___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.6.1b1 |___|_| User: askhl@noether Date: Thu Oct 28 22:00:15 2021 Arch: x86_64 Pid: 27120 Python: 3.7.3 gpaw: /home/askhl/src/gpaw/gpaw (1da81ca17d) _gpaw: /home/askhl/src/gpaw/_gpaw.cpython-37m-x86_64-linux-gnu.so (ca2206ebee) ase: /home/askhl/src/ase/ase (version 3.23.0b1-8a2d0ecd31) numpy: /home/askhl/.local/lib/python3.7/site-packages/numpy (version 1.19.1) scipy: /home/askhl/.local/lib/python3.7/site-packages/scipy (version 1.5.2) libxc: 4.2.3 units: Angstrom and eV cores: 6 OpenMP: False OMP_NUM_THREADS: 1 Input parameters: kpts: {density: 2.0} mode: pw nbands: 130% System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Cu-setup: name: Copper id: 0f0e166f2a1531348bd10bcfa07bef11 Z: 29.0 valence: 11 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Cu.LDA.gz compensation charges: gauss, rc=0.33, lmax=2 cutoffs: 2.06(filt), 2.43(core), valence states: energy radius 4s(1.00) -4.857 1.164 4p(0.00) -0.783 1.164 3d(10.00) -5.324 1.058 *s 22.354 1.164 *p 26.429 1.164 *d 21.887 1.058 Using partial waves for Cu as LCAO basis Fe-setup: name: Iron id: f2f69ec1ec8113f5f2b13e9fc929b23f Z: 26.0 valence: 8 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Fe.LDA.gz compensation charges: gauss, rc=0.33, lmax=2 cutoffs: 2.06(filt), 2.67(core), valence states: energy radius 4s(2.00) -5.481 1.164 4p(0.00) -1.431 1.058 3d(6.00) -7.753 1.058 *s 21.730 1.164 *p 25.780 1.058 *d 19.459 1.058 Using partial waves for Fe as LCAO basis S-setup: name: Sulfur id: a5eb49d7597a2879c13719b04c71318f Z: 16.0 valence: 6 core: 10 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/S.LDA.gz compensation charges: gauss, rc=0.24, lmax=2 cutoffs: 1.77(filt), 1.66(core), valence states: energy radius 3s(2.00) -17.278 0.974 3p(4.00) -7.106 0.979 *s 9.933 0.974 *p 20.105 0.979 *d 0.000 0.900 Using partial waves for S as LCAO basis Reference energy: -1210447.041526 Spin-polarized calculation. Magnetic moment: 1.153098 Convergence criteria: Maximum [total energy] change in last 3 cyles: 0.0005 eV / 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 scf [iter]ations: 333 (Square brackets indicate name in SCF output, whereas a 'c' in the SCF output indicates the quantity has converged.) Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 12 k-points: 3 x 2 x 2 Monkhorst-Pack grid 6 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 -0.25000000 2/12 1: 0.00000000 0.25000000 0.25000000 2/12 2: 0.33333333 -0.25000000 -0.25000000 2/12 3: 0.33333333 -0.25000000 0.25000000 2/12 4: 0.33333333 0.25000000 -0.25000000 2/12 5: 0.33333333 0.25000000 0.25000000 2/12 Wave functions: Plane wave expansion Cutoff energy: 340.000 eV Number of coefficients (min, max): 9595, 9644 Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000) Using FFTW library ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Occupation numbers: Fermi-Dirac: width=0.1000 eV Eigensolver Davidson(niter=2) Densities: Coarse grid: 24*48*48 grid Fine grid: 48*96*96 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 48*96*96 grid Using the LDA Exchange-Correlation functional External potential: NoExternalPotential Memory estimate: Process memory now: 112.73 MiB Calculator: 164.85 MiB Density: 36.04 MiB Arrays: 14.77 MiB Localized functions: 15.37 MiB Mixer: 5.91 MiB Hamiltonian: 11.38 MiB Arrays: 10.97 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.42 MiB Wavefunctions: 117.42 MiB Arrays psit_nG: 66.81 MiB Eigensolver: 42.01 MiB Projections: 4.43 MiB Projectors: 1.91 MiB PW-descriptor: 2.26 MiB Total number of cores used: 6 Parallelization over k-points: 6 Number of atoms: 40 Number of atomic orbitals: 280 Number of bands in calculation: 227 Number of valence electrons: 348 Bands to converge: occupied ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 227 bands from LCAO basis set .-------------. /| | / | | / | Cu Fe | / |Fe Cu | / S | | / Fe Cu Cu Cu | * | S | | |Cu Cu Cu | | S | S | | CS | | S |Cu Fe Cu | | S | S | | Cu Cu Cu | S .--S----------. | Cu/ Cu / | S / S / | S Cu Cu / | /Cu S Cu / | / S / |/ / S-------------* Positions: 0 Cu 1.382100 1.382100 1.382100 ( 0.0000, 0.0000, 0.0000) 1 Cu 1.382100 6.910500 4.146300 ( 0.0000, 0.0000, 0.8415) 2 Cu 4.146300 6.910500 4.146300 ( 0.0000, 0.0000, 0.9093) 3 Cu 4.146300 6.910500 1.382100 ( 0.0000, 0.0000, 0.1411) 4 Cu 1.382100 6.910500 6.910500 ( 0.0000, 0.0000, -0.7568) 5 Cu 4.146300 6.910500 6.910500 ( 0.0000, 0.0000, -0.9589) 6 Cu 4.146300 4.146300 9.674700 ( 0.0000, 0.0000, -0.2794) 7 Cu 4.146300 6.910500 9.674700 ( 0.0000, 0.0000, 0.6570) 8 Cu 1.382100 4.146300 6.910500 ( 0.0000, 0.0000, 0.9894) 9 Cu 1.382100 9.674700 6.910500 ( 0.0000, 0.0000, 0.4121) 10 Cu 4.146300 9.674700 6.910500 ( 0.0000, 0.0000, -0.5440) 11 Cu 4.146300 1.382100 9.674700 ( 0.0000, 0.0000, -1.0000) 12 Cu 1.382100 9.674700 9.674700 ( 0.0000, 0.0000, -0.5366) 13 Cu 4.146300 1.382100 1.382100 ( 0.0000, 0.0000, 0.4202) 14 Cu 1.382100 1.382100 4.146300 ( 0.0000, 0.0000, 0.9906) 15 Cu 1.382100 4.146300 1.382100 ( 0.0000, 0.0000, 0.6503) 16 Cu 4.146300 4.146300 4.146300 ( 0.0000, 0.0000, -0.2879) 17 Cu 4.146300 4.146300 1.382100 ( 0.0000, 0.0000, -0.9614) 18 Cu 1.382100 4.146300 4.146300 ( 0.0000, 0.0000, -0.7510) 19 Cu 4.146300 9.674700 1.382100 ( 0.0000, 0.0000, 0.1499) 20 Fe 1.382100 4.146300 9.674700 ( 0.0000, 0.0000, 0.9129) 21 Fe 4.146300 9.674700 9.674700 ( 0.0000, 0.0000, 0.8367) 22 Fe 1.382100 6.910500 9.674700 ( 0.0000, 0.0000, -0.0089) 23 Fe 4.146300 1.382100 6.910500 ( 0.0000, 0.0000, -0.8462) 24 S 0.000000 5.528400 5.528400 ( 0.0000, 0.0000, -0.9056) 25 S 2.764200 5.528400 2.764200 ( 0.0000, 0.0000, -0.1324) 26 S 0.000000 8.292600 2.764200 ( 0.0000, 0.0000, 0.7626) 27 S 2.764200 8.292600 0.000000 ( 0.0000, 0.0000, 0.9564) 28 S 0.000000 5.528400 0.000000 ( 0.0000, 0.0000, 0.2709) 29 S 2.764200 8.292600 5.528400 ( 0.0000, 0.0000, -0.6636) 30 S 2.764200 0.000000 8.292600 ( 0.0000, 0.0000, -0.9880) 31 S 2.764200 5.528400 8.292600 ( 0.0000, 0.0000, -0.4040) 32 S 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.5514) 33 S 0.000000 8.292600 8.292600 ( 0.0000, 0.0000, 0.9999) 34 S 0.000000 2.764200 8.292600 ( 0.0000, 0.0000, 0.5291) 35 S 2.764200 2.764200 5.528400 ( 0.0000, 0.0000, -0.4282) 36 S 0.000000 0.000000 5.528400 ( 0.0000, 0.0000, -0.9918) 37 S 2.764200 2.764200 0.000000 ( 0.0000, 0.0000, -0.6435) 38 S 0.000000 2.764200 2.764200 ( 0.0000, 0.0000, 0.2964) 39 S 2.764200 0.000000 2.764200 ( 0.0000, 0.0000, 0.9638) Unit cell: periodic x y z points spacing 1. axis: yes 5.528400 0.000000 0.000000 24 0.2304 2. axis: yes 0.000000 11.056800 0.000000 48 0.2304 3. axis: yes 0.000000 0.000000 11.056800 48 0.2304 Lengths: 5.528400 11.056800 11.056800 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.2304 iter time total log10-change: magmom energy eigst dens 1 22:01:02 -247.982976 +1.1530 2 22:01:15 -215.745035 -0.33 -1.27 +0.5728 3 22:01:29 -209.648509 -1.37 -1.32 +0.3917 4 22:01:42 -209.154314 -1.61 -1.39 +0.3617 5 22:01:55 -205.744293 -1.44 -1.41 +0.0704 6 22:02:09 -204.051249 -2.01 -1.51 -0.8310 7 22:02:23 -207.107001 -1.71 -1.56 -0.6603 8 22:02:37 -204.181801 -1.99 -1.59 -0.3018 9 22:02:50 -204.538455 -2.26 -1.69 -0.1358 10 22:03:04 -204.723472 -2.49 -1.73 +0.1125 11 22:03:18 -205.059308 -2.63 -1.84 +0.2525 12 22:03:32 -204.591711 -2.97 -2.04 +0.2546 13 22:03:47 -204.661279 -2.15 -2.09 +0.4042 14 22:04:00 -204.202758 -3.13 -2.20 +0.3230 15 22:04:15 -204.265887 -3.09 -2.39 +0.0085 16 22:04:29 -204.471244 -3.49 -2.45 +0.1290 17 22:04:42 -204.476623 -3.05 -2.40 +0.1995 18 22:04:56 -204.503132c -3.56 -2.59 +0.2850 19 22:05:10 -204.502247c -3.78 -2.62 +0.3238 20 22:05:24 -204.525340c -4.64 -2.64 +0.2689 21 22:05:39 -204.482538c -4.39 -2.61 +0.3177 22 22:05:52 -204.483987c -4.48 -2.67 +0.1823 23 22:06:06 -204.497159c -4.53 -2.63 +0.1384 24 22:06:19 -204.476643c -4.46 -2.63 +0.1179 25 22:06:34 -204.460317c -5.01 -2.64 +0.1247 26 22:06:47 -204.464324c -4.64 -2.72 +0.1443 27 22:07:00 -204.445911c -4.15 -2.81 +0.1319 28 22:07:15 -204.459728c -4.11 -2.98 +0.1222 29 22:07:28 -204.447667c -4.27 -2.89 +0.0460 30 22:07:41 -204.446208c -4.72 -3.08 -0.0037 31 22:07:55 -204.448870c -5.16 -3.21 +0.0314 32 22:08:09 -204.445804c -5.69 -3.24 +0.0549 33 22:08:24 -204.451424c -5.25 -3.30 +0.0920 34 22:08:36 -204.450144c -5.49 -3.37 +0.1210 35 22:08:50 -204.449389c -5.58 -3.50 +0.1319 36 22:09:05 -204.446969c -5.81 -3.68 +0.1294 37 22:09:18 -204.447399c -6.28 -3.73 +0.1269 38 22:09:32 -204.447409c -6.31 -3.83 +0.1127 39 22:09:46 -204.447634c -6.51 -3.86 +0.1268 40 22:09:59 -204.447286c -6.57 -3.87 +0.1305 41 22:10:14 -204.447437c -6.73 -3.96 +0.1318 42 22:10:27 -204.447056c -6.62 -4.05c +0.1331 43 22:10:41 -204.447367c -6.82 -4.14c +0.1324 44 22:10:55 -204.447096c -7.12 -4.24c +0.1352 45 22:11:08 -204.447048c -7.37 -4.32c +0.1383 46 22:11:21 -204.447073c -7.59c -4.35c +0.1414 Converged after 46 iterations. Dipole moment: (1.081768, -0.157012, 2.382922) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.141415) Local magnetic moments: 0 Cu ( 0.000000, 0.000000, 0.058396) 1 Cu ( 0.000000, 0.000000, -0.002820) 2 Cu ( 0.000000, 0.000000, 0.003107) 3 Cu ( 0.000000, 0.000000, 0.002553) 4 Cu ( 0.000000, 0.000000, 0.006743) 5 Cu ( 0.000000, 0.000000, 0.006433) 6 Cu ( 0.000000, 0.000000, 0.045238) 7 Cu ( 0.000000, 0.000000, -0.006027) 8 Cu ( 0.000000, 0.000000, 0.000011) 9 Cu ( 0.000000, 0.000000, -0.014815) 10 Cu ( 0.000000, 0.000000, -0.026686) 11 Cu ( 0.000000, 0.000000, 0.047916) 12 Cu ( 0.000000, 0.000000, 0.028392) 13 Cu ( 0.000000, 0.000000, 0.060178) 14 Cu ( 0.000000, 0.000000, -0.038134) 15 Cu ( 0.000000, 0.000000, 0.027067) 16 Cu ( 0.000000, 0.000000, -0.008969) 17 Cu ( 0.000000, 0.000000, 0.008191) 18 Cu ( 0.000000, 0.000000, -0.017858) 19 Cu ( 0.000000, 0.000000, 0.038450) 20 Fe ( 0.000000, 0.000000, 2.763143) 21 Fe ( 0.000000, 0.000000, 2.811109) 22 Fe ( 0.000000, 0.000000, -2.623456) 23 Fe ( 0.000000, 0.000000, -3.073644) 24 S ( 0.000000, 0.000000, 0.000639) 25 S ( 0.000000, 0.000000, -0.000638) 26 S ( 0.000000, 0.000000, 0.004829) 27 S ( 0.000000, 0.000000, 0.003437) 28 S ( 0.000000, 0.000000, 0.005325) 29 S ( 0.000000, 0.000000, 0.003945) 30 S ( 0.000000, 0.000000, 0.016411) 31 S ( 0.000000, 0.000000, 0.003435) 32 S ( 0.000000, 0.000000, 0.087041) 33 S ( 0.000000, 0.000000, 0.001485) 34 S ( 0.000000, 0.000000, 0.022447) 35 S ( 0.000000, 0.000000, -0.056054) 36 S ( 0.000000, 0.000000, -0.095275) 37 S ( 0.000000, 0.000000, 0.057889) 38 S ( 0.000000, 0.000000, 0.004828) 39 S ( 0.000000, 0.000000, 0.021998) Energy contributions relative to reference atoms: (reference = -1210447.041526) Kinetic: -57.871520 Potential: +17.414636 External: +0.000000 XC: -169.945546 Entropy (-ST): -0.662811 Local: +6.286763 -------------------------- Free energy: -204.778478 Extrapolated: -204.447073 Spin contamination: 6.715674 electrons Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 172 5.35732 0.82066 5.35651 0.82184 0 173 5.37621 0.79115 5.40799 0.73383 0 174 5.57813 0.33463 5.54083 0.42207 0 175 5.61035 0.26708 5.66978 0.16746 1 172 5.33658 0.84918 5.36118 0.81491 1 173 5.39922 0.75059 5.41675 0.71638 1 174 5.57043 0.35199 5.53543 0.43530 1 175 5.60051 0.28679 5.65537 0.18852 Fermi level: 5.50940 Gap: 0.032 eV Transition (v -> c): (s=1, k=5, n=173, [0.33, 0.25, 0.25]) -> (s=1, k=1, n=174, [0.00, 0.25, 0.25]) Timing: incl. excl. ----------------------------------------------------------- Hamiltonian: 1.006 0.003 0.0% | Atomic: 0.530 0.372 0.1% | XC Correction: 0.157 0.157 0.0% | Calculate atomic Hamiltonians: 0.294 0.294 0.0% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.005 0.005 0.0% | XC 3D grid: 0.174 0.174 0.0% | LCAO initialization: 32.064 0.229 0.0% | LCAO eigensolver: 3.785 0.001 0.0% | Calculate projections: 0.023 0.023 0.0% | DenseAtomicCorrection: 0.026 0.026 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.063 0.063 0.0% | Potential matrix: 3.619 3.619 0.5% | Sum over cells: 0.053 0.053 0.0% | LCAO to grid: 26.972 26.972 4.0% |-| Set positions (LCAO WFS): 1.079 0.240 0.0% | Basic WFS set positions: 0.001 0.001 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.471 0.471 0.1% | ST tci: 0.292 0.292 0.0% | mktci: 0.075 0.075 0.0% | PWDescriptor: 0.316 0.316 0.0% | SCF-cycle: 629.300 61.023 9.1% |---| Davidson: 483.647 141.366 21.1% |-------| Apply H: 34.116 32.553 4.9% |-| HMM T: 1.562 1.562 0.2% | Subspace diag: 72.165 0.014 0.0% | calc_h_matrix: 47.434 14.764 2.2% || Apply H: 32.670 31.086 4.6% |-| HMM T: 1.584 1.584 0.2% | diagonalize: 1.587 1.587 0.2% | rotate_psi: 23.130 23.130 3.5% || calc. matrices: 155.641 89.592 13.4% |----| Apply H: 66.049 63.169 9.4% |---| HMM T: 2.880 2.880 0.4% | diagonalize: 34.538 34.538 5.2% |-| rotate_psi: 45.821 45.821 6.8% |--| Density: 42.168 0.001 0.0% | Atomic density matrices: 0.601 0.601 0.1% | Mix: 22.562 22.562 3.4% || Multipole moments: 0.033 0.033 0.0% | Pseudo density: 18.971 18.970 2.8% || Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 41.403 0.095 0.0% | Atomic: 18.287 10.340 1.5% || XC Correction: 7.947 7.947 1.2% | Calculate atomic Hamiltonians: 14.470 14.470 2.2% || Communicate: 0.016 0.016 0.0% | Poisson: 0.127 0.127 0.0% | XC 3D grid: 8.407 8.407 1.3% || Orthonormalize: 1.059 0.000 0.0% | calc_s_matrix: 0.165 0.165 0.0% | inverse-cholesky: 0.010 0.010 0.0% | projections: 0.646 0.646 0.1% | rotate_psi_s: 0.239 0.239 0.0% | Set symmetry: 0.001 0.001 0.0% | Other: 6.643 6.643 1.0% | ----------------------------------------------------------- Total: 669.330 100.0% Memory usage: 735.96 MiB Date: Thu Oct 28 22:11:25 2021