__ _ _ | _ |_)|_|| | |__|| | ||/\| - 25.7.1b1 User: jensj@jordan Date: Thu May 7 10:19:13 2026 Arch: x86_64 Pid: 466245 CWD: /home/jensj/gpaw/doc/summerschools/summerschool26/batteries units: Angstrom and eV cores: 1 OpenMP: False Versions: Python: 3.15.0a5 ASE: 3.29.0b1 Numpy: 2.4.1 Scipy: 1.17.0 Libxc: 5.2.3 Paths: gpaw: /home/jensj/gpaw/gpaw _gpaw: /home/jensj/gpaw/_gpaw.cpython-315-x86_64-linux-gnu.so ase: /home/jensj/ase/ase numpy: /home/jensj/v315/lib/python3.15/site-packages/numpy scipy: /home/jensj/v315/lib/python3.15/site-packages/scipy Git-hashes: gpaw: 11010a9326 _gpaw: 272b16aee1 ase: 7715327354 OMP_NUM_THREADS: 1 Environment variables: GPAW_CPUPY: False GPAW_DEBUG: False GPAW_INITIALIZE_MPI: False GPAW_MPI_BACKEND: serial GPAW_MPI_OPTIONS: --oversubscribe GPAW_NO_C_EXTENSION: False GPAW_NO_GPU_MPI: False GPAW_TRACE: False GPAW_USE_GPUS: False Input parameters: mode=PW(ecut=500.0), kpts=MonkhorstPack(size=array([10, 10, 6])), xc=XC(name='LDA') Diagonalizing LCAO Hamiltonian Converting LCAO to pw mode Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.400000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.400000 | 3.330000 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.212436 | 0.700000 | 3.330000 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.424871 | 0.000000 | 0.000000 | 2.424871 | 90.000000 | | yes | -1.212436 | 2.100000 | 0.000000 | 2.424871 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.660000 | 6.660000 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 889 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_559_360 bytes (17_559_360 per core) Projectors: 22_576_320 bytes (22_576_320 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 9.323 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:19:24 | -43.040744 | +0.61 | | |iter: 2| 10:19:25 | -42.472046 | -1.57 | -0.76 | |iter: 3| 10:19:27 | -40.485938 | -0.74 | -0.80 | |iter: 4| 10:19:29 | -40.439809 | -2.39 | -1.49 | |iter: 5| 10:19:30 | -40.446967 | -3.20 | -1.56 | |iter: 6| 10:19:32 | -40.446990c| -4.79 | -2.83 | |iter: 7| 10:19:34 | -40.446917c| -5.16 | -2.99 | |iter: 8| 10:19:35 | -40.446914c| -6.31 | -3.82 | |iter: 9| 10:19:37 | -40.446914c| -7.55c| -4.23c| Converged in 9 steps SCF loop duration: 14.746 s (1.638 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 45.672991 Coulomb: -44.214076 Zero: 0.038094 External: 0.000000 Xc: -41.943298 Entropy: -0.001252 Spinorbit: 0.000000 ---------------------------- Free energy: -40.447540 Extrapolated: -40.446914 dipole moment: (-3.325842, -3.607444, -26.297099) # |e|*Ang Fermi level: 6.331 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.461 | 2.000 | | 1 | -13.142 | 2.000 | | 2 | -2.524 | 2.000 | | 3 | -0.506 | 2.000 | | 4 | 3.082 | 2.000 | | 5 | 3.107 | 2.000 | | 6 | 3.190 | 2.000 | | 7 | 3.212 | 2.000 | | 8 | 10.246 | 0.000 | | 9 | 14.955 | 0.000 | | 10 | 15.021 | 0.000 | | 11 | 15.194 | 0.000 | | 12 | 15.247 | 0.000 | | 13 | 16.358 | 0.000 | Gap: 0.629 eV Transition (v -> c): (s=0, k=57, n=7, [0.35, 0.35, 0.08]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) No difference between direct/indirect transitions Stress tensor # eV/Ang^3 | x | y | z | |-----------|-----------|----------| | -0.065995 | 0.000000 | 0.000000 | | 0.000000 | -0.065995 | 0.000000 | | 0.000000 | 0.000000 | 0.008271 | Stress computation time: 1.201 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.444763 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.444763 | 3.316657 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.251202 | 0.722382 | 3.316657 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.502403 | 0.000000 | 0.000000 | 2.502403 | 90.000000 | | yes | -1.251202 | 2.167145 | 0.000000 | 2.502403 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.633313 | 6.633313 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 932 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 18_406_080 bytes (18_406_080 per core) Projectors: 23_664_960 bytes (23_664_960 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.366 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:19:40 | -40.381608 | -0.79 | | |iter: 2| 10:19:42 | -40.372471 | -3.32 | -1.48 | |iter: 3| 10:19:43 | -40.330695 | -2.57 | -1.52 | |iter: 4| 10:19:45 | -40.329652 | -4.44 | -2.38 | |iter: 5| 10:19:47 | -40.329550c| -4.30 | -2.61 | |iter: 6| 10:19:48 | -40.329508c| -5.80 | -3.28 | |iter: 7| 10:19:50 | -40.329531c| -6.01 | -3.39 | |iter: 8| 10:19:52 | -40.329532c| -7.53c| -3.92 | |iter: 9| 10:19:53 | -40.329533c| -7.29 | -4.11c| |iter: 10| 10:19:54 | -40.329533c| -8.22c| -4.67c| Converged in 10 steps SCF loop duration: 15.730 s (1.573 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 27.326428 Coulomb: -29.918865 Zero: 0.037401 External: 0.000000 Xc: -37.773691 Entropy: -0.001611 Spinorbit: 0.000000 ---------------------------- Free energy: -40.330338 Extrapolated: -40.329533 dipole moment: (-3.385667, -3.756900, -26.225283) # |e|*Ang Fermi level: 5.710 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.342 | 2.000 | | 1 | -12.999 | 2.000 | | 2 | -2.554 | 2.000 | | 3 | -0.430 | 2.000 | | 4 | 2.438 | 2.000 | | 5 | 2.468 | 2.000 | | 6 | 2.551 | 2.000 | | 7 | 2.579 | 2.000 | | 8 | 10.044 | 0.000 | | 9 | 13.706 | 0.000 | | 10 | 13.778 | 0.000 | | 11 | 13.926 | 0.000 | | 12 | 13.988 | 0.000 | | 13 | 16.135 | 0.000 | Gap: 0.565 eV Transition (v -> c): (s=0, k=57, n=7, [0.35, 0.35, 0.08]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) No difference between direct/indirect transitions Stress tensor # eV/Ang^3 | x | y | z | |-----------|-----------|----------| | 0.176676 | -0.000000 | 0.000000 | | -0.000000 | 0.176676 | 0.000000 | | 0.000000 | 0.000000 | 0.006130 | Stress computation time: 1.266 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.411726 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.411726 | 3.313811 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.222591 | 0.705863 | 3.313811 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.445181 | 0.000000 | 0.000000 | 2.445181 | 90.000000 | | yes | -1.222591 | 2.117589 | 0.000000 | 2.445181 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.627622 | 6.627622 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 899 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_660_160 bytes (17_660_160 per core) Projectors: 22_705_920 bytes (22_705_920 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.365 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:19:57 | -40.489676 | -1.12 | | |iter: 2| 10:19:59 | -40.486181 | -3.61 | -1.65 | |iter: 3| 10:20:01 | -40.469504 | -2.94 | -1.69 | |iter: 4| 10:20:03 | -40.469142 | -4.88 | -2.67 | |iter: 5| 10:20:05 | -40.469243c| -4.94 | -2.93 | |iter: 6| 10:20:06 | -40.469230c| -6.28 | -3.45 | |iter: 7| 10:20:08 | -40.469232c| -6.64 | -3.71 | |iter: 8| 10:20:10 | -40.469232c| -8.05c| -4.40c| Converged in 8 steps SCF loop duration: 13.862 s (1.733 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 40.644441 Coulomb: -40.323620 Zero: 0.039022 External: 0.000000 Xc: -40.828400 Entropy: -0.001349 Spinorbit: 0.000000 ---------------------------- Free energy: -40.469906 Extrapolated: -40.469232 dipole moment: (-3.341748, -3.646511, -26.178546) # |e|*Ang Fermi level: 6.203 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.394 | 2.000 | | 1 | -13.059 | 2.000 | | 2 | -2.507 | 2.000 | | 3 | -0.422 | 2.000 | | 4 | 2.948 | 2.000 | | 5 | 2.974 | 2.000 | | 6 | 3.056 | 2.000 | | 7 | 3.081 | 2.000 | | 8 | 10.268 | 0.000 | | 9 | 14.657 | 0.000 | | 10 | 14.727 | 0.000 | | 11 | 14.891 | 0.000 | | 12 | 14.948 | 0.000 | | 13 | 16.443 | 0.000 | Gap: 0.610 eV Transition (v -> c): (s=0, k=57, n=7, [0.35, 0.35, 0.08]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) No difference between direct/indirect transitions Stress tensor # eV/Ang^3 | x | y | z | |----------|----------|----------| | 0.004832 | 0.000000 | 0.000000 | | 0.000000 | 0.004832 | 0.000000 | | 0.000000 | 0.000000 | 0.007094 | Stress computation time: 1.210 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.410808 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.410808 | 3.302004 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.221796 | 0.705404 | 3.302004 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.443592 | 0.000000 | 0.000000 | 2.443592 | 90.000000 | | yes | -1.221796 | 2.116212 | 0.000000 | 2.443592 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.604008 | 6.604008 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 892 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_619_840 bytes (17_619_840 per core) Projectors: 22_654_080 bytes (22_654_080 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.364 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:20:13 | -40.470678 | -2.55 | | |iter: 2| 10:20:15 | -40.470254 | -5.35 | -2.34 | |iter: 3| 10:20:16 | -40.468860c| -3.96 | -2.39 | |iter: 4| 10:20:18 | -40.468850c| -6.30 | -3.29 | |iter: 5| 10:20:19 | -40.468858c| -6.15 | -3.36 | |iter: 6| 10:20:21 | -40.468856c| -7.10 | -3.93 | |iter: 7| 10:20:23 | -40.468856c| -7.48c| -4.19c| Converged in 7 steps SCF loop duration: 11.559 s (1.651 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 41.044231 Coulomb: -40.629134 Zero: 0.044228 External: 0.000000 Xc: -40.927508 Entropy: -0.001348 Spinorbit: 0.000000 ---------------------------- Free energy: -40.469531 Extrapolated: -40.468856 dipole moment: (-3.340622, -3.643339, -26.084399) # |e|*Ang Fermi level: 6.255 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.361 | 2.000 | | 1 | -13.018 | 2.000 | | 2 | -2.484 | 2.000 | | 3 | -0.363 | 2.000 | | 4 | 3.001 | 2.000 | | 5 | 3.028 | 2.000 | | 6 | 3.109 | 2.000 | | 7 | 3.135 | 2.000 | | 8 | 10.346 | 0.000 | | 9 | 14.722 | 0.000 | | 10 | 14.794 | 0.000 | | 11 | 14.957 | 0.000 | | 12 | 15.015 | 0.000 | | 13 | 16.576 | 0.000 | Gap: 0.611 eV Transition (v -> c): (s=0, k=57, n=7, [0.35, 0.35, 0.08]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) No difference between direct/indirect transitions Stress tensor # eV/Ang^3 | x | y | z | |-----------|-----------|----------| | -0.000454 | 0.000000 | 0.000000 | | 0.000000 | -0.000454 | 0.000000 | | 0.000000 | 0.000000 | 0.006406 | Stress computation time: 1.216 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.409455 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.409455 | 3.247400 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.220624 | 0.704727 | 3.247400 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.441247 | 0.000000 | 0.000000 | 2.441247 | 90.000000 | | yes | -1.220624 | 2.114182 | 0.000000 | 2.441247 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.494801 | 6.494801 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 873 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_418_240 bytes (17_418_240 per core) Projectors: 22_394_880 bytes (22_394_880 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.361 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:20:26 | -40.510904 | -1.24 | | |iter: 2| 10:20:28 | -40.500910 | -4.02 | -1.66 | |iter: 3| 10:20:29 | -40.466924 | -2.62 | -1.72 | |iter: 4| 10:20:31 | -40.466791 | -5.04 | -2.66 | |iter: 5| 10:20:32 | -40.466697c| -4.89 | -2.73 | |iter: 6| 10:20:34 | -40.466662c| -5.80 | -3.22 | |iter: 7| 10:20:36 | -40.466661c| -5.93 | -3.55 | |iter: 8| 10:20:37 | -40.466661c| -7.50c| -3.92 | |iter: 9| 10:20:39 | -40.466661c| -7.10 | -3.95 | |iter: 10| 10:20:40 | -40.466661c| -8.00c| -4.87c| Converged in 10 steps SCF loop duration: 15.255 s (1.526 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 41.716415 Coulomb: -41.109426 Zero: 0.038639 External: 0.000000 Xc: -41.111604 Entropy: -0.001369 Spinorbit: 0.000000 ---------------------------- Free energy: -40.467345 Extrapolated: -40.466661 dipole moment: (-3.339481, -3.638351, -25.651919) # |e|*Ang Fermi level: 6.451 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.205 | 2.000 | | 1 | -12.817 | 2.000 | | 2 | -2.380 | 2.000 | | 3 | -0.084 | 2.000 | | 4 | 3.202 | 2.000 | | 5 | 3.234 | 2.000 | | 6 | 3.311 | 2.000 | | 7 | 3.341 | 2.000 | | 8 | 10.704 | 0.000 | | 9 | 14.940 | 0.000 | | 10 | 15.020 | 0.000 | | 11 | 15.175 | 0.000 | | 12 | 15.242 | 0.000 | | 13 | 17.196 | 0.000 | Gap: 0.607 eV Transition (v -> c): (s=0, k=57, n=7, [0.35, 0.35, 0.08]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) No difference between direct/indirect transitions Stress tensor # eV/Ang^3 | x | y | z | |-----------|-----------|----------| | -0.008245 | -0.000000 | 0.000000 | | -0.000000 | -0.008245 | 0.000000 | | 0.000000 | 0.000000 | 0.002732 | Stress computation time: 1.204 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.409968 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.409968 | 3.217068 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.221068 | 0.704984 | 3.217068 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.442137 | 0.000000 | 0.000000 | 2.442137 | 90.000000 | | yes | -1.221068 | 2.114952 | 0.000000 | 2.442137 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.434136 | 6.434136 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 863 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_377_920 bytes (17_377_920 per core) Projectors: 22_343_040 bytes (22_343_040 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.351 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:20:43 | -40.479666 | -1.74 | | |iter: 2| 10:20:44 | -40.476392 | -4.50 | -1.90 | |iter: 3| 10:20:46 | -40.465111 | -3.11 | -1.96 | |iter: 4| 10:20:48 | -40.465077 | -5.54 | -2.88 | |iter: 5| 10:20:49 | -40.465022c| -5.40 | -2.93 | |iter: 6| 10:20:51 | -40.465010c| -6.35 | -3.44 | |iter: 7| 10:20:53 | -40.465008c| -6.35 | -3.73 | |iter: 8| 10:20:54 | -40.465008c| -7.73c| -4.21c| Converged in 8 steps SCF loop duration: 13.015 s (1.627 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 41.567605 Coulomb: -40.987971 Zero: 0.053721 External: 0.000000 Xc: -41.097668 Entropy: -0.001390 Spinorbit: 0.000000 ---------------------------- Free energy: -40.465704 Extrapolated: -40.465008 dipole moment: (-3.340528, -3.639870, -25.412906) # |e|*Ang Fermi level: 6.543 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.115 | 2.000 | | 1 | -12.699 | 2.000 | | 2 | -2.322 | 2.000 | | 3 | 0.079 | 2.000 | | 4 | 3.298 | 2.000 | | 5 | 3.333 | 2.000 | | 6 | 3.406 | 2.000 | | 7 | 3.439 | 2.000 | | 8 | 10.903 | 0.000 | | 9 | 15.026 | 0.000 | | 10 | 15.112 | 0.000 | | 11 | 15.261 | 0.000 | | 12 | 15.333 | 0.000 | | 13 | 17.542 | 0.000 | Gap: 0.599 eV Transition (v -> c): (s=0, k=58, n=7, [0.35, 0.35, 0.25]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) Direct/indirect transitions are different Direct gap: 0.604 eV Transition at: (s=0, k=57, n=7, [0.35, 0.35, 0.08]) Stress tensor # eV/Ang^3 | x | y | z | |-----------|-----------|----------| | -0.004876 | 0.000000 | 0.000000 | | 0.000000 | -0.004876 | 0.000000 | | 0.000000 | 0.000000 | 0.000217 | Stress computation time: 1.201 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.410623 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.410623 | 3.214003 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.221635 | 0.705312 | 3.214003 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.443271 | 0.000000 | 0.000000 | 2.443271 | 90.000000 | | yes | -1.221635 | 2.115935 | 0.000000 | 2.443271 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.428006 | 6.428006 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 864 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_377_920 bytes (17_377_920 per core) Projectors: 22_343_040 bytes (22_343_040 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.353 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:20:57 | -40.465339 | -3.58 | | |iter: 2| 10:20:59 | -40.465300 | -6.28 | -2.79 | |iter: 3| 10:21:01 | -40.465168c| -4.99 | -2.84 | |iter: 4| 10:21:02 | -40.465167c| -7.37 | -3.59 | |iter: 5| 10:21:04 | -40.465167c| -7.04 | -3.61 | |iter: 6| 10:21:05 | -40.465167c| -7.67c| -4.40c| Converged in 6 steps SCF loop duration: 9.075 s (1.513 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 41.283066 Coulomb: -40.750091 Zero: 0.039462 External: 0.000000 Xc: -41.036906 Entropy: -0.001397 Spinorbit: 0.000000 ---------------------------- Free energy: -40.465866 Extrapolated: -40.465167 dipole moment: (-3.341445, -3.641983, -25.388961) # |e|*Ang Fermi level: 6.542 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.106 | 2.000 | | 1 | -12.686 | 2.000 | | 2 | -2.318 | 2.000 | | 3 | 0.095 | 2.000 | | 4 | 3.297 | 2.000 | | 5 | 3.332 | 2.000 | | 6 | 3.405 | 2.000 | | 7 | 3.438 | 2.000 | | 8 | 10.920 | 0.000 | | 9 | 15.016 | 0.000 | | 10 | 15.103 | 0.000 | | 11 | 15.251 | 0.000 | | 12 | 15.323 | 0.000 | | 13 | 17.571 | 0.000 | Gap: 0.598 eV Transition (v -> c): (s=0, k=58, n=7, [0.35, 0.35, 0.25]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) Direct/indirect transitions are different Direct gap: 0.603 eV Transition at: (s=0, k=57, n=7, [0.35, 0.35, 0.08]) Stress tensor # eV/Ang^3 | x | y | z | |-----------|-----------|----------| | -0.001055 | 0.000000 | 0.000000 | | 0.000000 | -0.001055 | 0.000000 | | 0.000000 | 0.000000 | 0.000037 | Stress computation time: 1.199 # s Interpolating wave functions to new cell Atoms # Å, Bohr magnetons | | symbol | x | y | z | initial magnetic moments | |---|--------|----------|----------|----------|-----------------------------| | 0 | C | 0.000000 | 0.000000 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 1 | C | 0.000000 | 1.410803 | 0.000000 | ( 0.0000, 0.0000, 0.0000) | | 2 | C | 0.000000 | 1.410803 | 3.213311 | ( 0.0000, 0.0000, 0.0000) | | 3 | C | 1.221791 | 0.705402 | 3.213311 | ( 0.0000, 0.0000, 0.0000) | Unit cell # Å | periodic | x | y | z | lengths | angles | |----------|-----------|----------|----------|----------|------------| | yes | 2.443583 | 0.000000 | 0.000000 | 2.443583 | 90.000000 | | yes | -1.221791 | 2.116205 | 0.000000 | 2.443583 | 90.000000 | | yes | 0.000000 | 0.000000 | 6.426622 | 6.426622 | 120.000000 | Number of symmetries: 12 Symmetry operations # r_c * U_cc + t_c -> r_c | | kind | matrix | |----|------|------------------------------| | 0 | σ | 1, 1, 0, 0,-1, 0, 0, 0, 1 | | 1 | C2 | 1, 1, 0, 0,-1, 0, 0, 0,-1 | | 2 | E | 1, 0, 0, 0, 1, 0, 0, 0, 1 | | 3 | σ | 1, 0, 0, 0, 1, 0, 0, 0,-1 | | 4 | C3 | 0, 1, 0, -1,-1, 0, 0, 0, 1 | | 5 | S3 | 0, 1, 0, -1,-1, 0, 0, 0,-1 | | 6 | σ | 0,-1, 0, -1, 0, 0, 0, 0, 1 | | 7 | C2 | 0,-1, 0, -1, 0, 0, 0, 0,-1 | | 8 | σ | -1, 0, 0, 1, 1, 0, 0, 0, 1 | | 9 | C2 | -1, 0, 0, 1, 1, 0, 0, 0,-1 | | 10 | C3 | -1,-1, 0, 1, 0, 0, 0, 0, 1 | | 11 | S3 | -1,-1, 0, 1, 0, 0, 0, 0,-1 | BZ-sampling: Number of BZ points: 600 Number of IBZ points: 90 Your k-points are not as symmetric as your crystal! Monkhorst-Pack size: [10, 10, 6] Monkhorst-Pack shift: [0, 0, 0] K-points # in reciprocal-cell coordinates | | coordinates | weight | |-----|--------------------------------------------|------------| | 0 | ( 0.05000000, -0.05000000, 0.08333333) | 0.00666667 | | 1 | ( 0.05000000, -0.05000000, 0.25000000) | 0.00666667 | | 2 | ( 0.05000000, -0.05000000, 0.41666667) | 0.00666667 | | 3 | ( 0.05000000, 0.05000000, 0.08333333) | 0.00666667 | | 4 | ( 0.05000000, 0.05000000, 0.25000000) | 0.00666667 | | 5 | ( 0.05000000, 0.05000000, 0.41666667) | 0.00666667 | | 6 | ( 0.15000000, -0.15000000, 0.08333333) | 0.00666667 | | 7 | ( 0.15000000, -0.15000000, 0.25000000) | 0.00666667 | | 8 | ( 0.15000000, -0.15000000, 0.41666667) | 0.00666667 | | 9 | ( 0.15000000, -0.05000000, 0.08333333) | 0.01333333 | | ... | | | | 89 | ( 0.45000000, 0.45000000, 0.41666667) | 0.00666667 | Plane wave coefficients: 864 Cutoff: 500.0 eV Spin-components: 1 (collinear spins) Bands: 14 Projectors: 20 Spin-degeneracy: 2 Datatype: complex128 Memory: Storage: CPU Wave functions: 17_377_920 bytes (17_377_920 per core) Projectors: 22_343_040 bytes (22_343_040 per core) Parallelization: kpt: 1 domain: 1 band: 1 Density: Valence electrons: 16.0 Components: 1 Grid points: [14 14 35] Charge: 0.0 # |e| Potential: Grid points: [14 14 35] species: C: name: Carbon id: d60576a1f549371a163e72552ca58787 Z: 6.0 valence: 4 core: 2 charge: 0.0 # [|e|] file: /home/jensj/gpaw-setups-24.1.0/C.LDA.gz compensation charges: type: gauss rc: 0.20 # [Å] lmax: 2 cutoffs: filter: 1.14 # [Å] core: 1.14 # [Å] projectors | kind | occ | energy [eV] | rcut [Å] | |------|--------|-------------|----------| | 2s | 2.000 | -13.639 | 0.635 | | 2p | 2.000 | -5.414 | 0.635 | | s | | 13.573 | 0.635 | | p | | 21.797 | 0.635 | | d | | 0.000 | 0.635 | Using partial waves for C as LCAO basis Reference energy: -4075.210151 # eV eigensolver: PPCG Converge bands: occupied niter=2 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.08 old densities: 16 Damping of long wavelength oscillations: 70 occupation numbers: Fermi-Dirac: width: 0.1000 # eV xc functional: name: None Initialization done in: 0.353 s convergence criteria: - Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron - Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron - Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron maximum number of iterations: 333 SCF iterations |iter | time | energy | eigst | dens | |---------|----------|-------------|-------|-------| |iter: 1| 10:21:08 | -40.465157 | -4.80 | | |iter: 2| 10:21:10 | -40.465160 | -7.48c| -3.14 | |iter: 3| 10:21:11 | -40.465178c| -6.27 | -3.18 | |iter: 4| 10:21:13 | -40.465178c| -8.47c| -3.82 | |iter: 5| 10:21:14 | -40.465180c| -7.96c| -3.84 | |iter: 6| 10:21:15 | -40.465180c| -8.94c| -4.60c| Converged in 6 steps SCF loop duration: 8.773 s (1.462 s/step) Energy contributions relative to reference atoms: (reference = -4075.210151) Energy contributions: Kinetic: 41.209059 Coulomb: -40.691670 Zero: 0.039025 External: 0.000000 Xc: -41.020894 Entropy: -0.001399 Spinorbit: 0.000000 ---------------------------- Free energy: -40.465879 Extrapolated: -40.465180 dipole moment: (-3.341700, -3.642570, -25.383607) # |e|*Ang Fermi level: 6.542 Eigenvalues # (at kpt = [0.050, -0.050, 0.083]) | band index | eig [eV] | occ [0-2] | |------------|---------------|-----------| | 0 | -13.103 | 2.000 | | 1 | -12.683 | 2.000 | | 2 | -2.317 | 2.000 | | 3 | 0.099 | 2.000 | | 4 | 3.296 | 2.000 | | 5 | 3.332 | 2.000 | | 6 | 3.405 | 2.000 | | 7 | 3.438 | 2.000 | | 8 | 10.924 | 0.000 | | 9 | 15.013 | 0.000 | | 10 | 15.100 | 0.000 | | 11 | 15.248 | 0.000 | | 12 | 15.321 | 0.000 | | 13 | 17.577 | 0.000 | Gap: 0.597 eV Transition (v -> c): (s=0, k=58, n=7, [0.35, 0.35, 0.25]) -> (s=0, k=57, n=8, [0.35, 0.35, 0.08]) Direct/indirect transitions are different Direct gap: 0.602 eV Transition at: (s=0, k=57, n=7, [0.35, 0.35, 0.08]) Stress tensor # eV/Ang^3 | x | y | z | |----------|-----------|-----------| | 0.000054 | -0.000000 | 0.000000 | | 0.000000 | 0.000054 | 0.000000 | | 0.000000 | 0.000000 | -0.000009 | Stress computation time: 1.189 # s timing: # [seconds] Total: 123.650 # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Init: 9.322 # ━━━━ SCF: 102.015 # ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Stress: 9.686 # ━━━━╸ Morph: 2.512 # ━