___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.0.1b1 |___|_| User: askhl@g013.dcsc.fysik.dtu.dk Date: Tue Apr 19 16:39:11 2016 Arch: x86_64 Pid: 6356 Python: 2.6.6 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 3.11.0b1) 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: 970.80 MiB Calculator 541.10 MiB Density 76.39 MiB Arrays 54.27 MiB Localized functions 1.24 MiB Mixer 20.87 MiB Hamiltonian 460.21 MiB Arrays 35.49 MiB XC 384.08 MiB Poisson 40.54 MiB vbar 0.10 MiB Wavefunctions 4.51 MiB C [qnM] 0.14 MiB S, T [2 x qmm] 1.03 MiB P [aqMi] 0.00 MiB TCI 0.00 MiB BasisFunctions 3.32 MiB Eigensolver 0.00 MiB Positions: 0 H 0.8070 -0.4360 0.0000 1 N -0.1440 -0.7690 0.0000 2 C -0.5160 -2.0890 0.0000 3 C -1.8900 -2.1810 0.0000 4 C -2.3930 -0.8470 0.0000 5 C -1.2640 0.0200 0.0000 6 C -1.3900 1.4120 0.0000 7 C -2.6730 1.9370 0.0000 8 C -3.8050 1.0970 0.0000 9 C -3.6800 -0.2820 0.0000 10 H 0.2310 -2.8650 0.0000 11 H -2.4590 -3.0960 0.0000 12 H -0.5190 2.0540 0.0000 13 H -2.8080 3.0100 0.0000 14 H -4.7910 1.5440 0.0000 15 H -4.5580 -0.9140 0.0000 16 C 2.1140 1.5853 -0.0000 17 C 2.3150 0.9183 -1.2080 18 C 2.7200 -0.4167 -1.2080 19 C 2.9230 -1.0837 -0.0000 20 C 2.7200 -0.4167 1.2080 21 C 2.3150 0.9183 1.2080 22 H 1.8040 2.6213 -0.0000 23 H 2.1530 1.4343 -2.1450 24 H 2.8720 -0.9347 -2.1450 25 H 3.2390 -2.1177 -0.0000 26 H 2.8720 -0.9347 2.1450 27 H 2.1530 1.4343 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .-H----------------------------------------------------------------------C-------N. | / H H C C / | /H H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C H / |/ C H C C C H/ *------------------------------------------------------------------------------C--* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 33.403373 0.000000 0.000000 200 0.1670 2. axis: yes 0.000000 26.252641 0.000000 152 0.1727 3. axis: yes 0.000000 0.000000 24.290000 144 0.1687 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 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization 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 LCAO basis set for C: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x2bec820 === functional vdW-DF-CX [3] Z=-0.849100 :: qcut=5.000000 cell Nglobal = 400 x 304 x 288 Nlocal = 25 x 304 x 288 offset = 0, 0, 0 63.123222, 0.000000, 0.000000 0.000000, 49.610297, 0.000000 0.000000, 0.000000, 45.901444 dV 4.104510e-03 icell Nglobal = 400 x 304 x 145 Nlocal = 400 x 19 x 145 offset = 0, 0, 0 0.099538, -0.000000, 0.000000 -0.000000, 0.126651, -0.000000 0.000000, -0.000000, 0.136884 dV 1.000000e+100 FFT: fftw-mpi [1] MPI :: rank=0 :: size=16 :: ptr=<0x2257f40> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b639c346040> work_ka=<0x2b63872f8040> ptrs2 dq0_drho_g=<0x2b639d3fa040> dq0_dsigma_g=<0x2b639e4ae040> fftw ptrs r2c=<0x2ba45e0> c2r=<0x24dd900> pfft ptrs r2c=<(nil)> c2r=<(nil)> Error state 0: No errorcode set. ============================= Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.000000 Wave functions: LCAO Diagonalizer: Serial LAPACK Atomic Correction: dense with blas Datatype: float Eigensolver: LCAO using direct dense diagonalizer XC and Coulomb potentials evaluated on a 400*304*288 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Gauss-Seidel solver with 5 multi-grid levels Coarsest grid: 25 x 19 x 18 points Warning: Coarse grid has more than 24 points. More multi-grid levels recommended. Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-12 Max iterations: 1000 Reference Energy: -16052.712032 Total number of cores used: 16 Domain Decomposition: 4 x 2 x 2 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 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: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 2e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 28 Number of Atomic Orbitals: 260 Number of Bands in Calculation: 73 Bands to Converge: Occupied States Only Number of Valence Electrons: 74 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:39:45 -566.346759 0 43 iter: 2 16:40:16 -0.08 -392.536830 0 38 iter: 3 16:40:47 -0.26 -270.995917 0 38 iter: 4 16:41:16 -0.43 -219.186041 0 33 iter: 5 16:41:47 -0.52 -146.750257 0 39 iter: 6 16:42:13 -0.71 -136.913472 0 29 iter: 7 16:42:41 -0.98 -131.698360 0 31 iter: 8 16:43:08 -1.10 -130.085253 0 31 iter: 9 16:43:35 -1.15 -128.890521 0 31 iter: 10 16:44:02 -1.52 -128.802777 0 29 iter: 11 16:44:23 -1.80 -128.720066 0 19 iter: 12 16:44:39 -2.17 -128.718394 0 10 iter: 13 16:45:01 -2.20 -128.708123 0 21 iter: 14 16:45:19 -2.36 -128.705481 0 15 iter: 15 16:45:38 -2.41 -128.702652 0 15 iter: 16 16:45:53 -2.55 -128.702085 0 8 iter: 17 16:46:13 -2.59 -128.699801 0 17 iter: 18 16:46:28 -2.93 -128.699505 0 8 iter: 19 16:46:41 -3.00 -128.699394 0 4 iter: 20 16:46:54 -3.05 -128.699242 0 5 iter: 21 16:47:08 -3.22 -128.699204 0 5 iter: 22 16:47:22 -3.25 -128.699150 0 6 iter: 23 16:47:34 -3.28 -128.699170 0 3 iter: 24 16:47:50 -3.30 -128.699133 0 9 iter: 25 16:48:03 -3.47 -128.699124 0 4 iter: 26 16:48:18 -3.53 -128.699096 0 8 iter: 27 16:48:30 -3.88 -128.699095 0 3 iter: 28 16:48:42 -3.92 -128.699087 0 3 iter: 29 16:48:55 -4.03 -128.699090 0 3 iter: 30 16:49:07 -4.12 -128.699082 0 2 iter: 31 16:49:18 -4.20 -128.699098 0 2 iter: 32 16:49:30 -4.23 -128.699113 0 2 iter: 33 16:49:42 -4.26 -128.699135 0 2 iter: 34 16:49:54 -4.33 -128.699109 0 2 iter: 35 16:50:06 -4.36 -128.699113 0 2 iter: 36 16:50:18 -4.42 -128.699094 0 3 iter: 37 16:50:30 -4.61 -128.699097 0 2 iter: 38 16:50:42 -4.67 -128.699092 0 2 iter: 39 16:50:54 -4.80 -128.699093 0 2 ------------------------------------ Converged After 39 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -16052.712032) ------------------------- Kinetic: +148.307807 Potential: -160.844263 External: +0.000000 XC: -117.112817 Entropy (-ST): -0.000000 Local: +0.950180 ------------------------- Free Energy: -128.699093 Zero Kelvin: -128.699093 Fermi Level: -3.00047 Band Eigenvalues Occupancy 0 -24.00295 2.00000 1 -21.79037 2.00000 2 -20.29395 2.00000 3 -18.94725 2.00000 4 -18.91839 2.00000 5 -18.83255 2.00000 6 -17.65136 2.00000 7 -17.16878 2.00000 8 -15.29414 2.00000 9 -15.27982 2.00000 10 -14.91709 2.00000 11 -14.15378 2.00000 12 -13.81959 2.00000 13 -13.36378 2.00000 14 -12.77971 2.00000 15 -11.62281 2.00000 16 -11.33966 2.00000 17 -11.33207 2.00000 18 -11.02606 2.00000 19 -10.68505 2.00000 20 -10.66168 2.00000 21 -10.29806 2.00000 22 -9.95526 2.00000 23 -9.80136 2.00000 24 -9.47572 2.00000 25 -9.17708 2.00000 26 -8.97383 2.00000 27 -8.66312 2.00000 28 -8.65702 2.00000 29 -8.03659 2.00000 30 -7.65490 2.00000 31 -7.50508 2.00000 32 -6.81121 2.00000 33 -6.80602 2.00000 34 -6.25015 2.00000 35 -4.96469 2.00000 36 -4.47522 2.00000 37 -1.52573 0.00000 38 -1.49954 0.00000 39 -0.65844 0.00000 40 0.34912 0.00000 41 1.08324 0.00000 42 1.32703 0.00000 43 1.97066 0.00000 44 2.42777 0.00000 45 2.45732 0.00000 46 2.55482 0.00000 47 3.03917 0.00000 48 3.14324 0.00000 49 3.42886 0.00000 50 3.61585 0.00000 51 3.87845 0.00000 52 4.11084 0.00000 53 4.15750 0.00000 54 4.23858 0.00000 55 4.44971 0.00000 56 4.98287 0.00000 57 5.62973 0.00000 58 6.01679 0.00000 59 6.43814 0.00000 60 6.68064 0.00000 61 6.75775 0.00000 62 6.87907 0.00000 63 7.00322 0.00000 64 7.54440 0.00000 65 7.84638 0.00000 66 7.88918 0.00000 67 8.23987 0.00000 68 8.24114 0.00000 69 8.57645 0.00000 70 9.06921 0.00000 71 9.30431 0.00000 72 9.81773 0.00000 Dipole Moment: [ 45.4476496 75.84744127 -118.07755227] Forces in eV/Ang: 0 H 0.65773 0.23464 0.00000 1 N -0.35818 -0.04190 0.00001 2 C -0.17993 0.05480 0.00000 3 C 0.06087 0.02643 0.00000 4 C -0.27855 -0.03444 0.00000 5 C 0.06979 0.12316 0.00000 6 C -0.14347 -0.20386 0.00000 7 C -0.10247 -0.24355 0.00000 8 C 0.19640 0.06008 0.00000 9 C 0.33184 0.05431 0.00000 10 H 0.69276 -0.75149 0.00000 11 H -0.52623 -0.80949 0.00000 12 H 0.72324 0.55756 0.00000 13 H -0.13546 0.99648 0.00000 14 H -0.89578 0.40043 0.00000 15 H -0.81210 -0.60107 0.00000 16 C 0.16982 -0.19230 -0.00000 17 C 0.13043 -0.09369 0.14134 18 C 0.09865 0.16442 0.13573 19 C 0.13652 0.24166 -0.00000 20 C 0.09865 0.16442 -0.13573 21 C 0.13042 -0.09369 -0.14134 22 H -0.27189 0.96027 -0.00000 23 H -0.16752 0.46591 -0.84539 24 H 0.12721 -0.48963 -0.85842 25 H 0.28761 -0.97755 -0.00000 26 H 0.12719 -0.48963 0.85841 27 H -0.16752 0.46591 0.84539