___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 21.1.1b1 |___|_| User: askhl@noether Date: Wed Apr 7 17:04:59 2021 Arch: x86_64 Pid: 10533 Python: 3.7.3 gpaw: /home/askhl/src/gpaw/gpaw (e6f0d78a31) _gpaw: /home/askhl/src/gpaw/_gpaw.cpython-37m-x86_64-linux-gnu.so (e6f0d78a31) ase: /home/askhl/src/ase/ase (version 3.22.0b1-5cd85a7785) 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: basis: dzp convergence: {bands: -10, density: 0.0001, eigenstates: 4e-08, energy: 0.0005} kpts: {gamma: True, size: [9, 9, 1]} mode: {ecut: 400.0, name: pw} nbands: -20 occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: xy} symmetry: off xc: PBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... Fe-setup: name: Iron id: 37abbd8d6c3c35915a9b583b742da910 Z: 26.0 valence: 8 core: 18 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/Fe.PBE.gz compensation charges: gauss, rc=0.33, lmax=2 cutoffs: 2.06(filt), 2.67(core), valence states: energy radius 4s(2.00) -5.291 1.164 4p(0.00) -1.326 1.058 3d(6.00) -7.505 1.058 *s 21.920 1.164 *p 25.885 1.058 *d 19.706 1.058 LCAO basis set for Fe: Name: dzp File: /home/askhl/install/gpaw-setups-0.9.20000/Fe.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 15 l=0, rc=8.9688 Bohr: 4s-sz confined orbital l=2, rc=5.1719 Bohr: 3d-sz confined orbital l=0, rc=5.3281 Bohr: 4s-dz split-valence wave l=2, rc=3.0938 Bohr: 3d-dz split-valence wave l=1, rc=8.9688 Bohr: p-type Gaussian polarization I-setup: name: Iodine id: 91405a398e4dfe788ff04f57531604ec Z: 53.0 valence: 7 core: 46 charge: 0.0 file: /home/askhl/install/gpaw-setups-0.9.20000/I.PBE.gz compensation charges: gauss, rc=0.37, lmax=2 cutoffs: 2.06(filt), 2.90(core), valence states: energy radius 5s(2.00) -17.382 1.164 5p(5.00) -7.088 1.164 *s 9.829 1.164 *p 20.123 1.164 *d 0.000 1.164 LCAO basis set for I: Name: dzp File: /home/askhl/install/gpaw-setups-0.9.20000/I.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.8750 Bohr: 5s-sz confined orbital l=1, rc=7.5156 Bohr: 5p-sz confined orbital l=0, rc=3.3125 Bohr: 5s-dz split-valence wave l=1, rc=4.3750 Bohr: 5p-dz split-valence wave l=2, rc=7.5156 Bohr: d-type Gaussian polarization Reference energy: -421701.045933 Spin-polarized calculation. Magnetic moment: 3.000000 Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 333 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 81 k-points: 9 x 9 x 1 Monkhorst-Pack grid 81 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: -0.44444444 -0.44444444 0.00000000 1/81 1: -0.44444444 -0.33333333 0.00000000 1/81 2: -0.44444444 -0.22222222 0.00000000 1/81 3: -0.44444444 -0.11111111 0.00000000 1/81 4: -0.44444444 0.00000000 0.00000000 1/81 5: -0.44444444 0.11111111 0.00000000 1/81 6: -0.44444444 0.22222222 0.00000000 1/81 7: -0.44444444 0.33333333 0.00000000 1/81 8: -0.44444444 0.44444444 0.00000000 1/81 9: -0.33333333 -0.44444444 0.00000000 1/81 ... 80: 0.44444444 0.44444444 0.00000000 1/81 Wave functions: Plane wave expansion Cutoff energy: 400.000 eV Number of coefficients (min, max): 4272, 4367 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 Fermi-Dirac: width=0.0500 eV Eigensolver Davidson(niter=2) Densities: Coarse grid: 18*18*90 grid Fine grid: 36*36*180 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 36*36*180 grid Using the PBE Exchange-Correlation functional XC parameters: PBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 137.80 MiB Calculator: 91.69 MiB Density: 16.63 MiB Arrays: 7.79 MiB Localized functions: 5.72 MiB Mixer: 3.11 MiB Hamiltonian: 5.92 MiB Arrays: 5.78 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.14 MiB Wavefunctions: 69.14 MiB Arrays psit_nG: 55.44 MiB Eigensolver: 2.62 MiB Projections: 0.56 MiB Projectors: 8.54 MiB PW-descriptor: 1.98 MiB Total number of cores used: 6 Parallelization over k-points: 6 Number of atoms: 3 Number of atomic orbitals: 41 Number of bands in calculation: 32 Number of valence electrons: 22 Bands to converge: 22 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 32 bands from LCAO basis set I Fe I Positions: 0 Fe -0.000000 -0.000000 9.151029 ( 0.0000, 0.0000, 1.0000) 1 I 1.936117 1.117818 10.924178 ( 0.0000, 0.0000, 1.0000) 2 I 1.936117 1.117818 7.377879 ( 0.0000, 0.0000, 1.0000) Unit cell: periodic x y z points spacing 1. axis: yes 3.872234 -0.000000 0.000000 18 0.1863 2. axis: yes -1.936117 3.353453 0.000000 18 0.1863 3. axis: no -0.000000 0.000000 18.302057 90 0.2034 Lengths: 3.872234 3.872234 18.302057 Angles: 90.000000 90.000000 120.000000 Effective grid spacing dv^(1/3) = 0.2012 log10-error: total iterations: time wfs density energy poisson magmom iter: 1 17:05:26 +1.21 -13.857612 +2.9929 iter: 2 17:05:36 +0.31 -0.81 -10.563821 +1.6050 iter: 3 17:05:47 -0.10 -1.21 -10.771335 +1.5825 iter: 4 17:05:57 -1.11 -1.39 -10.792233 +1.6732 iter: 5 17:06:08 -1.45 -1.44 -11.378391 +2.3950 iter: 6 17:06:18 -1.37 -1.68 -12.017598 +4.1031 iter: 7 17:06:28 -2.76 -1.50 -12.024559 +3.8336 iter: 8 17:06:38 -2.32 -1.50 -11.940207 +3.8889 iter: 9 17:06:48 -1.87 -1.63 -11.912717 +3.9652 iter: 10 17:06:59 -1.96 -1.90 -12.011476 +3.9642 iter: 11 17:07:08 -2.90 -1.67 -11.972458 +3.9886 iter: 12 17:07:18 -2.70 -1.82 -11.962296 +4.0009 iter: 13 17:07:28 -3.41 -1.91 -11.965747 +4.0017 iter: 14 17:07:38 -2.60 -1.90 -11.957319 +4.0006 iter: 15 17:07:47 -3.10 -1.97 -12.002113 +4.0005 iter: 16 17:07:57 -2.71 -1.80 -11.926825 +4.0001 iter: 17 17:08:07 -2.66 -1.97 -11.981632 +4.0001 iter: 18 17:08:16 -2.40 -1.83 -11.900461 +4.0001 iter: 19 17:08:26 -3.25 -1.99 -11.896745 +4.0001 iter: 20 17:08:36 -3.50 -2.03 -11.896975 +4.0000 iter: 21 17:08:45 -3.47 -2.15 -11.892234 +4.0000 iter: 22 17:08:55 -3.86 -2.28 -11.888847 +4.0000 iter: 23 17:09:05 -3.94 -2.37 -11.887116 +4.0000 iter: 24 17:09:14 -4.02 -2.49 -11.887922 +4.0000 iter: 25 17:09:24 -4.51 -2.67 -11.889508 +4.0000 iter: 26 17:09:33 -3.74 -2.72 -11.891603 +4.0000 iter: 27 17:09:43 -4.96 -3.09 -11.891768 +4.0000 iter: 28 17:09:53 -4.92 -3.07 -11.891932 +4.0000 iter: 29 17:10:02 -4.95 -3.04 -11.892210 +4.0000 iter: 30 17:10:12 -4.84 -2.94 -11.892640 +4.0000 iter: 31 17:10:21 -4.40 -2.81 -11.893453 +4.0000 iter: 32 17:10:31 -5.69 -2.63 -11.893072 +4.0000 iter: 33 17:10:40 -5.67 -2.67 -11.892484 +4.0000 iter: 34 17:10:50 -6.43 -2.71 -11.892562 +4.0000 iter: 35 17:11:00 -5.72 -2.72 -11.892450 +4.0000 iter: 36 17:11:09 -5.75 -2.77 -11.892041 +4.0000 iter: 37 17:11:19 -6.38 -2.88 -11.892127 +4.0000 iter: 38 17:11:28 -5.42 -2.87 -11.892233 +4.0000 iter: 39 17:11:38 -5.43 -2.85 -11.891565 +4.0000 iter: 40 17:11:48 -4.81 -2.97 -11.890697 +4.0000 iter: 41 17:11:57 -5.48 -3.04 -11.890795 +4.0000 iter: 42 17:12:07 -3.70 -3.06 -11.883681 +4.0000 iter: 43 17:12:17 -3.52 -2.79 -11.892287 +4.0000 iter: 44 17:12:26 -4.03 -2.94 -11.892133 +4.0000 iter: 45 17:12:36 -5.49 -3.04 -11.892237 +4.0000 iter: 46 17:12:45 -4.89 -3.07 -11.893319 +4.0000 iter: 47 17:12:55 -6.22 -2.87 -11.893130 +4.0000 iter: 48 17:13:05 -5.37 -2.89 -11.892690 +4.0000 iter: 49 17:13:14 -5.11 -2.90 -11.892021 +4.0000 iter: 50 17:13:24 -4.80 -3.03 -11.891384 +4.0000 iter: 51 17:13:33 -4.89 -3.34 -11.891183 +4.0000 iter: 52 17:13:43 -4.84 -3.44 -11.891576 +4.0000 iter: 53 17:13:52 -5.35 -3.32 -11.891558 +4.0000 iter: 54 17:14:02 -4.41 -3.47 -11.892626 +4.0000 iter: 55 17:14:12 -6.22 -2.95 -11.892253 +4.0000 iter: 56 17:14:21 -5.16 -3.02 -11.891531 +4.0000 iter: 57 17:14:31 -5.23 -3.25 -11.891296 +4.0000 iter: 58 17:14:40 -5.86 -3.54 -11.891220 +4.0000 iter: 59 17:14:50 -5.29 -3.63 -11.891612 +4.0000 iter: 60 17:15:00 -4.82 -3.49 -11.891787 +4.0000 iter: 61 17:15:09 -5.86 -3.43 -11.891714 +4.0000 iter: 62 17:15:19 -5.85 -3.54 -11.891755 +4.0000 iter: 63 17:15:28 -5.79 -3.53 -11.891876 +4.0000 iter: 64 17:15:38 -5.83 -3.27 -11.891732 +4.0000 iter: 65 17:15:48 -5.96 -3.60 -11.891690 +4.0000 iter: 66 17:15:57 -6.65 -4.11 -11.891677 +4.0000 iter: 67 17:16:07 -5.72 -3.82 -11.891742 +4.0000 iter: 68 17:16:16 -4.27 -3.77 -11.890819 +4.0000 iter: 69 17:16:26 -3.86 -3.01 -11.892097 +4.0000 iter: 70 17:16:36 -5.14 -3.02 -11.892065 +4.0000 iter: 71 17:16:45 -5.92 -2.99 -11.892054 +4.0000 iter: 72 17:16:54 -6.44 -3.00 -11.892134 +4.0000 iter: 73 17:17:04 -6.53 -2.98 -11.891991 +4.0000 iter: 74 17:17:14 -5.06 -3.02 -11.891374 +4.0000 iter: 75 17:17:23 -5.90 -3.21 -11.891349 +4.0000 iter: 76 17:17:33 -5.57 -3.19 -11.891250 +4.0000 iter: 77 17:17:42 -4.90 -3.38 -11.891076 +4.0000 iter: 78 17:17:52 -4.81 -3.23 -11.891270 +4.0000 iter: 79 17:18:01 -5.29 -3.30 -11.891489 +4.0000 iter: 80 17:18:11 -4.11 -3.85 -11.888992 +4.0000 iter: 81 17:18:21 -3.67 -2.88 -11.891704 +4.0000 iter: 82 17:18:30 -4.65 -3.61 -11.892437 +4.0000 iter: 83 17:18:40 -4.83 -3.00 -11.892783 +4.0000 iter: 84 17:18:49 -5.28 -2.82 -11.892419 +4.0000 iter: 85 17:18:59 -5.92 -2.80 -11.892052 +4.0000 iter: 86 17:19:08 -4.91 -2.87 -11.893524 +4.0000 iter: 87 17:19:18 -5.48 -2.67 -11.892651 +4.0000 iter: 88 17:19:27 -4.52 -2.69 -11.890930 +4.0000 iter: 89 17:19:37 -5.41 -2.82 -11.892160 +4.0000 iter: 90 17:19:47 -4.99 -2.70 -11.889929 +4.0000 iter: 91 17:19:56 -4.44 -2.72 -11.889071 +4.0000 iter: 92 17:20:06 -3.98 -3.18 -11.883929 +3.9999 iter: 93 17:20:15 -3.15 -2.65 -11.892619 +4.0000 iter: 94 17:20:25 -4.78 -2.79 -11.892236 +4.0000 iter: 95 17:20:34 -5.55 -3.06 -11.891677 +4.0000 iter: 96 17:20:44 -4.51 -3.15 -11.892258 +4.0000 iter: 97 17:20:53 -5.00 -3.01 -11.891699 +4.0000 iter: 98 17:21:03 -5.01 -3.07 -11.890759 +4.0000 iter: 99 17:21:12 -5.23 -3.43 -11.889295 +4.0000 iter: 100 17:21:22 -5.74 -4.04 -11.889633 +4.0000 iter: 101 17:21:31 -5.57 -4.40 -11.890613 +4.0000 iter: 102 17:21:41 -4.87 -3.69 -11.890989 +4.0000 iter: 103 17:21:50 -4.63 -3.16 -11.890136 +4.0000 iter: 104 17:22:00 -4.80 -3.01 -11.890026 +4.0000 iter: 105 17:22:09 -5.49 -3.00 -11.890379 +4.0000 iter: 106 17:22:18 -5.57 -2.97 -11.891994 +4.0000 iter: 107 17:22:28 -5.12 -2.88 -11.887066 +4.0000 iter: 108 17:22:37 -4.85 -2.79 -11.891086 +4.0000 iter: 109 17:22:47 -4.18 -2.68 -11.891663 +4.0000 iter: 110 17:22:56 -4.65 -3.04 -11.893018 +4.0000 iter: 111 17:23:05 -4.81 -3.50 -11.893987 +4.0000 iter: 112 17:23:15 -4.26 -3.19 -11.890212 +4.0000 iter: 113 17:23:24 -3.15 -2.77 -11.889533 +4.0000 iter: 114 17:23:34 -4.52 -2.62 -11.893865 +4.0000 iter: 115 17:23:44 -3.78 -2.87 -11.892807 +4.0000 iter: 116 17:23:53 -3.69 -2.94 -11.895390 +4.0000 iter: 117 17:23:57 -5.24 -2.86 -11.897097 +4.0000 iter: 118 17:24:01 -5.54 -2.86 -11.905204 +4.0000 iter: 119 17:24:06 -5.12 -2.87 -11.894832 +4.0000 iter: 120 17:24:10 -3.81 -2.74 -11.929431 +4.0000 iter: 121 17:24:15 -4.95 -3.46 -11.864736 +4.0000 iter: 122 17:24:19 -5.70 -3.69 -11.868668 +4.0000 iter: 123 17:24:23 -4.60 -3.69 -11.874971 +4.0000 iter: 124 17:24:28 -4.35 -3.13 -11.878985 +4.0000 iter: 125 17:24:32 -4.70 -2.85 -11.874738 +4.0000 iter: 126 17:24:36 -3.88 -2.83 -11.878537 +4.0000 iter: 127 17:24:41 -4.91 -2.77 -11.877268 +4.0000 iter: 128 17:24:45 -4.74 -2.77 -11.875287 +4.0000 iter: 129 17:24:49 -3.49 -2.60 -11.889864 +4.0000 iter: 130 17:24:54 -5.30 -3.06 -11.884485 +4.0000 iter: 131 17:24:58 -5.11 -3.78 -11.885521 +4.0000 iter: 132 17:25:02 -3.49 -3.58 -11.894789 +4.0000 iter: 133 17:25:07 -4.75 -2.64 -11.898507 +4.0000 iter: 134 17:25:11 -4.08 -2.66 -11.895170 +4.0000 iter: 135 17:25:16 -5.25 -2.66 -11.900550 +4.0000 iter: 136 17:25:20 -5.49 -2.63 -11.898722 +4.0000 iter: 137 17:25:24 -4.73 -2.66 -11.900266 +4.0000 iter: 138 17:25:29 -5.24 -2.67 -11.896291 +4.0000 iter: 139 17:25:33 -4.14 -2.73 -11.869681 +4.0000 iter: 140 17:25:37 -4.80 -3.10 -11.868296 +4.0000 iter: 141 17:25:42 -4.89 -3.33 -11.862655 +4.0000 iter: 142 17:25:46 -3.71 -3.07 -11.877409 +4.0000 iter: 143 17:25:50 -4.55 -2.98 -11.877676 +4.0000 iter: 144 17:25:55 -4.33 -2.90 -11.875201 +4.0000 iter: 145 17:25:59 -4.27 -2.78 -11.877239 +4.0000 iter: 146 17:26:04 -4.90 -2.78 -11.877673 +4.0000 iter: 147 17:26:08 -5.49 -2.67 -11.888903 +4.0000 iter: 148 17:26:12 -3.70 -2.65 -11.896244 +4.0000 iter: 149 17:26:17 -4.11 -3.21 -11.907067 +4.0000 iter: 150 17:26:21 -4.26 -2.88 -11.907796 +4.0000 iter: 151 17:26:25 -3.93 -3.55 -11.907890 +4.0000 iter: 152 17:26:30 -5.22 -3.12 -11.913650 +4.0000 iter: 153 17:26:34 -3.73 -3.43 -11.894804 +4.0000 iter: 154 17:26:39 -3.17 -2.93 -11.922447 +4.0000 iter: 155 17:26:43 -4.68 -2.97 -11.924394 +4.0000 iter: 156 17:26:47 -4.75 -3.31 -11.918495 +4.0000 iter: 157 17:26:52 -4.95 -3.59 -11.918988 +4.0000 iter: 158 17:26:56 -4.77 -3.25 -11.911547 +4.0000 iter: 159 17:27:01 -5.10 -3.33 -11.896461 +4.0000 iter: 160 17:27:05 -4.84 -3.22 -11.903221 +4.0000 iter: 161 17:27:09 -5.04 -3.17 -11.892464 +4.0000 iter: 162 17:27:14 -4.75 -3.67 -11.892799 +4.0000 iter: 163 17:27:18 -5.73 -2.99 -11.892306 +4.0000 iter: 164 17:27:22 -7.20 -3.17 -11.892213 +4.0000 iter: 165 17:27:27 -5.85 -3.13 -11.896462 +4.0000 iter: 166 17:27:31 -5.74 -3.19 -11.889649 +4.0000 iter: 167 17:27:36 -4.61 -3.10 -11.870747 +4.0000 iter: 168 17:27:40 -6.08 -3.74 -11.879474 +4.0000 iter: 169 17:27:44 -4.35 -3.68 -11.870565 +4.0000 iter: 170 17:27:49 -3.75 -3.04 -11.883094 +4.0000 iter: 171 17:27:53 -4.91 -2.99 -11.888754 +4.0000 iter: 172 17:27:57 -4.24 -3.08 -11.890009 +4.0000 iter: 173 17:28:02 -4.92 -3.19 -11.894716 +4.0000 iter: 174 17:28:06 -5.66 -3.29 -11.887412 +4.0000 iter: 175 17:28:11 -5.44 -3.27 -11.874914 +4.0000 iter: 176 17:28:15 -5.19 -3.45 -11.902372 +4.0000 iter: 177 17:28:19 -5.30 -3.51 -11.898252 +4.0000 iter: 178 17:28:24 -5.47 -3.73 -11.901971 +4.0000 iter: 179 17:28:28 -5.89 -4.15 -11.902035 +4.0000 iter: 180 17:28:33 -5.64 -3.97 -11.895391 +4.0000 iter: 181 17:28:37 -5.13 -4.23 -11.894327 +4.0000 iter: 182 17:28:41 -6.22 -4.12 -11.890541 +4.0000 iter: 183 17:28:46 -6.11 -4.29 -11.903997 +4.0000 iter: 184 17:28:50 -6.39 -4.45 -11.905148 +4.0000 iter: 185 17:28:54 -7.01 -4.47 -11.905128 +4.0000 iter: 186 17:28:59 -6.80 -4.54 -11.902563 +4.0000 iter: 187 17:29:03 -6.72 -4.47 -11.900846 +4.0000 iter: 188 17:29:08 -7.11 -4.32 -11.900065 +4.0000 iter: 189 17:29:12 -6.74 -4.12 -11.899620 +4.0000 iter: 190 17:29:16 -6.09 -3.95 -11.898270 +4.0000 iter: 191 17:29:21 -6.62 -4.08 -11.901199 +4.0000 iter: 192 17:29:25 -6.31 -4.12 -11.894210 +4.0000 iter: 193 17:29:29 -6.39 -4.17 -11.905258 +4.0000 iter: 194 17:29:34 -6.64 -4.07 -11.897151 +4.0000 iter: 195 17:29:38 -6.94 -4.43 -11.894533 +4.0000 iter: 196 17:29:42 -7.28 -4.50 -11.892794 +4.0000 iter: 197 17:29:47 -7.37 -4.54 -11.892490 +4.0000 iter: 198 17:29:51 -7.21 -4.43 -11.892930 +4.0000 iter: 199 17:29:55 -7.56 -4.66 -11.893351 +4.0000 Converged after 199 iterations. Dipole moment: (4.952277, -2.859179, 0.000000) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.999975) Local magnetic moments: 0 Fe ( 0.000000, 0.000000, 3.363024) 1 I ( 0.000000, 0.000000, 0.157357) 2 I ( 0.000000, 0.000000, 0.157357) Energy contributions relative to reference atoms: (reference = -421701.045933) Kinetic: +25.334352 Potential: -21.926249 External: +0.000000 XC: -15.441952 Entropy (-ST): -0.003938 Local: +0.142468 -------------------------- Free energy: -11.895320 Extrapolated: -11.893351 Dipole-layer corrected work functions: 4.924001, 4.924001 eV Spin contamination: 0.032433 electrons Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 9 -3.67258 1.00000 -0.86975 0.00633 0 10 -3.36814 1.00000 -0.67370 0.00013 0 11 -2.15722 1.00000 0.08511 0.00000 0 12 -1.88700 1.00000 0.21614 0.00000 1 9 -3.68127 1.00000 -0.93720 0.02396 1 10 -3.37705 1.00000 -0.56387 0.00001 1 11 -2.62822 1.00000 -0.06864 0.00000 1 12 -1.85370 1.00000 0.23755 0.00000 Fermi level: -1.12255 Gap: 0.144 eV Transition (v -> c): (s=1, k=10, n=8, [-0.33, -0.33, 0.00]) -> (s=1, k=70, n=9, [0.33, 0.33, 0.00]) Forces in eV/Ang: 0 Fe 0.00000 -0.00076 -0.00000 1 I 0.00000 -0.00006 0.00013 2 I 0.00000 -0.00006 -0.00013 Stress tensor: 0.001967 -0.000000 0.000000 -0.000000 0.001963 -0.000000 0.000000 -0.000000 0.002264 Writing to gs.gpw (mode='') Timing: incl. excl. ----------------------------------------------------------- Forces: 0.431 0.431 0.0% | Hamiltonian: 0.690 0.002 0.0% | Atomic: 0.235 0.235 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.027 0.027 0.0% | Communicate: 0.072 0.072 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.008 0.008 0.0% | XC 3D grid: 0.347 0.347 0.0% | LCAO initialization: 12.389 0.569 0.0% | LCAO eigensolver: 4.182 0.001 0.0% | Calculate projections: 0.001 0.001 0.0% | DenseAtomicCorrection: 0.004 0.004 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.062 0.062 0.0% | Potential matrix: 4.090 4.090 0.3% | Sum over cells: 0.022 0.022 0.0% | LCAO to grid: 7.461 7.461 0.5% | Set positions (LCAO WFS): 0.178 0.025 0.0% | Basic WFS set positions: 0.000 0.000 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.076 0.076 0.0% | ST tci: 0.053 0.053 0.0% | mktci: 0.024 0.024 0.0% | PWDescriptor: 0.319 0.319 0.0% | SCF-cycle: 1479.498 106.606 7.1% |--| Davidson: 1141.745 151.792 10.1% |---| Apply H: 188.907 181.076 12.1% |----| HMM T: 7.830 7.830 0.5% | Subspace diag: 243.237 0.933 0.1% | calc_h_matrix: 207.520 18.909 1.3% || Apply H: 188.611 180.518 12.0% |----| HMM T: 8.093 8.093 0.5% | diagonalize: 2.660 2.660 0.2% | rotate_psi: 32.125 32.125 2.1% || calc. matrices: 483.335 104.871 7.0% |--| Apply H: 378.465 362.912 24.2% |---------| HMM T: 15.552 15.552 1.0% | diagonalize: 18.665 18.665 1.2% | rotate_psi: 55.808 55.808 3.7% || Density: 132.090 0.003 0.0% | Atomic density matrices: 12.628 12.628 0.8% | Mix: 8.158 8.158 0.5% | Multipole moments: 0.022 0.022 0.0% | Pseudo density: 111.280 111.275 7.4% |--| Symmetrize density: 0.005 0.005 0.0% | Hamiltonian: 98.755 0.378 0.0% | Atomic: 28.496 28.495 1.9% || XC Correction: 0.001 0.001 0.0% | Calculate atomic Hamiltonians: 3.375 3.375 0.2% | Communicate: 5.733 5.733 0.4% | Poisson: 1.319 1.319 0.1% | XC 3D grid: 59.454 59.454 4.0% |-| Orthonormalize: 0.302 0.003 0.0% | calc_s_matrix: 0.042 0.042 0.0% | inverse-cholesky: 0.003 0.003 0.0% | projections: 0.134 0.134 0.0% | rotate_psi_s: 0.121 0.121 0.0% | Set symmetry: 0.000 0.000 0.0% | Stress: 3.151 0.000 0.0% | Stress tensor: 3.151 3.151 0.2% | Other: 3.348 3.348 0.2% | ----------------------------------------------------------- Total: 1499.828 100.0% Memory usage: 319.04 MiB Date: Wed Apr 7 17:29:59 2021