___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.0.1b1 |___|_| User: askhl@i010.dcsc.fysik.dtu.dk Date: Tue Apr 19 16:38:25 2016 Arch: x86_64 Pid: 78250 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: 961.84 MiB Calculator 537.42 MiB Density 75.67 MiB Arrays 54.27 MiB Localized functions 0.52 MiB Mixer 20.87 MiB Hamiltonian 460.15 MiB Arrays 35.49 MiB XC 384.08 MiB Poisson 40.54 MiB vbar 0.04 MiB Wavefunctions 1.60 MiB C [qnM] 0.02 MiB S, T [2 x qmm] 0.18 MiB P [aqMi] 0.00 MiB TCI 0.00 MiB BasisFunctions 1.40 MiB Eigensolver 0.00 MiB Positions: 0 C 1.7159 1.5457 -0.0000 1 C 1.9169 0.8787 -1.2080 2 C 2.3219 -0.4563 -1.2080 3 C 2.5249 -1.1233 -0.0000 4 C 2.3219 -0.4563 1.2080 5 C 1.9169 0.8787 1.2080 6 H 1.4059 2.5817 -0.0000 7 H 1.7549 1.3947 -2.1450 8 H 2.4739 -0.9743 -2.1450 9 H 2.8409 -2.1573 -0.0000 10 H 2.4739 -0.9743 2.1450 11 H 1.7549 1.3947 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:38:50 -57.289315 0 30 iter: 2 16:39:05 -0.78 -56.850854 0 10 iter: 3 16:39:24 -0.81 -54.935365 0 21 iter: 4 16:39:42 -1.27 -54.895239 0 16 iter: 5 16:39:59 -1.34 -54.697021 0 15 iter: 6 16:40:12 -1.99 -54.685906 0 8 iter: 7 16:40:25 -2.35 -54.683439 0 6 iter: 8 16:40:36 -2.58 -54.682641 0 5 iter: 9 16:40:47 -3.83 -54.682632 0 3 iter: 10 16:40:58 -4.19 -54.682597 0 2 iter: 11 16:41:08 -4.50 -54.682580 0 1 iter: 12 16:41:18 -4.53 -54.682589 0 2 iter: 13 16:41:28 -4.99 -54.682613 0 1 ------------------------------------ Converged After 13 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.747509 Potential: -66.453004 External: +0.000000 XC: -48.294609 Entropy (-ST): -0.000000 Local: +0.317490 ------------------------- Free Energy: -54.682613 Zero Kelvin: -54.682613 Fermi Level: -3.49633 Band Eigenvalues Occupancy 0 -21.06554 2.00000 1 -18.30294 2.00000 2 -18.30165 2.00000 3 -14.70887 2.00000 4 -14.70870 2.00000 5 -12.76490 2.00000 6 -11.10564 2.00000 7 -10.72978 2.00000 8 -10.09252 2.00000 9 -10.09242 2.00000 10 -8.84298 2.00000 11 -8.10997 2.00000 12 -8.10151 2.00000 13 -6.11611 2.00000 14 -6.11440 2.00000 15 -0.87826 0.00000 16 -0.87490 0.00000 17 1.62435 0.00000 18 2.81172 0.00000 19 2.81752 0.00000 20 3.16977 0.00000 21 3.81961 0.00000 22 3.82116 0.00000 23 4.47759 0.00000 24 7.21300 0.00000 25 7.21954 0.00000 26 7.44921 0.00000 27 7.45564 0.00000 28 8.58378 0.00000 29 8.78271 0.00000 Dipole Moment: [ -0.59147186 39.15016875 -21.68503626] Forces in eV/Ang: 0 C 0.09374 -0.22553 0.00001 1 C 0.03998 -0.16078 0.23435 2 C -0.05074 0.15848 0.25504 3 C -0.06861 0.28343 -0.00000 4 C -0.05074 0.15848 -0.25504 5 C 0.03998 -0.16078 -0.23434 6 H -0.30428 0.96776 -0.00000 7 H -0.14044 0.48255 -0.86087 8 H 0.15505 -0.49392 -0.87136 9 H 0.29923 -0.98271 -0.00000 10 H 0.15505 -0.49392 0.87136 11 H -0.14044 0.48255 0.86086 Positions: 0 C 2.1140 1.5853 -0.0000 1 C 2.3150 0.9183 -1.2080 2 C 2.7200 -0.4167 -1.2080 3 C 2.9230 -1.0837 -0.0000 4 C 2.7200 -0.4167 1.2080 5 C 2.3150 0.9183 1.2080 6 H 1.8040 2.6213 -0.0000 7 H 2.1530 1.4343 -2.1450 8 H 2.8720 -0.9347 -2.1450 9 H 3.2390 -2.1177 -0.0000 10 H 2.8720 -0.9347 2.1450 11 H 2.1530 1.4343 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:41:46 -54.682237 0 16 iter: 2 16:41:56 -4.52 -54.682244 0 1 iter: 3 16:42:07 -4.55 -54.682241 0 2 iter: 4 16:42:17 -4.88 -54.682231 0 1 ------------------------------------ Converged After 4 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744494 Potential: -66.449938 External: +0.000000 XC: -48.294575 Entropy (-ST): -0.000000 Local: +0.317787 ------------------------- Free Energy: -54.682231 Zero Kelvin: -54.682231 Fermi Level: -3.49630 Band Eigenvalues Occupancy 0 -21.06567 2.00000 1 -18.30286 2.00000 2 -18.30175 2.00000 3 -14.70879 2.00000 4 -14.70852 2.00000 5 -12.76496 2.00000 6 -11.10545 2.00000 7 -10.72982 2.00000 8 -10.09250 2.00000 9 -10.09241 2.00000 10 -8.84290 2.00000 11 -8.10989 2.00000 12 -8.10148 2.00000 13 -6.11611 2.00000 14 -6.11434 2.00000 15 -0.87826 0.00000 16 -0.87472 0.00000 17 1.62430 0.00000 18 2.81189 0.00000 19 2.81746 0.00000 20 3.16969 0.00000 21 3.81894 0.00000 22 3.82127 0.00000 23 4.47747 0.00000 24 7.21289 0.00000 25 7.22017 0.00000 26 7.44998 0.00000 27 7.45579 0.00000 28 8.58370 0.00000 29 8.78267 0.00000 Dipole Moment: [ -0.0832894 45.30160923 -21.6850985 ] Forces in eV/Ang: 0 C 0.08553 -0.25480 0.00000 1 C 0.04912 -0.16631 0.23780 2 C -0.04867 0.15551 0.25430 3 C -0.07615 0.31068 -0.00001 4 C -0.04867 0.15551 -0.25430 5 C 0.04912 -0.16631 -0.23779 6 H -0.30561 0.97330 0.00000 7 H -0.14113 0.48300 -0.85945 8 H 0.15618 -0.49296 -0.87223 9 H 0.29528 -0.98086 -0.00000 10 H 0.15618 -0.49295 0.87223 11 H -0.14113 0.48299 0.85945 Positions: 0 C 2.2135 1.5953 -0.0000 1 C 2.4145 0.9283 -1.2080 2 C 2.8195 -0.4067 -1.2080 3 C 3.0225 -1.0737 -0.0000 4 C 2.8195 -0.4067 1.2080 5 C 2.4145 0.9283 1.2080 6 H 1.9035 2.6313 -0.0000 7 H 2.2525 1.4443 -2.1450 8 H 2.9715 -0.9247 -2.1450 9 H 3.3385 -2.1077 -0.0000 10 H 2.9715 -0.9247 2.1450 11 H 2.2525 1.4443 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:42:32 -54.682302 0 10 iter: 2 16:42:42 -4.79 -54.682300 0 1 iter: 3 16:42:52 -4.83 -54.682299 0 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744476 Potential: -66.449931 External: +0.000000 XC: -48.294637 Entropy (-ST): -0.000000 Local: +0.317793 ------------------------- Free Energy: -54.682299 Zero Kelvin: -54.682299 Fermi Level: -3.49626 Band Eigenvalues Occupancy 0 -21.06562 2.00000 1 -18.30283 2.00000 2 -18.30171 2.00000 3 -14.70880 2.00000 4 -14.70849 2.00000 5 -12.76492 2.00000 6 -11.10550 2.00000 7 -10.72982 2.00000 8 -10.09245 2.00000 9 -10.09236 2.00000 10 -8.84289 2.00000 11 -8.10988 2.00000 12 -8.10146 2.00000 13 -6.11613 2.00000 14 -6.11430 2.00000 15 -0.87823 0.00000 16 -0.87471 0.00000 17 1.62438 0.00000 18 2.81216 0.00000 19 2.81741 0.00000 20 3.16979 0.00000 21 3.81885 0.00000 22 3.82145 0.00000 23 4.47721 0.00000 24 7.21298 0.00000 25 7.22054 0.00000 26 7.44942 0.00000 27 7.45571 0.00000 28 8.58368 0.00000 29 8.78269 0.00000 Dipole Moment: [ -0.04691725 46.79575492 -21.68510449] Forces in eV/Ang: 0 C 0.08756 -0.25214 0.00000 1 C 0.04242 -0.17488 0.24015 2 C -0.04746 0.15807 0.25993 3 C -0.08795 0.27045 0.00000 4 C -0.04746 0.15807 -0.25993 5 C 0.04242 -0.17488 -0.24015 6 H -0.30762 0.97159 0.00000 7 H -0.14049 0.48575 -0.86097 8 H 0.15590 -0.49380 -0.87174 9 H 0.29589 -0.98110 0.00000 10 H 0.15590 -0.49379 0.87174 11 H -0.14049 0.48575 0.86097 Positions: 0 C 2.3130 1.6052 -0.0000 1 C 2.5140 0.9382 -1.2080 2 C 2.9190 -0.3968 -1.2080 3 C 3.1220 -1.0638 -0.0000 4 C 2.9190 -0.3968 1.2080 5 C 2.5140 0.9382 1.2080 6 H 2.0030 2.6412 -0.0000 7 H 2.3520 1.4542 -2.1450 8 H 3.0710 -0.9148 -2.1450 9 H 3.4380 -2.0978 -0.0000 10 H 3.0710 -0.9148 2.1450 11 H 2.3520 1.4542 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:43:07 -54.682124 0 10 iter: 2 16:43:17 -4.78 -54.682126 0 1 iter: 3 16:43:28 -4.81 -54.682125 0 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744126 Potential: -66.449581 External: +0.000000 XC: -48.294468 Entropy (-ST): -0.000000 Local: +0.317798 ------------------------- Free Energy: -54.682125 Zero Kelvin: -54.682125 Fermi Level: -3.49629 Band Eigenvalues Occupancy 0 -21.06568 2.00000 1 -18.30286 2.00000 2 -18.30177 2.00000 3 -14.70877 2.00000 4 -14.70850 2.00000 5 -12.76496 2.00000 6 -11.10545 2.00000 7 -10.72978 2.00000 8 -10.09249 2.00000 9 -10.09242 2.00000 10 -8.84291 2.00000 11 -8.10987 2.00000 12 -8.10150 2.00000 13 -6.11615 2.00000 14 -6.11433 2.00000 15 -0.87825 0.00000 16 -0.87473 0.00000 17 1.62428 0.00000 18 2.81186 0.00000 19 2.81747 0.00000 20 3.16976 0.00000 21 3.81911 0.00000 22 3.82128 0.00000 23 4.47757 0.00000 24 7.21275 0.00000 25 7.22022 0.00000 26 7.45019 0.00000 27 7.45596 0.00000 28 8.58368 0.00000 29 8.78266 0.00000 Dipole Moment: [ -2.54107669e-02 4.82658355e+01 -2.16850625e+01] Forces in eV/Ang: 0 C 0.09704 -0.22648 0.00000 1 C 0.04549 -0.16933 0.23529 2 C -0.05709 0.14809 0.26396 3 C -0.08375 0.27848 0.00000 4 C -0.05709 0.14809 -0.26396 5 C 0.04549 -0.16933 -0.23528 6 H -0.30668 0.96974 0.00000 7 H -0.13956 0.48027 -0.85402 8 H 0.15378 -0.49305 -0.87574 9 H 0.29672 -0.98487 0.00000 10 H 0.15378 -0.49305 0.87574 11 H -0.13956 0.48026 0.85402 Positions: 0 C 2.3627 1.6101 -0.0000 1 C 2.5637 0.9431 -1.2080 2 C 2.9687 -0.3919 -1.2080 3 C 3.1717 -1.0589 -0.0000 4 C 2.9687 -0.3919 1.2080 5 C 2.5637 0.9431 1.2080 6 H 2.0527 2.6461 -0.0000 7 H 2.4017 1.4591 -2.1450 8 H 3.1207 -0.9099 -2.1450 9 H 3.4877 -2.0929 -0.0000 10 H 3.1207 -0.9099 2.1450 11 H 2.4017 1.4591 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:43:42 -54.682323 0 9 iter: 2 16:43:52 -4.85 -54.682320 0 1 iter: 3 16:44:03 -4.89 -54.682320 0 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744432 Potential: -66.449930 External: +0.000000 XC: -48.294627 Entropy (-ST): -0.000000 Local: +0.317805 ------------------------- Free Energy: -54.682320 Zero Kelvin: -54.682320 Fermi Level: -3.49624 Band Eigenvalues Occupancy 0 -21.06560 2.00000 1 -18.30286 2.00000 2 -18.30167 2.00000 3 -14.70878 2.00000 4 -14.70855 2.00000 5 -12.76488 2.00000 6 -11.10553 2.00000 7 -10.72976 2.00000 8 -10.09244 2.00000 9 -10.09231 2.00000 10 -8.84289 2.00000 11 -8.10984 2.00000 12 -8.10143 2.00000 13 -6.11613 2.00000 14 -6.11428 2.00000 15 -0.87821 0.00000 16 -0.87474 0.00000 17 1.62432 0.00000 18 2.81198 0.00000 19 2.81748 0.00000 20 3.16978 0.00000 21 3.81914 0.00000 22 3.82139 0.00000 23 4.47735 0.00000 24 7.21299 0.00000 25 7.22043 0.00000 26 7.44948 0.00000 27 7.45581 0.00000 28 8.58368 0.00000 29 8.78274 0.00000 Dipole Moment: [ -1.85122187e-02 4.89875340e+01 -2.16850315e+01] Forces in eV/Ang: 0 C 0.09148 -0.24148 0.00000 1 C 0.04066 -0.15908 0.24123 2 C -0.05827 0.16152 0.27138 3 C -0.07712 0.29120 0.00000 4 C -0.05827 0.16152 -0.27137 5 C 0.04066 -0.15908 -0.24123 6 H -0.30830 0.96933 0.00000 7 H -0.13990 0.48608 -0.85764 8 H 0.15416 -0.49729 -0.87400 9 H 0.29617 -0.98164 0.00000 10 H 0.15416 -0.49728 0.87399 11 H -0.13990 0.48608 0.85764 Positions: 0 C 2.4125 1.6151 -0.0000 1 C 2.6135 0.9481 -1.2080 2 C 3.0185 -0.3869 -1.2080 3 C 3.2215 -1.0539 -0.0000 4 C 3.0185 -0.3869 1.2080 5 C 2.6135 0.9481 1.2080 6 H 2.1025 2.6511 -0.0000 7 H 2.4515 1.4641 -2.1450 8 H 3.1705 -0.9049 -2.1450 9 H 3.5375 -2.0879 -0.0000 10 H 3.1705 -0.9049 2.1450 11 H 2.4515 1.4641 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:44:17 -54.682126 0 9 iter: 2 16:44:27 -4.92 -54.682124 0 1 iter: 3 16:44:38 -4.95 -54.682123 0 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744893 Potential: -66.450214 External: +0.000000 XC: -48.294643 Entropy (-ST): -0.000000 Local: +0.317840 ------------------------- Free Energy: -54.682123 Zero Kelvin: -54.682123 Fermi Level: -3.49626 Band Eigenvalues Occupancy 0 -21.06559 2.00000 1 -18.30289 2.00000 2 -18.30167 2.00000 3 -14.70881 2.00000 4 -14.70858 2.00000 5 -12.76488 2.00000 6 -11.10555 2.00000 7 -10.72982 2.00000 8 -10.09242 2.00000 9 -10.09235 2.00000 10 -8.84289 2.00000 11 -8.10990 2.00000 12 -8.10144 2.00000 13 -6.11611 2.00000 14 -6.11431 2.00000 15 -0.87822 0.00000 16 -0.87473 0.00000 17 1.62437 0.00000 18 2.81202 0.00000 19 2.81746 0.00000 20 3.16980 0.00000 21 3.81902 0.00000 22 3.82139 0.00000 23 4.47727 0.00000 24 7.21327 0.00000 25 7.22028 0.00000 26 7.44935 0.00000 27 7.45565 0.00000 28 8.58370 0.00000 29 8.78274 0.00000 Dipole Moment: [ -1.34110028e-02 4.97007770e+01 -2.16851168e+01] Forces in eV/Ang: 0 C 0.08185 -0.24862 -0.00000 1 C 0.04496 -0.16138 0.23983 2 C -0.05148 0.15987 0.24602 3 C -0.06182 0.27063 0.00000 4 C -0.05148 0.15987 -0.24601 5 C 0.04496 -0.16138 -0.23983 6 H -0.30654 0.96950 0.00000 7 H -0.14316 0.48465 -0.85785 8 H 0.15459 -0.49295 -0.87298 9 H 0.29550 -0.97855 0.00000 10 H 0.15459 -0.49295 0.87297 11 H -0.14316 0.48465 0.85784 Positions: 0 C 2.4622 1.6200 -0.0000 1 C 2.6632 0.9530 -1.2080 2 C 3.0682 -0.3820 -1.2080 3 C 3.2712 -1.0490 -0.0000 4 C 3.0682 -0.3820 1.2080 5 C 2.6632 0.9530 1.2080 6 H 2.1522 2.6560 -0.0000 7 H 2.5012 1.4690 -2.1450 8 H 3.2202 -0.9000 -2.1450 9 H 3.5872 -2.0830 -0.0000 10 H 3.2202 -0.9000 2.1450 11 H 2.5012 1.4690 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / CH / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:44:53 -54.682044 0 9 iter: 2 16:45:02 -4.90 -54.682044 0 1 iter: 3 16:45:13 -4.94 -54.682043 0 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744620 Potential: -66.449848 External: +0.000000 XC: -48.294544 Entropy (-ST): -0.000000 Local: +0.317730 ------------------------- Free Energy: -54.682043 Zero Kelvin: -54.682043 Fermi Level: -3.49629 Band Eigenvalues Occupancy 0 -21.06560 2.00000 1 -18.30291 2.00000 2 -18.30167 2.00000 3 -14.70879 2.00000 4 -14.70859 2.00000 5 -12.76493 2.00000 6 -11.10549 2.00000 7 -10.72975 2.00000 8 -10.09246 2.00000 9 -10.09244 2.00000 10 -8.84291 2.00000 11 -8.10989 2.00000 12 -8.10146 2.00000 13 -6.11613 2.00000 14 -6.11433 2.00000 15 -0.87825 0.00000 16 -0.87478 0.00000 17 1.62433 0.00000 18 2.81183 0.00000 19 2.81744 0.00000 20 3.16974 0.00000 21 3.81922 0.00000 22 3.82122 0.00000 23 4.47763 0.00000 24 7.21298 0.00000 25 7.21966 0.00000 26 7.44986 0.00000 27 7.45571 0.00000 28 8.58376 0.00000 29 8.78274 0.00000 Dipole Moment: [ -9.65844240e-03 5.04054422e+01 -2.16851126e+01] Forces in eV/Ang: 0 C 0.08841 -0.26360 -0.00000 1 C 0.03966 -0.16364 0.23010 2 C -0.05489 0.16742 0.25130 3 C -0.08193 0.28042 0.00000 4 C -0.05489 0.16742 -0.25130 5 C 0.03966 -0.16364 -0.23010 6 H -0.30763 0.96912 0.00000 7 H -0.14059 0.48178 -0.85374 8 H 0.15140 -0.49192 -0.87889 9 H 0.29501 -0.97971 0.00000 10 H 0.15140 -0.49192 0.87889 11 H -0.14058 0.48178 0.85374 Positions: 0 C 2.4871 1.6225 -0.0000 1 C 2.6881 0.9555 -1.2080 2 C 3.0931 -0.3795 -1.2080 3 C 3.2961 -1.0465 -0.0000 4 C 3.0931 -0.3795 1.2080 5 C 2.6881 0.9555 1.2080 6 H 2.1771 2.6585 -0.0000 7 H 2.5261 1.4715 -2.1450 8 H 3.2451 -0.8975 -2.1450 9 H 3.6121 -2.0805 -0.0000 10 H 3.2451 -0.8975 2.1450 11 H 2.5261 1.4715 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / CH / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:45:27 -54.682046 0 8 iter: 2 16:45:37 -5.09 -54.682046 0 1 iter: 3 16:45:47 -5.13 -54.682059 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.743937 Potential: -66.449355 External: +0.000000 XC: -48.294417 Entropy (-ST): -0.000000 Local: +0.317775 ------------------------- Free Energy: -54.682059 Zero Kelvin: -54.682059 Fermi Level: -3.49630 Band Eigenvalues Occupancy 0 -21.06561 2.00000 1 -18.30289 2.00000 2 -18.30171 2.00000 3 -14.70879 2.00000 4 -14.70858 2.00000 5 -12.76493 2.00000 6 -11.10551 2.00000 7 -10.72972 2.00000 8 -10.09248 2.00000 9 -10.09243 2.00000 10 -8.84293 2.00000 11 -8.10989 2.00000 12 -8.10146 2.00000 13 -6.11615 2.00000 14 -6.11435 2.00000 15 -0.87826 0.00000 16 -0.87481 0.00000 17 1.62431 0.00000 18 2.81176 0.00000 19 2.81747 0.00000 20 3.16974 0.00000 21 3.81934 0.00000 22 3.82121 0.00000 23 4.47773 0.00000 24 7.21299 0.00000 25 7.21957 0.00000 26 7.45011 0.00000 27 7.45576 0.00000 28 8.58372 0.00000 29 8.78274 0.00000 Dipole Moment: [ -8.20444607e-03 5.07534037e+01 -2.16850655e+01] Forces in eV/Ang: 0 C 0.08579 -0.25116 -0.00000 1 C 0.04808 -0.15835 0.22963 2 C -0.05909 0.18447 0.25938 3 C -0.08354 0.30293 0.00001 4 C -0.05909 0.18446 -0.25938 5 C 0.04808 -0.15835 -0.22964 6 H -0.31036 0.96991 0.00000 7 H -0.13840 0.48038 -0.85367 8 H 0.15337 -0.49592 -0.87646 9 H 0.29609 -0.97806 0.00000 10 H 0.15337 -0.49592 0.87646 11 H -0.13840 0.48038 0.85367 Positions: 0 C 2.5120 1.6250 0.0000 1 C 2.7130 0.9580 -1.2080 2 C 3.1180 -0.3770 -1.2080 3 C 3.3210 -1.0440 0.0000 4 C 3.1180 -0.3770 1.2080 5 C 2.7130 0.9580 1.2080 6 H 2.2020 2.6610 0.0000 7 H 2.5510 1.4740 -2.1450 8 H 3.2700 -0.8950 -2.1450 9 H 3.6370 -2.0780 0.0000 10 H 3.2700 -0.8950 2.1450 11 H 2.5510 1.4740 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:46:01 -54.681736 0 8 iter: 2 16:46:11 -5.13 -54.681734 0 1 iter: 3 16:46:21 -5.16 -54.681736 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.743544 Potential: -66.448857 External: +0.000000 XC: -48.294378 Entropy (-ST): -0.000000 Local: +0.317955 ------------------------- Free Energy: -54.681736 Zero Kelvin: -54.681736 Fermi Level: -3.49626 Band Eigenvalues Occupancy 0 -21.06560 2.00000 1 -18.30288 2.00000 2 -18.30172 2.00000 3 -14.70880 2.00000 4 -14.70859 2.00000 5 -12.76489 2.00000 6 -11.10554 2.00000 7 -10.72969 2.00000 8 -10.09246 2.00000 9 -10.09240 2.00000 10 -8.84292 2.00000 11 -8.10988 2.00000 12 -8.10145 2.00000 13 -6.11614 2.00000 14 -6.11433 2.00000 15 -0.87820 0.00000 16 -0.87482 0.00000 17 1.62424 0.00000 18 2.81174 0.00000 19 2.81749 0.00000 20 3.16979 0.00000 21 3.81943 0.00000 22 3.82119 0.00000 23 4.47770 0.00000 24 7.21309 0.00000 25 7.21979 0.00000 26 7.45013 0.00000 27 7.45583 0.00000 28 8.58377 0.00000 29 8.78272 0.00000 Dipole Moment: [ -6.99587123e-03 5.10981652e+01 -2.16850152e+01] Forces in eV/Ang: 0 C 0.07583 -0.23460 0.00001 1 C 0.03722 -0.16820 0.23472 2 C -0.05813 0.16223 0.25596 3 C -0.08044 0.27948 -0.00000 4 C -0.05812 0.16223 -0.25595 5 C 0.03722 -0.16820 -0.23474 6 H -0.30627 0.97006 0.00000 7 H -0.13611 0.48455 -0.85158 8 H 0.15644 -0.49512 -0.87591 9 H 0.29846 -0.98115 0.00000 10 H 0.15643 -0.49512 0.87591 11 H -0.13611 0.48455 0.85158 Positions: 0 C 2.5369 1.6275 0.0000 1 C 2.7379 0.9605 -1.2080 2 C 3.1429 -0.3745 -1.2080 3 C 3.3459 -1.0415 0.0000 4 C 3.1429 -0.3745 1.2080 5 C 2.7379 0.9605 1.2080 6 H 2.2269 2.6635 0.0000 7 H 2.5759 1.4765 -2.1450 8 H 3.2949 -0.8925 -2.1450 9 H 3.6619 -2.0755 0.0000 10 H 3.2949 -0.8925 2.1450 11 H 2.5759 1.4765 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:46:35 -54.681953 0 8 iter: 2 16:46:45 -5.17 -54.681949 0 1 iter: 3 16:46:55 -5.20 -54.681937 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744296 Potential: -66.449700 External: +0.000000 XC: -48.294551 Entropy (-ST): -0.000000 Local: +0.318018 ------------------------- Free Energy: -54.681937 Zero Kelvin: -54.681937 Fermi Level: -3.49622 Band Eigenvalues Occupancy 0 -21.06557 2.00000 1 -18.30291 2.00000 2 -18.30168 2.00000 3 -14.70878 2.00000 4 -14.70863 2.00000 5 -12.76484 2.00000 6 -11.10556 2.00000 7 -10.72966 2.00000 8 -10.09243 2.00000 9 -10.09233 2.00000 10 -8.84290 2.00000 11 -8.10985 2.00000 12 -8.10140 2.00000 13 -6.11610 2.00000 14 -6.11428 2.00000 15 -0.87816 0.00000 16 -0.87479 0.00000 17 1.62420 0.00000 18 2.81175 0.00000 19 2.81750 0.00000 20 3.16982 0.00000 21 3.81950 0.00000 22 3.82122 0.00000 23 4.47764 0.00000 24 7.21309 0.00000 25 7.22002 0.00000 26 7.44990 0.00000 27 7.45585 0.00000 28 8.58381 0.00000 29 8.78277 0.00000 Dipole Moment: [ -5.96909089e-03 5.14396974e+01 -2.16850461e+01] Forces in eV/Ang: 0 C 0.08079 -0.24634 0.00000 1 C 0.03559 -0.16340 0.23671 2 C -0.05899 0.15899 0.25148 3 C -0.08150 0.26690 0.00000 4 C -0.05899 0.15899 -0.25146 5 C 0.03560 -0.16341 -0.23672 6 H -0.30790 0.97270 0.00000 7 H -0.13866 0.48146 -0.85477 8 H 0.15543 -0.49536 -0.87703 9 H 0.29725 -0.97956 0.00000 10 H 0.15543 -0.49536 0.87703 11 H -0.13866 0.48146 0.85477 Positions: 0 C 2.5618 1.6300 0.0000 1 C 2.7628 0.9630 -1.2080 2 C 3.1678 -0.3720 -1.2080 3 C 3.3708 -1.0390 0.0000 4 C 3.1678 -0.3720 1.2080 5 C 2.7628 0.9630 1.2080 6 H 2.2518 2.6660 0.0000 7 H 2.6008 1.4790 -2.1450 8 H 3.3198 -0.8900 -2.1450 9 H 3.6868 -2.0730 0.0000 10 H 3.3198 -0.8900 2.1450 11 H 2.6008 1.4790 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:47:09 -54.682313 0 8 iter: 2 16:47:19 -5.28 -54.682310 0 1 iter: 3 16:47:29 -5.31 -54.682303 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.744988 Potential: -66.450656 External: +0.000000 XC: -48.294658 Entropy (-ST): -0.000000 Local: +0.318022 ------------------------- Free Energy: -54.682303 Zero Kelvin: -54.682303 Fermi Level: -3.49622 Band Eigenvalues Occupancy 0 -21.06554 2.00000 1 -18.30294 2.00000 2 -18.30162 2.00000 3 -14.70877 2.00000 4 -14.70867 2.00000 5 -12.76483 2.00000 6 -11.10558 2.00000 7 -10.72967 2.00000 8 -10.09242 2.00000 9 -10.09229 2.00000 10 -8.84288 2.00000 11 -8.10984 2.00000 12 -8.10139 2.00000 13 -6.11607 2.00000 14 -6.11426 2.00000 15 -0.87817 0.00000 16 -0.87475 0.00000 17 1.62422 0.00000 18 2.81175 0.00000 19 2.81746 0.00000 20 3.16985 0.00000 21 3.81954 0.00000 22 3.82130 0.00000 23 4.47754 0.00000 24 7.21314 0.00000 25 7.22003 0.00000 26 7.44957 0.00000 27 7.45574 0.00000 28 8.58381 0.00000 29 8.78282 0.00000 Dipole Moment: [ -5.10700892e-03 5.17783051e+01 -2.16850949e+01] Forces in eV/Ang: 0 C 0.08797 -0.24663 -0.00000 1 C 0.04590 -0.15565 0.23773 2 C -0.05326 0.15909 0.24777 3 C -0.06463 0.28923 0.00001 4 C -0.05326 0.15909 -0.24777 5 C 0.04591 -0.15565 -0.23773 6 H -0.30638 0.96893 0.00000 7 H -0.14179 0.48220 -0.85528 8 H 0.15393 -0.49144 -0.87516 9 H 0.29551 -0.97944 0.00000 10 H 0.15393 -0.49144 0.87516 11 H -0.14179 0.48220 0.85528 Positions: 0 C 2.5866 1.6324 0.0000 1 C 2.7876 0.9654 -1.2080 2 C 3.1926 -0.3696 -1.2080 3 C 3.3956 -1.0366 0.0000 4 C 3.1926 -0.3696 1.2080 5 C 2.7876 0.9654 1.2080 6 H 2.2766 2.6684 0.0000 7 H 2.6256 1.4814 -2.1450 8 H 3.3446 -0.8876 -2.1450 9 H 3.7116 -2.0706 0.0000 10 H 3.3446 -0.8876 2.1450 11 H 2.6256 1.4814 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:47:43 -54.682295 0 8 iter: 2 16:47:53 -5.19 -54.682291 0 1 iter: 3 16:48:03 -5.21 -54.682282 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745060 Potential: -66.450730 External: +0.000000 XC: -48.294621 Entropy (-ST): -0.000000 Local: +0.318009 ------------------------- Free Energy: -54.682282 Zero Kelvin: -54.682282 Fermi Level: -3.49624 Band Eigenvalues Occupancy 0 -21.06551 2.00000 1 -18.30295 2.00000 2 -18.30159 2.00000 3 -14.70879 2.00000 4 -14.70869 2.00000 5 -12.76484 2.00000 6 -11.10560 2.00000 7 -10.72972 2.00000 8 -10.09242 2.00000 9 -10.09230 2.00000 10 -8.84288 2.00000 11 -8.10987 2.00000 12 -8.10141 2.00000 13 -6.11607 2.00000 14 -6.11429 2.00000 15 -0.87819 0.00000 16 -0.87475 0.00000 17 1.62431 0.00000 18 2.81183 0.00000 19 2.81738 0.00000 20 3.16988 0.00000 21 3.81949 0.00000 22 3.82140 0.00000 23 4.47745 0.00000 24 7.21320 0.00000 25 7.21993 0.00000 26 7.44931 0.00000 27 7.45563 0.00000 28 8.58371 0.00000 29 8.78284 0.00000 Dipole Moment: [ -4.39298400e-03 5.21142672e+01 -2.16851298e+01] Forces in eV/Ang: 0 C 0.09346 -0.26712 -0.00001 1 C 0.03089 -0.16432 0.23918 2 C -0.05955 0.16418 0.25423 3 C -0.08392 0.28040 0.00001 4 C -0.05955 0.16418 -0.25423 5 C 0.03089 -0.16432 -0.23917 6 H -0.30683 0.97189 0.00000 7 H -0.14272 0.48201 -0.85686 8 H 0.15329 -0.49247 -0.87587 9 H 0.29411 -0.97838 -0.00000 10 H 0.15329 -0.49247 0.87587 11 H -0.14272 0.48201 0.85686 Positions: 0 C 2.6115 1.6349 0.0000 1 C 2.8125 0.9679 -1.2080 2 C 3.2175 -0.3671 -1.2080 3 C 3.4205 -1.0341 0.0000 4 C 3.2175 -0.3671 1.2080 5 C 2.8125 0.9679 1.2080 6 H 2.3015 2.6709 0.0000 7 H 2.6505 1.4839 -2.1450 8 H 3.3695 -0.8851 -2.1450 9 H 3.7365 -2.0681 0.0000 10 H 3.3695 -0.8851 2.1450 11 H 2.6505 1.4839 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:48:17 -54.682065 0 8 iter: 2 16:48:27 -5.10 -54.682062 0 1 iter: 3 16:48:38 -5.13 -54.682062 0 2 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745139 Potential: -66.450520 External: +0.000000 XC: -48.294605 Entropy (-ST): -0.000000 Local: +0.317925 ------------------------- Free Energy: -54.682062 Zero Kelvin: -54.682062 Fermi Level: -3.49626 Band Eigenvalues Occupancy 0 -21.06550 2.00000 1 -18.30295 2.00000 2 -18.30158 2.00000 3 -14.70882 2.00000 4 -14.70868 2.00000 5 -12.76485 2.00000 6 -11.10560 2.00000 7 -10.72976 2.00000 8 -10.09241 2.00000 9 -10.09233 2.00000 10 -8.84290 2.00000 11 -8.10991 2.00000 12 -8.10143 2.00000 13 -6.11609 2.00000 14 -6.11432 2.00000 15 -0.87820 0.00000 16 -0.87481 0.00000 17 1.62435 0.00000 18 2.81186 0.00000 19 2.81734 0.00000 20 3.16986 0.00000 21 3.81944 0.00000 22 3.82135 0.00000 23 4.47743 0.00000 24 7.21321 0.00000 25 7.21976 0.00000 26 7.44920 0.00000 27 7.45567 0.00000 28 8.58365 0.00000 29 8.78282 0.00000 Dipole Moment: [ -3.79873357e-03 5.24473208e+01 -2.16851245e+01] Forces in eV/Ang: 0 C 0.09690 -0.24536 0.00000 1 C 0.05206 -0.16686 0.24458 2 C -0.05371 0.15781 0.23387 3 C -0.07305 0.28581 0.00000 4 C -0.05371 0.15781 -0.23387 5 C 0.05206 -0.16686 -0.24458 6 H -0.30593 0.97146 0.00000 7 H -0.14240 0.48731 -0.85886 8 H 0.15199 -0.49357 -0.87607 9 H 0.29774 -0.97768 0.00000 10 H 0.15199 -0.49356 0.87606 11 H -0.14240 0.48731 0.85886 Positions: 0 C 2.6364 1.6374 0.0000 1 C 2.8374 0.9704 -1.2080 2 C 3.2424 -0.3646 -1.2080 3 C 3.4454 -1.0316 0.0000 4 C 3.2424 -0.3646 1.2080 5 C 2.8374 0.9704 1.2080 6 H 2.3264 2.6734 0.0000 7 H 2.6754 1.4864 -2.1450 8 H 3.3944 -0.8826 -2.1450 9 H 3.7614 -2.0656 0.0000 10 H 3.3944 -0.8826 2.1450 11 H 2.6754 1.4864 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / HC / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:48:52 -54.682752 0 8 iter: 2 16:49:02 -5.16 -54.682748 0 1 iter: 3 16:49:12 -5.19 -54.682740 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745224 Potential: -66.451103 External: +0.000000 XC: -48.294632 Entropy (-ST): -0.000000 Local: +0.317770 ------------------------- Free Energy: -54.682740 Zero Kelvin: -54.682740 Fermi Level: -3.49627 Band Eigenvalues Occupancy 0 -21.06548 2.00000 1 -18.30293 2.00000 2 -18.30158 2.00000 3 -14.70884 2.00000 4 -14.70867 2.00000 5 -12.76485 2.00000 6 -11.10560 2.00000 7 -10.72975 2.00000 8 -10.09243 2.00000 9 -10.09238 2.00000 10 -8.84292 2.00000 11 -8.10992 2.00000 12 -8.10146 2.00000 13 -6.11610 2.00000 14 -6.11433 2.00000 15 -0.87821 0.00000 16 -0.87486 0.00000 17 1.62434 0.00000 18 2.81178 0.00000 19 2.81742 0.00000 20 3.16983 0.00000 21 3.81950 0.00000 22 3.82121 0.00000 23 4.47752 0.00000 24 7.21310 0.00000 25 7.21964 0.00000 26 7.44918 0.00000 27 7.45572 0.00000 28 8.58375 0.00000 29 8.78276 0.00000 Dipole Moment: [ -3.31091185e-03 5.27765759e+01 -2.16850585e+01] Forces in eV/Ang: 0 C 0.08846 -0.23477 -0.00001 1 C 0.04459 -0.14806 0.23846 2 C -0.05536 0.16239 0.25457 3 C -0.06677 0.27930 0.00001 4 C -0.05535 0.16239 -0.25457 5 C 0.04459 -0.14806 -0.23845 6 H -0.30773 0.97461 0.00000 7 H -0.14064 0.48605 -0.86036 8 H 0.15392 -0.49439 -0.87662 9 H 0.29625 -0.97175 0.00000 10 H 0.15392 -0.49439 0.87662 11 H -0.14064 0.48605 0.86036 Positions: 0 C 2.6613 1.6399 0.0000 1 C 2.8623 0.9729 -1.2080 2 C 3.2673 -0.3621 -1.2080 3 C 3.4703 -1.0291 0.0000 4 C 3.2673 -0.3621 1.2080 5 C 2.8623 0.9729 1.2080 6 H 2.3513 2.6759 0.0000 7 H 2.7003 1.4889 -2.1450 8 H 3.4193 -0.8801 -2.1450 9 H 3.7863 -2.0631 0.0000 10 H 3.4193 -0.8801 2.1450 11 H 2.7003 1.4889 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / HC / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:49:26 -54.682538 0 8 iter: 2 16:49:36 -5.22 -54.682536 0 1 iter: 3 16:49:46 -5.25 -54.682539 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745298 Potential: -66.451010 External: +0.000000 XC: -48.294663 Entropy (-ST): -0.000000 Local: +0.317836 ------------------------- Free Energy: -54.682539 Zero Kelvin: -54.682539 Fermi Level: -3.49626 Band Eigenvalues Occupancy 0 -21.06545 2.00000 1 -18.30288 2.00000 2 -18.30157 2.00000 3 -14.70881 2.00000 4 -14.70864 2.00000 5 -12.76484 2.00000 6 -11.10560 2.00000 7 -10.72971 2.00000 8 -10.09244 2.00000 9 -10.09239 2.00000 10 -8.84292 2.00000 11 -8.10991 2.00000 12 -8.10147 2.00000 13 -6.11609 2.00000 14 -6.11432 2.00000 15 -0.87819 0.00000 16 -0.87486 0.00000 17 1.62436 0.00000 18 2.81175 0.00000 19 2.81751 0.00000 20 3.16986 0.00000 21 3.81961 0.00000 22 3.82113 0.00000 23 4.47764 0.00000 24 7.21300 0.00000 25 7.21961 0.00000 26 7.44934 0.00000 27 7.45565 0.00000 28 8.58380 0.00000 29 8.78271 0.00000 Dipole Moment: [ -2.90877773e-03 5.31017868e+01 -2.16849997e+01] Forces in eV/Ang: 0 C 0.09332 -0.25171 0.00000 1 C 0.03584 -0.16606 0.24451 2 C -0.05511 0.16295 0.25233 3 C -0.07842 0.26311 0.00000 4 C -0.05510 0.16295 -0.25232 5 C 0.03584 -0.16606 -0.24452 6 H -0.30940 0.97573 0.00000 7 H -0.13972 0.48543 -0.85662 8 H 0.15382 -0.49239 -0.87677 9 H 0.29579 -0.97559 0.00000 10 H 0.15382 -0.49239 0.87677 11 H -0.13972 0.48543 0.85662 Positions: 0 C 2.6861 1.6423 0.0000 1 C 2.8871 0.9753 -1.2080 2 C 3.2921 -0.3597 -1.2080 3 C 3.4951 -1.0267 0.0000 4 C 3.2921 -0.3597 1.2080 5 C 2.8871 0.9753 1.2080 6 H 2.3761 2.6783 0.0000 7 H 2.7251 1.4913 -2.1450 8 H 3.4441 -0.8777 -2.1450 9 H 3.8111 -2.0607 0.0000 10 H 3.4441 -0.8777 2.1450 11 H 2.7251 1.4913 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / HC / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:50:00 -54.682131 0 8 iter: 2 16:50:10 -5.15 -54.682130 0 1 iter: 3 16:50:20 -5.18 -54.682135 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745461 Potential: -66.450926 External: +0.000000 XC: -48.294755 Entropy (-ST): -0.000000 Local: +0.318084 ------------------------- Free Energy: -54.682135 Zero Kelvin: -54.682135 Fermi Level: -3.49619 Band Eigenvalues Occupancy 0 -21.06542 2.00000 1 -18.30282 2.00000 2 -18.30157 2.00000 3 -14.70877 2.00000 4 -14.70862 2.00000 5 -12.76481 2.00000 6 -11.10560 2.00000 7 -10.72965 2.00000 8 -10.09241 2.00000 9 -10.09236 2.00000 10 -8.84289 2.00000 11 -8.10987 2.00000 12 -8.10145 2.00000 13 -6.11606 2.00000 14 -6.11426 2.00000 15 -0.87811 0.00000 16 -0.87484 0.00000 17 1.62436 0.00000 18 2.81175 0.00000 19 2.81752 0.00000 20 3.16993 0.00000 21 3.81964 0.00000 22 3.82110 0.00000 23 4.47767 0.00000 24 7.21317 0.00000 25 7.21966 0.00000 26 7.44954 0.00000 27 7.45560 0.00000 28 8.58386 0.00000 29 8.78271 0.00000 Dipole Moment: [ -2.57952114e-03 5.34229346e+01 -2.16849674e+01] Forces in eV/Ang: 0 C 0.08629 -0.24520 0.00000 1 C 0.04045 -0.15222 0.22592 2 C -0.07227 0.17953 0.24795 3 C -0.06913 0.29501 -0.00000 4 C -0.07227 0.17952 -0.24793 5 C 0.04045 -0.15222 -0.22593 6 H -0.30773 0.97397 0.00000 7 H -0.13659 0.48127 -0.85254 8 H 0.15512 -0.49458 -0.87601 9 H 0.29531 -0.97916 0.00000 10 H 0.15512 -0.49458 0.87601 11 H -0.13659 0.48127 0.85254 Positions: 0 C 2.7110 1.6448 0.0000 1 C 2.9120 0.9778 -1.2080 2 C 3.3170 -0.3572 -1.2080 3 C 3.5200 -1.0242 0.0000 4 C 3.3170 -0.3572 1.2080 5 C 2.9120 0.9778 1.2080 6 H 2.4010 2.6808 0.0000 7 H 2.7500 1.4938 -2.1450 8 H 3.4690 -0.8752 -2.1450 9 H 3.8360 -2.0582 0.0000 10 H 3.4690 -0.8752 2.1450 11 H 2.7500 1.4938 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:50:34 -54.682675 0 8 iter: 2 16:50:44 -5.10 -54.682673 0 1 iter: 3 16:50:54 -5.13 -54.682679 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745796 Potential: -66.451877 External: +0.000000 XC: -48.294832 Entropy (-ST): -0.000000 Local: +0.318234 ------------------------- Free Energy: -54.682679 Zero Kelvin: -54.682679 Fermi Level: -3.49616 Band Eigenvalues Occupancy 0 -21.06541 2.00000 1 -18.30283 2.00000 2 -18.30156 2.00000 3 -14.70873 2.00000 4 -14.70863 2.00000 5 -12.76477 2.00000 6 -11.10561 2.00000 7 -10.72960 2.00000 8 -10.09238 2.00000 9 -10.09232 2.00000 10 -8.84286 2.00000 11 -8.10983 2.00000 12 -8.10143 2.00000 13 -6.11602 2.00000 14 -6.11423 2.00000 15 -0.87809 0.00000 16 -0.87480 0.00000 17 1.62433 0.00000 18 2.81176 0.00000 19 2.81752 0.00000 20 3.16995 0.00000 21 3.81967 0.00000 22 3.82106 0.00000 23 4.47763 0.00000 24 7.21332 0.00000 25 7.21974 0.00000 26 7.44963 0.00000 27 7.45564 0.00000 28 8.58390 0.00000 29 8.78270 0.00000 Dipole Moment: [ -2.29683999e-03 5.37401237e+01 -2.16850136e+01] Forces in eV/Ang: 0 C 0.08547 -0.26676 -0.00000 1 C 0.04812 -0.16184 0.23514 2 C -0.06106 0.17626 0.25221 3 C -0.08517 0.29168 0.00000 4 C -0.06106 0.17625 -0.25220 5 C 0.04812 -0.16185 -0.23514 6 H -0.30667 0.97318 0.00000 7 H -0.13912 0.47961 -0.85346 8 H 0.15654 -0.49285 -0.87781 9 H 0.29792 -0.98303 0.00000 10 H 0.15654 -0.49284 0.87781 11 H -0.13912 0.47961 0.85346 Positions: 0 C 2.7359 1.6473 0.0000 1 C 2.9369 0.9803 -1.2080 2 C 3.3419 -0.3547 -1.2080 3 C 3.5449 -1.0217 0.0000 4 C 3.3419 -0.3547 1.2080 5 C 2.9369 0.9803 1.2080 6 H 2.4259 2.6833 0.0000 7 H 2.7749 1.4963 -2.1450 8 H 3.4939 -0.8727 -2.1450 9 H 3.8609 -2.0557 0.0000 10 H 3.4939 -0.8727 2.1450 11 H 2.7749 1.4963 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:51:08 -54.682164 0 8 iter: 2 16:51:18 -5.22 -54.682162 0 1 iter: 3 16:51:28 -5.25 -54.682160 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.746022 Potential: -66.451670 External: +0.000000 XC: -48.294809 Entropy (-ST): -0.000000 Local: +0.318296 ------------------------- Free Energy: -54.682160 Zero Kelvin: -54.682160 Fermi Level: -3.49618 Band Eigenvalues Occupancy 0 -21.06542 2.00000 1 -18.30288 2.00000 2 -18.30154 2.00000 3 -14.70872 2.00000 4 -14.70868 2.00000 5 -12.76476 2.00000 6 -11.10562 2.00000 7 -10.72961 2.00000 8 -10.09237 2.00000 9 -10.09229 2.00000 10 -8.84285 2.00000 11 -8.10983 2.00000 12 -8.10144 2.00000 13 -6.11601 2.00000 14 -6.11422 2.00000 15 -0.87813 0.00000 16 -0.87477 0.00000 17 1.62431 0.00000 18 2.81172 0.00000 19 2.81747 0.00000 20 3.16994 0.00000 21 3.81975 0.00000 22 3.82110 0.00000 23 4.47760 0.00000 24 7.21334 0.00000 25 7.21974 0.00000 26 7.44958 0.00000 27 7.45561 0.00000 28 8.58384 0.00000 29 8.78271 0.00000 Dipole Moment: [ -2.08184575e-03 5.40536189e+01 -2.16850868e+01] Forces in eV/Ang: 0 C 0.08319 -0.24999 -0.00000 1 C 0.03836 -0.16511 0.23334 2 C -0.05702 0.17190 0.24571 3 C -0.08118 0.28051 0.00000 4 C -0.05702 0.17190 -0.24570 5 C 0.03836 -0.16511 -0.23334 6 H -0.30547 0.97619 -0.00000 7 H -0.13894 0.47959 -0.85434 8 H 0.15618 -0.49106 -0.87635 9 H 0.29610 -0.98285 0.00000 10 H 0.15618 -0.49106 0.87634 11 H -0.13894 0.47959 0.85434 Positions: 0 C 2.7608 1.6498 0.0000 1 C 2.9618 0.9828 -1.2080 2 C 3.3668 -0.3522 -1.2080 3 C 3.5698 -1.0192 0.0000 4 C 3.3668 -0.3522 1.2080 5 C 2.9618 0.9828 1.2080 6 H 2.4508 2.6858 0.0000 7 H 2.7998 1.4988 -2.1450 8 H 3.5188 -0.8702 -2.1450 9 H 3.8858 -2.0532 0.0000 10 H 3.5188 -0.8702 2.1450 11 H 2.7998 1.4988 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:51:42 -54.682814 0 8 iter: 2 16:51:52 -5.19 -54.682809 0 1 iter: 3 16:52:02 -5.23 -54.682790 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.746331 Potential: -66.452559 External: +0.000000 XC: -48.294851 Entropy (-ST): -0.000000 Local: +0.318288 ------------------------- Free Energy: -54.682790 Zero Kelvin: -54.682790 Fermi Level: -3.49618 Band Eigenvalues Occupancy 0 -21.06537 2.00000 1 -18.30291 2.00000 2 -18.30147 2.00000 3 -14.70871 2.00000 4 -14.70871 2.00000 5 -12.76477 2.00000 6 -11.10563 2.00000 7 -10.72964 2.00000 8 -10.09238 2.00000 9 -10.09227 2.00000 10 -8.84285 2.00000 11 -8.10983 2.00000 12 -8.10144 2.00000 13 -6.11599 2.00000 14 -6.11423 2.00000 15 -0.87812 0.00000 16 -0.87477 0.00000 17 1.62434 0.00000 18 2.81172 0.00000 19 2.81737 0.00000 20 3.16998 0.00000 21 3.81983 0.00000 22 3.82124 0.00000 23 4.47755 0.00000 24 7.21332 0.00000 25 7.21963 0.00000 26 7.44944 0.00000 27 7.45551 0.00000 28 8.58378 0.00000 29 8.78275 0.00000 Dipole Moment: [ -1.91980241e-03 5.43634246e+01 -2.16851269e+01] Forces in eV/Ang: 0 C 0.08056 -0.23696 -0.00000 1 C 0.04609 -0.15444 0.23436 2 C -0.05656 0.17401 0.24992 3 C -0.08011 0.28799 0.00001 4 C -0.05657 0.17401 -0.24991 5 C 0.04609 -0.15444 -0.23435 6 H -0.30467 0.97258 0.00000 7 H -0.14115 0.48539 -0.86082 8 H 0.15203 -0.49084 -0.87584 9 H 0.29475 -0.98123 -0.00000 10 H 0.15203 -0.49083 0.87583 11 H -0.14114 0.48539 0.86082 Positions: 0 C 2.7856 1.6523 0.0000 1 C 2.9866 0.9853 -1.2080 2 C 3.3916 -0.3497 -1.2080 3 C 3.5946 -1.0167 0.0000 4 C 3.3916 -0.3497 1.2080 5 C 2.9866 0.9853 1.2080 6 H 2.4756 2.6883 0.0000 7 H 2.8246 1.5013 -2.1450 8 H 3.5436 -0.8677 -2.1450 9 H 3.9106 -2.0507 0.0000 10 H 3.5436 -0.8677 2.1450 11 H 2.8246 1.5013 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:52:16 -54.682784 0 8 iter: 2 16:52:26 -5.17 -54.682781 0 1 iter: 3 16:52:36 -5.20 -54.682776 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.746201 Potential: -66.452196 External: +0.000000 XC: -48.294896 Entropy (-ST): -0.000000 Local: +0.318116 ------------------------- Free Energy: -54.682776 Zero Kelvin: -54.682776 Fermi Level: -3.49617 Band Eigenvalues Occupancy 0 -21.06530 2.00000 1 -18.30288 2.00000 2 -18.30141 2.00000 3 -14.70870 2.00000 4 -14.70870 2.00000 5 -12.76478 2.00000 6 -11.10563 2.00000 7 -10.72964 2.00000 8 -10.09237 2.00000 9 -10.09223 2.00000 10 -8.84284 2.00000 11 -8.10984 2.00000 12 -8.10143 2.00000 13 -6.11598 2.00000 14 -6.11424 2.00000 15 -0.87810 0.00000 16 -0.87481 0.00000 17 1.62444 0.00000 18 2.81178 0.00000 19 2.81724 0.00000 20 3.17002 0.00000 21 3.81972 0.00000 22 3.82132 0.00000 23 4.47740 0.00000 24 7.21336 0.00000 25 7.21945 0.00000 26 7.44937 0.00000 27 7.45551 0.00000 28 8.58376 0.00000 29 8.78279 0.00000 Dipole Moment: [ -1.78743886e-03 5.46692061e+01 -2.16851002e+01] Forces in eV/Ang: 0 C 0.08540 -0.25818 -0.00000 1 C 0.04692 -0.16135 0.22406 2 C -0.04704 0.17469 0.25382 3 C -0.07844 0.25539 0.00001 4 C -0.04703 0.17470 -0.25382 5 C 0.04692 -0.16134 -0.22406 6 H -0.30432 0.97485 0.00000 7 H -0.14304 0.48885 -0.86295 8 H 0.15123 -0.49473 -0.87495 9 H 0.29796 -0.98274 0.00000 10 H 0.15123 -0.49473 0.87495 11 H -0.14304 0.48884 0.86295 Positions: 0 C 2.8105 1.6547 0.0000 1 C 3.0115 0.9877 -1.2080 2 C 3.4165 -0.3473 -1.2080 3 C 3.6195 -1.0143 0.0000 4 C 3.4165 -0.3473 1.2080 5 C 3.0115 0.9877 1.2080 6 H 2.5005 2.6907 0.0000 7 H 2.8495 1.5037 -2.1450 8 H 3.5685 -0.8653 -2.1450 9 H 3.9355 -2.0483 0.0000 10 H 3.5685 -0.8653 2.1450 11 H 2.8495 1.5037 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:52:50 -54.682832 0 8 iter: 2 16:53:00 -5.12 -54.682831 0 1 iter: 3 16:53:10 -5.15 -54.682842 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745220 Potential: -66.451175 External: +0.000000 XC: -48.294832 Entropy (-ST): -0.000000 Local: +0.317945 ------------------------- Free Energy: -54.682842 Zero Kelvin: -54.682842 Fermi Level: -3.49617 Band Eigenvalues Occupancy 0 -21.06528 2.00000 1 -18.30286 2.00000 2 -18.30139 2.00000 3 -14.70871 2.00000 4 -14.70868 2.00000 5 -12.76477 2.00000 6 -11.10564 2.00000 7 -10.72964 2.00000 8 -10.09237 2.00000 9 -10.09221 2.00000 10 -8.84284 2.00000 11 -8.10986 2.00000 12 -8.10143 2.00000 13 -6.11598 2.00000 14 -6.11424 2.00000 15 -0.87810 0.00000 16 -0.87486 0.00000 17 1.62450 0.00000 18 2.81177 0.00000 19 2.81722 0.00000 20 3.17003 0.00000 21 3.81963 0.00000 22 3.82128 0.00000 23 4.47729 0.00000 24 7.21335 0.00000 25 7.21938 0.00000 26 7.44934 0.00000 27 7.45564 0.00000 28 8.58378 0.00000 29 8.78275 0.00000 Dipole Moment: [ -1.67916961e-03 5.49700223e+01 -2.16850595e+01] Forces in eV/Ang: 0 C 0.09408 -0.25293 -0.00000 1 C 0.04617 -0.17771 0.23443 2 C -0.05980 0.17028 0.23786 3 C -0.08004 0.28693 0.00001 4 C -0.05979 0.17028 -0.23787 5 C 0.04617 -0.17770 -0.23443 6 H -0.30446 0.97944 0.00000 7 H -0.14130 0.48926 -0.86337 8 H 0.15416 -0.49200 -0.87526 9 H 0.29526 -0.98235 0.00000 10 H 0.15416 -0.49200 0.87525 11 H -0.14130 0.48926 0.86336 Positions: 0 C 2.8354 1.6572 0.0000 1 C 3.0364 0.9902 -1.2080 2 C 3.4414 -0.3448 -1.2080 3 C 3.6444 -1.0118 0.0000 4 C 3.4414 -0.3448 1.2080 5 C 3.0364 0.9902 1.2080 6 H 2.5254 2.6932 0.0000 7 H 2.8744 1.5062 -2.1450 8 H 3.5934 -0.8628 -2.1450 9 H 3.9604 -2.0458 0.0000 10 H 3.5934 -0.8628 2.1450 11 H 2.8744 1.5062 2.1450 .---------------------------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | C | | .---------------------------------------------------------------------------------. | / H / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / H / | / / | / C / |/ 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 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 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 Using the vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x1a23c20 === 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=<0x12811a0> alloc Ng=2188800 Nglobal=35020800 gLDA=290 kLDA=145 ptrs1 q0=<0x2b1dbcadf040> work_ka=<0x2b1da7a91040> ptrs2 dq0_drho_g=<0x2b1dbdb93040> dq0_dsigma_g=<0x2b1dbec47040> fftw ptrs r2c=<0x1a258c0> c2r=<0x1a27b00> 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: -6249.505836 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: 12 Number of Atomic Orbitals: 108 Number of Bands in Calculation: 30 Bands to Converge: Occupied States Only Number of Valence Electrons: 30 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 16:53:25 -54.683141 0 8 iter: 2 16:53:34 -5.17 -54.683138 0 1 iter: 3 16:53:44 -5.20 -54.683132 0 1 ------------------------------------ Converged After 3 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -6249.505836) ------------------------- Kinetic: +59.745217 Potential: -66.451390 External: +0.000000 XC: -48.294921 Entropy (-ST): -0.000000 Local: +0.317963 ------------------------- Free Energy: -54.683132 Zero Kelvin: -54.683132 Fermi Level: -3.49612 Band Eigenvalues Occupancy 0 -21.06524 2.00000 1 -18.30280 2.00000 2 -18.30138 2.00000 3 -14.70870 2.00000 4 -14.70863 2.00000 5 -12.76473 2.00000 6 -11.10561 2.00000 7 -10.72961 2.00000 8 -10.09235 2.00000 9 -10.09222 2.00000 10 -8.84281 2.00000 11 -8.10985 2.00000 12 -8.10143 2.00000 13 -6.11595 2.00000 14 -6.11420 2.00000 15 -0.87804 0.00000 16 -0.87485 0.00000 17 1.62456 0.00000 18 2.81178 0.00000 19 2.81738 0.00000 20 3.17008 0.00000 21 3.81969 0.00000 22 3.82118 0.00000 23 4.47734 0.00000 24 7.21330 0.00000 25 7.21943 0.00000 26 7.44935 0.00000 27 7.45571 0.00000 28 8.58382 0.00000 29 8.78268 0.00000 Dipole Moment: [ -1.58939167e-03 5.52656906e+01 -2.16849927e+01] Forces in eV/Ang: 0 C 0.09899 -0.27514 -0.00000 1 C 0.04780 -0.16203 0.23662 2 C -0.04880 0.16633 0.23753 3 C -0.06942 0.28194 0.00001 4 C -0.04880 0.16634 -0.23752 5 C 0.04780 -0.16202 -0.23662 6 H -0.31072 0.98167 0.00000 7 H -0.13855 0.48289 -0.86149 8 H 0.15492 -0.49191 -0.87311 9 H 0.29736 -0.97885 0.00000 10 H 0.15492 -0.49191 0.87311 11 H -0.13855 0.48289 0.86149