 65 C -0.00286 -0.00133 -0.00639 66 H -0.00793 -0.00765 -0.00450 67 H -0.01174 -0.00958 -0.00232 68 H 0.00269 0.00125 -0.00057 69 H -0.00404 0.00378 -0.00247 70 H 0.00404 0.00378 -0.00247 71 H -0.00269 0.00125 -0.00057 72 H 0.01174 -0.00958 -0.00232 73 H 0.00793 -0.00765 -0.00450 74 H 0.00793 0.00765 -0.00450 75 H 0.01174 0.00958 -0.00232 76 H -0.00269 -0.00125 -0.00057 77 H 0.00404 -0.00378 -0.00247 78 H -0.00404 -0.00378 -0.00247 79 H 0.00269 -0.00125 -0.00057 80 H -0.01174 0.00958 -0.00232 81 H -0.00793 0.00765 -0.00450 82 H -0.00490 -0.00110 0.00555 83 H -0.00567 0.00000 0.00808 84 H -0.00490 0.00110 0.00555 85 H 0.00490 0.00110 0.00555 86 H 0.00567 0.00000 0.00808 87 H 0.00490 -0.00110 0.00555 Positions: 0 H 8.4151 9.7118 8.2515 1 C 9.4867 9.7118 8.2952 2 C 10.7123 9.7118 8.3172 3 C 12.0666 9.7118 8.3318 4 C 13.3060 9.7118 8.3386 5 C 14.6508 9.7118 8.3386 6 C 15.8902 9.7118 8.3318 7 C 17.2445 9.7118 8.3172 8 C 18.4701 9.7118 8.2952 9 H 19.5417 9.7118 8.2515 10 C 6.0628 12.1840 5.1753 11 C 6.7567 13.3868 5.1796 12 C 8.1639 13.4012 5.1464 13 C 8.9164 12.2042 5.1049 14 C 10.3777 12.1956 5.0752 15 C 11.1248 13.3968 5.1055 16 C 12.5082 13.3953 5.0880 17 C 13.2518 12.1898 5.0424 18 C 14.7050 12.1898 5.0424 19 C 15.4487 13.3953 5.0880 20 C 16.8320 13.3968 5.1055 21 C 17.5791 12.1956 5.0752 22 C 19.0404 12.2042 5.1049 23 C 19.7929 13.4012 5.1464 24 C 21.2001 13.3868 5.1796 25 C 21.8941 12.1840 5.1753 26 C 6.0841 9.7118 5.1542 27 C 6.7698 10.9442 5.1407 28 C 8.2173 10.9519 5.0969 29 C 8.9362 9.7118 5.0594 30 C 10.3750 9.7118 5.0157 31 C 11.0918 10.9530 5.0229 32 C 12.5366 10.9520 5.0080 33 C 13.2599 9.7118 4.9874 34 C 14.6969 9.7118 4.9874 35 C 15.4202 10.9520 5.0080 36 C 16.8650 10.9530 5.0229 37 C 17.5818 9.7118 5.0157 38 C 19.0206 9.7118 5.0594 39 C 19.7395 10.9519 5.0969 40 C 21.1870 10.9442 5.1407 41 C 21.8728 9.7118 5.1542 42 C 6.0628 7.2396 5.1753 43 C 6.7698 8.4795 5.1407 44 C 8.2173 8.4717 5.0969 45 C 8.9164 7.2195 5.1049 46 C 10.3777 7.2281 5.0752 47 C 11.0918 8.4706 5.0229 48 C 12.5366 8.4717 5.0080 49 C 13.2518 7.2339 5.0424 50 C 14.7050 7.2339 5.0424 51 C 15.4202 8.4717 5.0080 52 C 16.8650 8.4706 5.0229 53 C 17.5791 7.2281 5.0752 54 C 19.0404 7.2195 5.1049 55 C 19.7395 8.4717 5.0969 56 C 21.1870 8.4795 5.1407 57 C 21.8941 7.2396 5.1753 58 C 6.7567 6.0369 5.1796 59 C 8.1639 6.0225 5.1464 60 C 11.1248 6.0268 5.1055 61 C 12.5082 6.0284 5.0880 62 C 15.4487 6.0284 5.0880 63 C 16.8320 6.0268 5.1055 64 C 19.7929 6.0225 5.1464 65 C 21.2001 6.0369 5.1796 66 H 6.2126 14.3359 5.2114 67 H 8.6636 14.3705 5.1509 68 H 10.6181 14.3613 5.1472 69 H 13.0160 14.3591 5.1157 70 H 14.9408 14.3591 5.1157 71 H 17.3387 14.3613 5.1472 72 H 19.2932 14.3705 5.1509 73 H 21.7442 14.3359 5.2114 74 H 21.7442 5.0877 5.2114 75 H 19.2932 5.0531 5.1509 76 H 17.3387 5.0623 5.1472 77 H 14.9408 5.0645 5.1157 78 H 13.0160 5.0645 5.1157 79 H 10.6181 5.0623 5.1472 80 H 8.6636 5.0531 5.1509 81 H 6.2126 5.0877 5.2114 82 H 4.9688 7.2529 5.2003 83 H 4.9892 9.7118 5.1838 84 H 4.9688 12.1707 5.2003 85 H 22.9881 12.1707 5.2003 86 H 22.9676 9.7118 5.1838 87 H 22.9881 7.2529 5.2003 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:59:22 -1.64 -935.123315 4 11 iter: 2 00:59:37 -2.68 -2.42 -935.173834 5 11 iter: 3 00:59:53 -3.61 -2.69 -935.172165 4 7 iter: 4 01:00:08 -3.88 -2.97 -935.172689 2 6 iter: 5 01:00:23 -4.41 -3.43 -935.173297 1 3 iter: 6 01:00:38 -5.14 -3.72 -935.173273 2 3 iter: 7 01:00:52 -5.82 -4.11 -935.173252 1 2 iter: 8 01:01:07 -6.31 -4.46 -935.173438 1 2 iter: 9 01:01:21 -6.80 -4.83 -935.173545 1 1 iter: 10 01:01:36 -7.20 -4.99 -935.173488 1 2 iter: 11 01:01:51 -7.62 -5.46 -935.173473 1 1 ------------------------------------ Converged After 11 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.859926 Potential: -716.009681 External: +0.000000 XC: -889.057519 Entropy (-ST): -0.000149 Local: +7.033875 ------------------------- Free Energy: -935.173548 Zero Kelvin: -935.173473 Fermi Level: -3.13302 Band Eigenvalues Occupancy 0 -21.91909 2.00000 1 -21.68582 2.00000 2 -21.31527 2.00000 3 -21.08580 2.00000 4 -20.84688 2.00000 5 -20.81617 2.00000 6 -20.49650 2.00000 7 -20.08430 2.00000 8 -20.07056 2.00000 9 -19.76453 2.00000 10 -19.61917 2.00000 11 -19.55865 2.00000 12 -19.24026 2.00000 13 -19.19691 2.00000 14 -19.19343 2.00000 15 -19.07581 2.00000 16 -18.83754 2.00000 17 -18.47249 2.00000 18 -18.35570 2.00000 19 -18.28824 2.00000 20 -18.05883 2.00000 21 -17.91617 2.00000 22 -17.81314 2.00000 23 -17.64843 2.00000 24 -17.51140 2.00000 25 -17.47598 2.00000 26 -17.44783 2.00000 27 -17.39720 2.00000 28 -17.28019 2.00000 29 -16.71663 2.00000 30 -16.64607 2.00000 31 -15.83729 2.00000 32 -15.80346 2.00000 33 -15.80214 2.00000 34 -15.39501 2.00000 35 -15.35362 2.00000 36 -15.15643 2.00000 37 -15.05161 2.00000 38 -15.02627 2.00000 39 -14.90619 2.00000 40 -14.80497 2.00000 41 -14.53029 2.00000 42 -14.33218 2.00000 43 -14.27225 2.00000 44 -14.18317 2.00000 45 -13.63084 2.00000 46 -13.52577 2.00000 47 -13.38933 2.00000 48 -13.37405 2.00000 49 -13.09843 2.00000 50 -12.97633 2.00000 51 -12.88063 2.00000 52 -12.71091 2.00000 53 -12.55270 2.00000 54 -12.33605 2.00000 55 -12.30087 2.00000 56 -12.12818 2.00000 57 -12.04368 2.00000 58 -11.89031 2.00000 59 -11.82188 2.00000 60 -11.70997 2.00000 61 -11.68146 2.00000 62 -11.44307 2.00000 63 -11.15653 2.00000 64 -11.07564 2.00000 65 -11.05860 2.00000 66 -10.98616 2.00000 67 -10.85318 2.00000 68 -10.61263 2.00000 69 -10.56880 2.00000 70 -10.45680 2.00000 71 -10.41016 2.00000 72 -10.30514 2.00000 73 -10.26844 2.00000 74 -10.10013 2.00000 75 -10.09614 2.00000 76 -9.86530 2.00000 77 -9.79890 2.00000 78 -9.75211 2.00000 79 -9.73357 2.00000 80 -9.66498 2.00000 81 -9.50207 2.00000 82 -9.46194 2.00000 83 -9.41157 2.00000 84 -9.36589 2.00000 85 -9.35806 2.00000 86 -9.19106 2.00000 87 -9.16581 2.00000 88 -9.12746 2.00000 89 -9.07383 2.00000 90 -9.01910 2.00000 91 -8.83628 2.00000 92 -8.80573 2.00000 93 -8.79029 2.00000 94 -8.78866 2.00000 95 -8.78821 2.00000 96 -8.72122 2.00000 97 -8.60869 2.00000 98 -8.57432 2.00000 99 -8.53551 2.00000 100 -8.40331 2.00000 101 -8.33811 2.00000 102 -8.11600 2.00000 103 -8.01473 2.00000 104 -8.00141 2.00000 105 -7.92927 2.00000 106 -7.87619 2.00000 107 -7.81981 2.00000 108 -7.81285 2.00000 109 -7.80240 2.00000 110 -7.79710 2.00000 111 -7.75141 2.00000 112 -7.57824 2.00000 113 -7.51239 2.00000 114 -7.31493 2.00000 115 -7.11234 2.00000 116 -7.10203 2.00000 117 -7.03590 2.00000 118 -7.02522 2.00000 119 -7.02455 2.00000 120 -6.73646 2.00000 121 -6.65164 2.00000 122 -6.55642 2.00000 123 -6.54138 2.00000 124 -6.49923 2.00000 125 -6.20058 2.00000 126 -6.19470 2.00000 127 -5.75455 2.00000 128 -5.71195 2.00000 129 -5.62721 2.00000 130 -5.52345 2.00000 131 -5.46378 2.00000 132 -5.44447 2.00000 133 -5.27457 2.00000 134 -5.17226 2.00000 135 -4.98738 2.00000 136 -4.81756 2.00000 137 -4.43797 2.00000 138 -4.34639 2.00000 139 -3.21062 1.99915 140 -3.05543 0.00085 141 -2.13779 0.00000 142 -2.13292 0.00000 143 -1.92521 0.00000 144 -1.81430 0.00000 145 -1.29231 0.00000 146 -1.17141 0.00000 147 -1.10381 0.00000 148 -0.95294 0.00000 149 -0.92469 0.00000 150 -0.63666 0.00000 151 -0.58775 0.00000 152 -0.29982 0.00000 153 -0.27778 0.00000 Dipole Moment: [ 1.15734890e-06 1.48025019e-06 -5.07082921e-02] Forces in eV/Ang: 0 H -0.01241 0.00000 -0.00175 1 C -0.00969 0.00000 0.00128 2 C -0.00141 0.00000 0.00017 3 C -0.00192 0.00000 -0.00463 4 C 0.00242 0.00000 -0.01604 5 C -0.00242 0.00000 -0.01604 6 C 0.00192 0.00000 -0.00463 7 C 0.00141 0.00000 0.00017 8 C 0.00969 0.00000 0.00128 9 H 0.01241 0.00000 -0.00175 10 C -0.00247 -0.00086 0.01030 11 C 0.00288 -0.00408 -0.00458 12 C -0.00053 -0.00380 0.00424 13 C 0.00546 -0.00491 -0.01101 14 C 0.00054 -0.00237 -0.00074 15 C -0.00693 -0.00025 -0.00004 16 C -0.00807 -0.00242 -0.00268 17 C -0.00398 -0.00343 0.00180 18 C 0.00398 -0.00343 0.00180 19 C 0.00807 -0.00242 -0.00268 20 C 0.00693 -0.00025 -0.00004 21 C -0.00054 -0.00237 -0.00074 22 C -0.00546 -0.00491 -0.01101 23 C 0.00053 -0.00380 0.00424 24 C -0.00288 -0.00408 -0.00458 25 C 0.00247 -0.00086 0.01030 26 C 0.00427 0.00000 -0.00256 27 C 0.00319 -0.00050 -0.00028 28 C 0.00680 0.00313 0.00565 29 C 0.00239 0.00000 0.00304 30 C -0.00248 0.00000 -0.00376 31 C -0.00653 -0.00555 0.00955 32 C -0.00473 -0.00484 0.00504 33 C -0.00163 0.00000 -0.00909 34 C 0.00163 0.00000 -0.00909 35 C 0.00473 -0.00484 0.00504 36 C 0.00653 -0.00555 0.00955 37 C 0.00248 0.00000 -0.00376 38 C -0.00239 0.00000 0.00304 39 C -0.00680 0.00313 0.00565 40 C -0.00319 -0.00050 -0.00028 41 C -0.00427 0.00000 -0.00256 42 C -0.00247 0.00086 0.01030 43 C 0.00319 0.00050 -0.00028 44 C 0.00680 -0.00313 0.00565 45 C 0.00546 0.00491 -0.01101 46 C 0.00054 0.00237 -0.00074 47 C -0.00653 0.00555 0.00955 48 C -0.00473 0.00484 0.00504 49 C -0.00398 0.00343 0.00180 50 C 0.00398 0.00343 0.00180 51 C 0.00473 0.00484 0.00504 52 C 0.00653 0.00555 0.00955 53 C -0.00054 0.00237 -0.00074 54 C -0.00546 0.00491 -0.01101 55 C -0.00680 -0.00313 0.00565 56 C -0.00319 0.00050 -0.00028 57 C 0.00247 0.00086 0.01030 58 C 0.00288 0.00408 -0.00458 59 C -0.00053 0.00380 0.00424 60 C -0.00693 0.00025 -0.00004 61 C -0.00807 0.00242 -0.00268 62 C 0.00807 0.00242 -0.00268 63 C 0.00693 0.00025 -0.00004 64 C 0.00053 0.00380 0.00424 65 C -0.00288 0.00408 -0.00458 66 H -0.00393 -0.00615 -0.00566 67 H -0.00778 -0.00474 -0.00047 68 H 0.00233 0.00462 -0.00009 69 H -0.00368 0.00364 -0.00070 70 H 0.00368 0.00364 -0.00070 71 H -0.00233 0.00462 -0.00009 72 H 0.00778 -0.00474 -0.00047 73 H 0.00393 -0.00615 -0.00566 74 H 0.00393 0.00615 -0.00566 75 H 0.00778 0.00474 -0.00047 76 H -0.00233 -0.00462 -0.00009 77 H 0.00368 -0.00364 -0.00070 78 H -0.00368 -0.00364 -0.00070 79 H 0.00233 -0.00462 -0.00009 80 H -0.00778 0.00474 -0.00047 81 H -0.00393 0.00615 -0.00566 82 H -0.00423 0.00000 0.00795 83 H -0.00160 0.00000 0.00487 84 H -0.00423 -0.00000 0.00795 85 H 0.00423 -0.00000 0.00795 86 H 0.00160 0.00000 0.00487 87 H 0.00423 0.00000 0.00795 Positions: 0 H 8.4150 9.7118 8.2513 1 C 9.4867 9.7118 8.2952 2 C 10.7123 9.7118 8.3168 3 C 12.0666 9.7118 8.3313 4 C 13.3061 9.7118 8.3376 5 C 14.6507 9.7118 8.3376 6 C 15.8902 9.7118 8.3313 7 C 17.2445 9.7118 8.3168 8 C 18.4702 9.7118 8.2952 9 H 19.5418 9.7118 8.2513 10 C 6.0618 12.1838 5.1750 11 C 6.7558 13.3865 5.1794 12 C 8.1630 13.4009 5.1464 13 C 8.9158 12.2040 5.1046 14 C 10.3771 12.1954 5.0750 15 C 11.1243 13.3966 5.1053 16 C 12.5077 13.3951 5.0877 17 C 13.2517 12.1897 5.0421 18 C 14.7051 12.1897 5.0421 19 C 15.4491 13.3951 5.0877 20 C 16.8325 13.3966 5.1053 21 C 17.5797 12.1954 5.0750 22 C 19.0410 12.2040 5.1046 23 C 19.7939 13.4009 5.1464 24 C 21.2011 13.3865 5.1794 25 C 21.8950 12.1838 5.1750 26 C 6.0834 9.7118 5.1543 27 C 6.7691 10.9441 5.1405 28 C 8.2167 10.9519 5.0968 29 C 8.9357 9.7118 5.0594 30 C 10.3745 9.7118 5.0155 31 C 11.0913 10.9529 5.0229 32 C 12.5363 10.9519 5.0078 33 C 13.2598 9.7118 4.9868 34 C 14.6970 9.7118 4.9868 35 C 15.4206 10.9519 5.0078 36 C 16.8655 10.9529 5.0229 37 C 17.5823 9.7118 5.0155 38 C 19.0212 9.7118 5.0594 39 C 19.7401 10.9519 5.0968 40 C 21.1877 10.9441 5.1405 41 C 21.8734 9.7118 5.1543 42 C 6.0618 7.2398 5.1750 43 C 6.7691 8.4795 5.1405 44 C 8.2167 8.4718 5.0968 45 C 8.9158 7.2196 5.1046 46 C 10.3771 7.2282 5.0750 47 C 11.0913 8.4708 5.0229 48 C 12.5363 8.4718 5.0078 49 C 13.2517 7.2340 5.0421 50 C 14.7051 7.2340 5.0421 51 C 15.4206 8.4718 5.0078 52 C 16.8655 8.4708 5.0229 53 C 17.5797 7.2282 5.0750 54 C 19.0410 7.2196 5.1046 55 C 19.7401 8.4718 5.0968 56 C 21.1877 8.4795 5.1405 57 C 21.8950 7.2398 5.1750 58 C 6.7558 6.0372 5.1794 59 C 8.1630 6.0228 5.1464 60 C 11.1243 6.0271 5.1053 61 C 12.5077 6.0286 5.0877 62 C 15.4491 6.0286 5.0877 63 C 16.8325 6.0271 5.1053 64 C 19.7939 6.0228 5.1464 65 C 21.2011 6.0372 5.1794 66 H 6.2115 14.3356 5.2113 67 H 8.6624 14.3703 5.1510 68 H 10.6177 14.3611 5.1468 69 H 13.0155 14.3591 5.1153 70 H 14.9413 14.3591 5.1153 71 H 17.3391 14.3611 5.1468 72 H 19.2944 14.3703 5.1510 73 H 21.7453 14.3356 5.2113 74 H 21.7453 5.0881 5.2113 75 H 19.2944 5.0534 5.1510 76 H 17.3391 5.0625 5.1468 77 H 14.9413 5.0646 5.1153 78 H 13.0155 5.0646 5.1153 79 H 10.6177 5.0625 5.1468 80 H 8.6624 5.0534 5.1510 81 H 6.2115 5.0881 5.2113 82 H 4.9677 7.2531 5.1998 83 H 4.9885 9.7118 5.1847 84 H 4.9677 12.1706 5.1998 85 H 22.9891 12.1706 5.1998 86 H 22.9683 9.7118 5.1847 87 H 22.9891 7.2531 5.1998 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:02:08 -2.47 -935.165397 3 8 iter: 2 01:02:23 -3.55 -2.86 -935.174415 4 8 iter: 3 01:02:38 -4.49 -3.11 -935.172592 3 3 iter: 4 01:02:53 -4.67 -3.37 -935.173569 2 3 iter: 5 01:03:08 -5.22 -3.89 -935.173465 2 2 iter: 6 01:03:22 -5.97 -4.13 -935.173153 1 2 iter: 7 01:03:37 -6.69 -4.54 -935.173326 1 2 iter: 8 01:03:51 -7.13 -4.86 -935.173395 1 2 iter: 9 01:04:06 -7.60 -5.21 -935.173382 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.695175 Potential: -715.883750 External: +0.000000 XC: -889.018993 Entropy (-ST): -0.000147 Local: +7.034260 ------------------------- Free Energy: -935.173456 Zero Kelvin: -935.173382 Fermi Level: -3.13303 Band Eigenvalues Occupancy 0 -21.91856 2.00000 1 -21.68605 2.00000 2 -21.31501 2.00000 3 -21.08480 2.00000 4 -20.84674 2.00000 5 -20.81621 2.00000 6 -20.49599 2.00000 7 -20.08406 2.00000 8 -20.07086 2.00000 9 -19.76371 2.00000 10 -19.61921 2.00000 11 -19.55849 2.00000 12 -19.24069 2.00000 13 -19.19669 2.00000 14 -19.19290 2.00000 15 -19.07570 2.00000 16 -18.83750 2.00000 17 -18.47278 2.00000 18 -18.35629 2.00000 19 -18.28821 2.00000 20 -18.05789 2.00000 21 -17.91592 2.00000 22 -17.81243 2.00000 23 -17.64791 2.00000 24 -17.51134 2.00000 25 -17.47719 2.00000 26 -17.44715 2.00000 27 -17.39698 2.00000 28 -17.28021 2.00000 29 -16.71756 2.00000 30 -16.64544 2.00000 31 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2.00000 79 -9.73252 2.00000 80 -9.66525 2.00000 81 -9.50311 2.00000 82 -9.46115 2.00000 83 -9.41221 2.00000 84 -9.36583 2.00000 85 -9.35758 2.00000 86 -9.19124 2.00000 87 -9.16419 2.00000 88 -9.12681 2.00000 89 -9.07301 2.00000 90 -9.01936 2.00000 91 -8.83617 2.00000 92 -8.80617 2.00000 93 -8.79036 2.00000 94 -8.78902 2.00000 95 -8.78708 2.00000 96 -8.72206 2.00000 97 -8.60874 2.00000 98 -8.57416 2.00000 99 -8.53512 2.00000 100 -8.40287 2.00000 101 -8.33794 2.00000 102 -8.11680 2.00000 103 -8.01370 2.00000 104 -8.00188 2.00000 105 -7.92924 2.00000 106 -7.87606 2.00000 107 -7.82059 2.00000 108 -7.81311 2.00000 109 -7.80218 2.00000 110 -7.79795 2.00000 111 -7.75121 2.00000 112 -7.57763 2.00000 113 -7.51151 2.00000 114 -7.31485 2.00000 115 -7.11231 2.00000 116 -7.10337 2.00000 117 -7.03540 2.00000 118 -7.02534 2.00000 119 -7.02408 2.00000 120 -6.73705 2.00000 121 -6.65131 2.00000 122 -6.55640 2.00000 123 -6.54131 2.00000 124 -6.49927 2.00000 125 -6.20093 2.00000 126 -6.19541 2.00000 127 -5.75382 2.00000 128 -5.71191 2.00000 129 -5.62665 2.00000 130 -5.52301 2.00000 131 -5.46328 2.00000 132 -5.44568 2.00000 133 -5.27494 2.00000 134 -5.17226 2.00000 135 -4.98710 2.00000 136 -4.81735 2.00000 137 -4.43882 2.00000 138 -4.34601 2.00000 139 -3.21082 1.99916 140 -3.05523 0.00084 141 -2.13806 0.00000 142 -2.13315 0.00000 143 -1.92580 0.00000 144 -1.81418 0.00000 145 -1.29222 0.00000 146 -1.17144 0.00000 147 -1.10385 0.00000 148 -0.95324 0.00000 149 -0.92493 0.00000 150 -0.63663 0.00000 151 -0.58808 0.00000 152 -0.30015 0.00000 153 -0.27844 0.00000 Dipole Moment: [ 1.16036971e-06 1.47815783e-06 -5.06458562e-02] Forces in eV/Ang: 0 H -0.00913 0.00000 -0.00116 1 C -0.00979 0.00000 0.00076 2 C -0.00479 0.00000 0.00221 3 C -0.00113 0.00000 -0.00286 4 C -0.00558 0.00000 -0.01420 5 C 0.00558 0.00000 -0.01420 6 C 0.00113 0.00000 -0.00286 7 C 0.00479 0.00000 0.00221 8 C 0.00979 0.00000 0.00076 9 H 0.00913 0.00000 -0.00116 10 C -0.00018 -0.00146 0.01123 11 C 0.00127 -0.00400 -0.00295 12 C 0.00091 -0.00485 0.00021 13 C 0.00330 -0.00059 -0.00889 14 C 0.00103 -0.00138 0.00023 15 C -0.00365 0.00198 -0.00137 16 C -0.00265 -0.00011 -0.00167 17 C -0.00167 -0.00232 0.00148 18 C 0.00167 -0.00232 0.00148 19 C 0.00265 -0.00011 -0.00167 20 C 0.00365 0.00198 -0.00137 21 C -0.00103 -0.00138 0.00023 22 C -0.00330 -0.00059 -0.00889 23 C -0.00091 -0.00485 0.00021 24 C -0.00127 -0.00400 -0.00295 25 C 0.00018 -0.00146 0.01123 26 C 0.00132 0.00000 -0.00305 27 C 0.00336 0.00188 0.00179 28 C 0.00344 0.00120 0.00297 29 C 0.00026 0.00000 0.00176 30 C -0.00365 0.00000 0.00060 31 C -0.00222 -0.00233 0.00650 32 C -0.00285 -0.00198 0.00375 33 C -0.00047 0.00000 -0.00678 34 C 0.00047 0.00000 -0.00678 35 C 0.00285 -0.00198 0.00375 36 C 0.00222 -0.00233 0.00650 37 C 0.00365 0.00000 0.00060 38 C -0.00026 0.00000 0.00176 39 C -0.00344 0.00120 0.00297 40 C -0.00336 0.00188 0.00179 41 C -0.00132 0.00000 -0.00305 42 C -0.00018 0.00146 0.01123 43 C 0.00336 -0.00188 0.00179 44 C 0.00344 -0.00120 0.00297 45 C 0.00330 0.00059 -0.00889 46 C 0.00103 0.00138 0.00023 47 C -0.00222 0.00233 0.00650 48 C -0.00285 0.00198 0.00375 49 C -0.00167 0.00232 0.00148 50 C 0.00167 0.00232 0.00148 51 C 0.00285 0.00198 0.00375 52 C 0.00222 0.00233 0.00650 53 C -0.00103 0.00138 0.00023 54 C -0.00330 0.00059 -0.00889 55 C -0.00344 -0.00120 0.00297 56 C -0.00336 -0.00188 0.00179 57 C 0.00018 0.00146 0.01123 58 C 0.00127 0.00400 -0.00295 59 C 0.00091 0.00485 0.00021 60 C -0.00365 -0.00198 -0.00137 61 C -0.00265 0.00011 -0.00167 62 C 0.00265 0.00011 -0.00167 63 C 0.00365 -0.00198 -0.00137 64 C -0.00091 0.00485 0.00021 65 C -0.00127 0.00400 -0.00295 66 H -0.00161 -0.00568 -0.00594 67 H -0.00616 -0.00245 0.00050 68 H 0.00174 0.00535 0.00000 69 H -0.00548 0.00041 -0.00042 70 H 0.00548 0.00041 -0.00042 71 H -0.00174 0.00535 0.00000 72 H 0.00616 -0.00245 0.00050 73 H 0.00161 -0.00568 -0.00594 74 H 0.00161 0.00568 -0.00594 75 H 0.00616 0.00245 0.00050 76 H -0.00174 -0.00535 0.00000 77 H 0.00548 -0.00041 -0.00042 78 H -0.00548 -0.00041 -0.00042 79 H 0.00174 -0.00535 0.00000 80 H -0.00616 0.00245 0.00050 81 H -0.00161 0.00568 -0.00594 82 H -0.00140 0.00094 0.00857 83 H 0.00150 0.00000 0.00311 84 H -0.00140 -0.00094 0.00857 85 H 0.00140 -0.00094 0.00857 86 H -0.00150 0.00000 0.00311 87 H 0.00140 0.00094 0.00857 Positions: 0 H 8.4148 9.7118 8.2514 1 C 9.4865 9.7118 8.2953 2 C 10.7122 9.7118 8.3167 3 C 12.0665 9.7118 8.3313 4 C 13.3061 9.7118 8.3367 5 C 14.6508 9.7118 8.3367 6 C 15.8903 9.7118 8.3313 7 C 17.2446 9.7118 8.3167 8 C 18.4703 9.7118 8.2953 9 H 19.5420 9.7118 8.2514 10 C 6.0609 12.1837 5.1754 11 C 6.7550 13.3863 5.1794 12 C 8.1622 13.4007 5.1465 13 C 8.9154 12.2040 5.1044 14 C 10.3767 12.1952 5.0751 15 C 11.1238 13.3964 5.1055 16 C 12.5073 13.3950 5.0875 17 C 13.2515 12.1896 5.0421 18 C 14.7053 12.1896 5.0421 19 C 15.4496 13.3950 5.0875 20 C 16.8331 13.3964 5.1055 21 C 17.5802 12.1952 5.0751 22 C 19.0414 12.2040 5.1044 23 C 19.7946 13.4007 5.1465 24 C 21.2018 13.3863 5.1794 25 C 21.8959 12.1837 5.1754 26 C 6.0830 9.7118 5.1551 27 C 6.7686 10.9441 5.1410 28 C 8.2163 10.9519 5.0974 29 C 8.9353 9.7118 5.0599 30 C 10.3740 9.7118 5.0156 31 C 11.0910 10.9527 5.0233 32 C 12.5360 10.9517 5.0079 33 C 13.2597 9.7118 4.9865 34 C 14.6971 9.7118 4.9865 35 C 15.4208 10.9517 5.0079 36 C 16.8659 10.9527 5.0233 37 C 17.5828 9.7118 5.0156 38 C 19.0216 9.7118 5.0599 39 C 19.7405 10.9519 5.0974 40 C 21.1882 10.9441 5.1410 41 C 21.8738 9.7118 5.1551 42 C 6.0609 7.2400 5.1754 43 C 6.7686 8.4795 5.1410 44 C 8.2163 8.4718 5.0974 45 C 8.9154 7.2197 5.1044 46 C 10.3767 7.2284 5.0751 47 C 11.0910 8.4709 5.0233 48 C 12.5360 8.4719 5.0079 49 C 13.2515 7.2340 5.0421 50 C 14.7053 7.2340 5.0421 51 C 15.4208 8.4719 5.0079 52 C 16.8659 8.4709 5.0233 53 C 17.5802 7.2284 5.0751 54 C 19.0414 7.2197 5.1044 55 C 19.7405 8.4718 5.0974 56 C 21.1882 8.4795 5.1410 57 C 21.8959 7.2400 5.1754 58 C 6.7550 6.0373 5.1794 59 C 8.1622 6.0229 5.1465 60 C 11.1238 6.0272 5.1055 61 C 12.5073 6.0287 5.0875 62 C 15.4496 6.0287 5.0875 63 C 16.8331 6.0272 5.1055 64 C 19.7946 6.0229 5.1465 65 C 21.2018 6.0373 5.1794 66 H 6.2105 14.3352 5.2112 67 H 8.6614 14.3702 5.1508 68 H 10.6173 14.3611 5.1472 69 H 13.0151 14.3590 5.1153 70 H 14.9418 14.3590 5.1153 71 H 17.3395 14.3611 5.1472 72 H 19.2954 14.3702 5.1508 73 H 21.7463 14.3352 5.2112 74 H 21.7463 5.0884 5.2112 75 H 19.2954 5.0535 5.1508 76 H 17.3395 5.0626 5.1472 77 H 14.9418 5.0646 5.1153 78 H 13.0151 5.0646 5.1153 79 H 10.6173 5.0626 5.1472 80 H 8.6614 5.0535 5.1508 81 H 6.2105 5.0884 5.2112 82 H 4.9668 7.2530 5.2001 83 H 4.9881 9.7118 5.1867 84 H 4.9668 12.1707 5.2001 85 H 22.9901 12.1707 5.2001 86 H 22.9687 9.7118 5.1867 87 H 22.9901 7.2530 5.2001 .--------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | H C C C C C C C C H | | | HC H H H H H H C H | | | H C C C C C CC C C CC C C C H | | | C C C C C C C C | | .-----H--C------C---C------C--C------C---C------C--H-----------------. | / H C C C C C CC C C CC C C CC H / | / C C C C C C C C / | / H H H H H H H H / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 27.956823 0.000000 0.000000 160 0.1747 2. axis: yes 0.000000 19.423644 0.000000 96 0.2023 3. axis: yes 0.000000 0.000000 13.279199 72 0.1844 H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Using the vdW-DF [libvdwxc in parallel with 16 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 320*192*144 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 20 x 12 x 9 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -66155.416012 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 4 ( 1 0 0) ( 1 0 0) (-1 0 0) (-1 0 0) ( 0 1 0) ( 0 -1 0) ( 0 1 0) ( 0 -1 0) ( 0 0 1) ( 0 0 1) ( 0 0 1) ( 0 0 1) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.3 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 20 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 1e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 88 Number of Atomic Orbitals: 280 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 280 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 01:04:23 -2.54 -935.166130 2 7 iter: 2 01:04:38 -3.64 -2.89 -935.174012 3 7 iter: 3 01:04:53 -4.53 -3.16 -935.172078 3 3 iter: 4 01:05:08 -4.76 -3.44 -935.173009 2 3 iter: 5 01:05:22 -5.30 -3.90 -935.173266 2 2 iter: 6 01:05:37 -5.99 -4.21 -935.172990 1 2 iter: 7 01:05:52 -6.64 -4.57 -935.172946 1 2 iter: 8 01:06:06 -7.09 -4.96 -935.172972 1 2 iter: 9 01:06:21 -7.66 -5.17 -935.173101 1 1 ------------------------------------ Converged After 9 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -66155.416012) ------------------------- Kinetic: +662.473427 Potential: -715.711531 External: +0.000000 XC: -888.969473 Entropy (-ST): -0.000145 Local: +7.034549 ------------------------- Free Energy: -935.173173 Zero Kelvin: -935.173101 Fermi Level: -3.13302 Band Eigenvalues Occupancy 0 -21.91811 2.00000 1 -21.68621 2.00000 2 -21.31451 2.00000 3 -21.08380 2.00000 4 -20.84663 2.00000 5 -20.81601 2.00000 6 -20.49530 2.00000 7 -20.08361 2.00000 8 -20.07098 2.00000 9 -19.76288 2.00000 10 -19.61874 2.00000 11 -19.55831 2.00000 12 -19.24090 2.00000 13 -19.19643 2.00000 14 -19.19215 2.00000 15 -19.07522 2.00000 16 -18.83725 2.00000 17 -18.47299 2.00000 18 -18.35653 2.00000 19 -18.28774 2.00000 20 -18.05703 2.00000 21 -17.91571 2.00000 22 -17.81177 2.00000 23 -17.64721 2.00000 24 -17.51117 2.00000 25 -17.47799 2.00000 26 -17.44651 2.00000 27 -17.39668 2.00000 28 -17.28029 2.00000 29 -16.71815 2.00000 30 -16.64489 2.00000 31 -15.83683 2.00000 32 -15.80345 2.00000 33 -15.80183 2.00000 34 -15.39396 2.00000 35 -15.35299 2.00000 36 -15.15716 2.00000 37 -15.05054 2.00000 38 -15.02517 2.00000 39 -14.90632 2.00000 40 -14.80431 2.00000 41 -14.52971 2.00000 42 -14.33297 2.00000 43 -14.27250 2.00000 44 -14.18375 2.00000 45 -13.63159 2.00000 46 -13.52387 2.00000 47 -13.38820 2.00000 48 -13.37368 2.00000 49 -13.09868 2.00000 50 -12.97569 2.00000 51 -12.87982 2.00000 52 -12.70988 2.00000 53 -12.55216 2.00000 54 -12.33553 2.00000 55 -12.30091 2.00000 56 -12.12698 2.00000 57 -12.04256 2.00000 58 -11.89062 2.00000 59 -11.82282 2.00000 60 -11.71108 2.00000 61 -11.68138 2.00000 62 -11.44191 2.00000 63 -11.15424 2.00000 64 -11.07449 2.00000 65 -11.05888 2.00000 66 -10.98663 2.00000 67 -10.85157 2.00000 68 -10.61123 2.00000 69 -10.57034 2.00000 70 -10.45657 2.00000 71 -10.41066 2.00000 72 -10.30410 2.00000 73 -10.26832 2.00000 74 -10.10209 2.00000 75 -10.09549 2.00000 76 -9.86606 2.00000 77 -9.79926 2.00000 78 -9.75231 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-5.75317 2.00000 128 -5.71185 2.00000 129 -5.62615 2.00000 130 -5.52250 2.00000 131 -5.46282 2.00000 132 -5.44650 2.00000 133 -5.27515 2.00000 134 -5.17232 2.00000 135 -4.98696 2.00000 136 -4.81718 2.00000 137 -4.43940 2.00000 138 -4.34574 2.00000 139 -3.21096 1.99918 140 -3.05508 0.00082 141 -2.13802 0.00000 142 -2.13312 0.00000 143 -1.92627 0.00000 144 -1.81424 0.00000 145 -1.29204 0.00000 146 -1.17148 0.00000 147 -1.10408 0.00000 148 -0.95364 0.00000 149 -0.92519 0.00000 150 -0.63668 0.00000 151 -0.58833 0.00000 152 -0.30056 0.00000 153 -0.27905 0.00000 Dipole Moment: [ 1.16131006e-06 1.47611443e-06 -5.05083393e-02] Forces in eV/Ang: 0 H -0.00521 0.00000 -0.00092 1 C -0.00918 0.00000 0.00034 2 C -0.00640 0.00000 0.00311 3 C -0.00181 0.00000 -0.00496 4 C -0.00740 0.00000 -0.01211 5 C 0.00740 0.00000 -0.01211 6 C 0.00181 0.00000 -0.00496 7 C 0.00640 0.00000 0.00311 8 C 0.00918 0.00000 0.00034 9 H 0.00521 0.00000 -0.00092 10 C 0.00273 -0.00188 0.01170 11 C 0.00096 -0.00519 -0.00083 12 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