element(s): ['C', 'Fe'] AFLOW prototype label: A6B23_cF116_225_e_acfh Parameter names: ['a', 'x3', 'x4', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.1828', '0.72081922', '0.38072966', '0.16775501'] Parameter values for parameter set 1: ['10.9627', '0.72925845', '0.38428785', '0.1708761'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72081922 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38072966 0.38072966 0.38072966] [0. 0.16775501 0.16775501]] spacegroup = 225 cell = [[10.1828, 0, 0], [0, 10.1828, 0], [0, 0, 10.1828]] ========================================= Step Time Energy fmax BFGS: 0 15:47:22 -553.399588 1.558719 BFGS: 1 15:47:22 -554.890439 1.087227 BFGS: 2 15:47:23 -556.835873 1.050104 BFGS: 3 15:47:24 -557.126489 1.039313 BFGS: 4 15:47:25 -557.426125 1.012744 BFGS: 5 15:47:26 -557.659262 0.983158 BFGS: 6 15:47:27 -557.813593 0.956218 BFGS: 7 15:47:28 -557.918424 0.932502 BFGS: 8 15:47:29 -558.010297 0.910615 BFGS: 9 15:47:29 -558.103571 0.889519 BFGS: 10 15:47:30 -558.200896 0.868768 BFGS: 11 15:47:31 -558.302007 0.848190 BFGS: 12 15:47:31 -558.406127 0.827708 BFGS: 13 15:47:32 -558.512474 0.807297 BFGS: 14 15:47:32 -558.620355 0.786943 BFGS: 15 15:47:33 -558.729162 0.766648 BFGS: 16 15:47:34 -558.838357 0.746413 BFGS: 17 15:47:36 -558.947467 0.726247 BFGS: 18 15:47:36 -559.056068 0.706155 BFGS: 19 15:47:37 -559.163789 0.686145 BFGS: 20 15:47:38 -559.270300 0.666226 BFGS: 21 15:47:38 -559.375315 0.646403 BFGS: 22 15:47:39 -559.478584 0.626683 BFGS: 23 15:47:39 -559.579890 0.607072 BFGS: 24 15:47:40 -559.679051 0.587576 BFGS: 25 15:47:41 -559.775910 0.568198 BFGS: 26 15:47:42 -559.870335 0.548942 BFGS: 27 15:47:42 -559.962216 0.529812 BFGS: 28 15:47:42 -560.051461 0.510810 BFGS: 29 15:47:43 -560.137995 0.491939 BFGS: 30 15:47:44 -560.221755 0.473198 BFGS: 31 15:47:44 -560.302694 0.454596 BFGS: 32 15:47:45 -560.380770 0.436132 BFGS: 33 15:47:45 -560.455954 0.417807 BFGS: 34 15:47:46 -560.528222 0.399611 BFGS: 35 15:47:47 -560.597556 0.381551 BFGS: 36 15:47:48 -560.663944 0.363627 BFGS: 37 15:47:48 -560.727377 0.345840 BFGS: 38 15:47:49 -560.787849 0.328177 BFGS: 39 15:47:50 -560.845356 0.310625 BFGS: 40 15:47:50 -560.899896 0.293183 BFGS: 41 15:47:51 -560.951467 0.275855 BFGS: 42 15:47:51 -561.000069 0.258649 BFGS: 43 15:47:52 -561.045704 0.241557 BFGS: 44 15:47:53 -561.088375 0.224582 BFGS: 45 15:47:54 -561.128085 0.207723 BFGS: 46 15:47:55 -561.164838 0.190981 BFGS: 47 15:47:55 -561.198639 0.174357 BFGS: 48 15:47:56 -561.229494 0.157851 BFGS: 49 15:47:57 -561.257409 0.141463 BFGS: 50 15:47:57 -561.282389 0.125193 BFGS: 51 15:47:58 -561.304439 0.109044 BFGS: 52 15:47:58 -561.323565 0.093014 BFGS: 53 15:47:59 -561.339772 0.077105 BFGS: 54 15:48:00 -561.353062 0.061318 BFGS: 55 15:48:00 -561.363439 0.045655 BFGS: 56 15:48:01 -561.370900 0.030118 BFGS: 57 15:48:02 -561.375440 0.014713 BFGS: 58 15:48:02 -561.377037 0.003619 BFGS: 59 15:48:03 -561.377044 0.002836 BFGS: 60 15:48:03 -561.377054 0.001320 BFGS: 61 15:48:04 -561.377058 0.000405 BFGS: 62 15:48:05 -561.377059 0.000131 BFGS: 63 15:48:05 -561.377059 0.000035 BFGS: 64 15:48:05 -561.377059 0.000011 BFGS: 65 15:48:06 -561.377059 0.000004 BFGS: 66 15:48:07 -561.377059 0.000001 BFGS: 67 15:48:08 -561.377059 0.000000 BFGS: 68 15:48:08 -561.377059 0.000000 BFGS: 69 15:48:09 -561.377059 0.000000 BFGS: 70 15:48:10 -561.377059 0.000000 BFGS: 71 15:48:10 -561.377059 0.000000 BFGS: 72 15:48:11 -561.377059 0.000000 BFGS: 73 15:48:12 -561.377059 0.000000 Minimization converged after 73 steps. Maximum force component: 6.590292861796465e-09 eV/Angstrom Maximum stress component: 6.775989930120397e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.33292771e-01 0.00000000e+00 6.94926635e-36] [2.66707229e-01 6.26650979e-35 7.54032809e-37] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 1.10765177e-34] [1.00000000e+00 0.00000000e+00 7.33292771e-01] [1.00000000e+00 0.00000000e+00 2.66707229e-01] [7.33292771e-01 5.00000000e-01 5.00000000e-01] [2.66707229e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.33292771e-01 5.00000000e-01] [1.00000000e+00 7.66707229e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.33292771e-01] [1.00000000e+00 5.00000000e-01 7.66707229e-01] [2.33292771e-01 0.00000000e+00 5.00000000e-01] [7.66707229e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.33292771e-01] [5.00000000e-01 0.00000000e+00 7.66707229e-01] [2.33292771e-01 5.00000000e-01 0.00000000e+00] [7.66707229e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 2.33008848e-63 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.85236728e-01 3.85236728e-01 3.85236728e-01] [6.14763272e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 3.85236728e-01 6.14763272e-01] [6.14763272e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 3.85236728e-01] [3.85236728e-01 8.85236728e-01 8.85236728e-01] [6.14763272e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 8.85236728e-01 1.14763272e-01] [6.14763272e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 8.85236728e-01] [8.85236728e-01 3.85236728e-01 8.85236728e-01] [1.14763272e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 3.85236728e-01 1.14763272e-01] [1.14763272e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 8.85236728e-01] [8.85236728e-01 8.85236728e-01 3.85236728e-01] [1.14763272e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 8.85236728e-01 6.14763272e-01] [1.14763272e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 3.85236728e-01] [1.00000000e+00 1.69280419e-01 1.69280419e-01] [1.00000000e+00 8.30719581e-01 1.69280419e-01] [1.00000000e+00 1.69280419e-01 8.30719581e-01] [1.00000000e+00 8.30719581e-01 8.30719581e-01] [1.69280419e-01 7.38434515e-35 1.69280419e-01] [1.69280419e-01 1.47686903e-34 8.30719581e-01] [8.30719581e-01 0.00000000e+00 1.69280419e-01] [8.30719581e-01 2.95373806e-34 8.30719581e-01] [1.69280419e-01 1.69280419e-01 1.84608629e-34] [8.30719581e-01 1.69280419e-01 1.10765177e-34] [1.69280419e-01 8.30719581e-01 0.00000000e+00] [8.30719581e-01 8.30719581e-01 4.43060709e-34] [1.00000000e+00 6.69280419e-01 6.69280419e-01] [1.00000000e+00 3.30719581e-01 6.69280419e-01] [1.00000000e+00 6.69280419e-01 3.30719581e-01] [1.00000000e+00 3.30719581e-01 3.30719581e-01] [1.69280419e-01 5.00000000e-01 6.69280419e-01] [1.69280419e-01 5.00000000e-01 3.30719581e-01] [8.30719581e-01 5.00000000e-01 6.69280419e-01] [8.30719581e-01 5.00000000e-01 3.30719581e-01] [1.69280419e-01 6.69280419e-01 5.00000000e-01] [8.30719581e-01 6.69280419e-01 5.00000000e-01] [1.69280419e-01 3.30719581e-01 5.00000000e-01] [8.30719581e-01 3.30719581e-01 5.00000000e-01] [5.00000000e-01 1.69280419e-01 6.69280419e-01] [5.00000000e-01 8.30719581e-01 6.69280419e-01] [5.00000000e-01 1.69280419e-01 3.30719581e-01] [5.00000000e-01 8.30719581e-01 3.30719581e-01] [6.69280419e-01 0.00000000e+00 6.69280419e-01] [6.69280419e-01 0.00000000e+00 3.30719581e-01] [3.30719581e-01 0.00000000e+00 6.69280419e-01] [3.30719581e-01 0.00000000e+00 3.30719581e-01] [6.69280419e-01 1.69280419e-01 5.00000000e-01] [3.30719581e-01 1.69280419e-01 5.00000000e-01] [6.69280419e-01 8.30719581e-01 5.00000000e-01] [3.30719581e-01 8.30719581e-01 5.00000000e-01] [5.00000000e-01 6.69280419e-01 1.69280419e-01] [5.00000000e-01 3.30719581e-01 1.69280419e-01] [5.00000000e-01 6.69280419e-01 8.30719581e-01] [5.00000000e-01 3.30719581e-01 8.30719581e-01] [6.69280419e-01 5.00000000e-01 1.69280419e-01] [6.69280419e-01 5.00000000e-01 8.30719581e-01] [3.30719581e-01 5.00000000e-01 1.69280419e-01] [3.30719581e-01 5.00000000e-01 8.30719581e-01] [6.69280419e-01 6.69280419e-01 0.00000000e+00] [3.30719581e-01 6.69280419e-01 0.00000000e+00] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307714396, 2.8423864572900785e-31, -6.514463611234605e-33], [2.396089859816559e-31, 10.432502307714396, 9.397674745693992e-18], [-2.1202630331268566e-31, 9.3976747456942e-18, 10.432502307714396]]) forces = [[ 3.56178819e-10 2.14317532e-32 5.62583520e-32] [-3.56178819e-10 2.67896914e-33 -5.09004138e-32] [ 8.18055373e-42 3.56178819e-10 3.20910114e-28] [-8.18055373e-42 -3.56178819e-10 -3.20899398e-28] [ 4.28635063e-32 3.20909444e-28 3.56178819e-10] [-4.28635063e-32 -3.20899398e-28 -3.56178819e-10] [ 3.56178819e-10 -1.07158766e-32 4.28635063e-32] [-3.56178819e-10 1.07158766e-32 -3.21476297e-32] [ 2.14317532e-32 3.56178819e-10 3.20891361e-28] [-2.14317532e-32 -3.56178819e-10 -3.20848498e-28] [ 4.28635063e-32 3.20891361e-28 3.56178819e-10] [-5.35793829e-32 -3.20891361e-28 -3.56178819e-10] [ 3.56178819e-10 3.61660835e-32 5.35793829e-32] [-3.56178819e-10 1.07158766e-32 -5.35793829e-32] [ 2.41107223e-32 3.56178819e-10 3.20902077e-28] [-1.87527840e-32 -3.56178819e-10 -3.20902077e-28] [ 4.15240217e-32 3.20893371e-28 3.56178819e-10] [-5.96070635e-32 -3.20888682e-28 -3.56178819e-10] [ 3.56178819e-10 1.07158766e-32 4.82214446e-32] [-3.56178819e-10 -1.07158766e-32 -2.41107223e-32] [ 6.69742294e-34 3.56178819e-10 3.20891696e-28] [ 4.01845371e-33 -3.56178819e-10 -3.20884329e-28] [ 3.75055680e-32 3.20902077e-28 3.56178819e-10] [-4.15240217e-32 -3.20902077e-28 -3.56178819e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.75055680e-32 4.15240218e-32 1.66096087e-31] [ 2.47804646e-31 -3.75055680e-32 -1.11177220e-31] [-2.19340599e-32 5.62583521e-32 -3.22815782e-31] [ 2.51823100e-31 -1.00461343e-31 -2.32568009e-31] [-9.64428892e-32 5.49188675e-32 -2.14317532e-31] [ 3.81753103e-32 -1.76811964e-31 -5.35793829e-33] [ 8.03690744e-33 -1.20553612e-31 1.28590519e-31] [-8.70664972e-32 3.75055680e-32 9.37639201e-32] [ 1.72106188e-11 1.72106188e-11 1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 -1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 -1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 -1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 1.72106188e-11 -1.72106188e-11] [-1.72106188e-11 -1.72106188e-11 -1.72106188e-11] [ 1.72106188e-11 -1.72106188e-11 1.72106188e-11] [-1.72106188e-11 1.72106188e-11 1.72106188e-11] [-1.74241952e-41 -6.59029286e-09 -6.59029286e-09] [ 2.85301525e-40 6.59029286e-09 -6.59029286e-09] [-2.85301525e-40 -6.59029286e-09 6.59029286e-09] [ 1.74241952e-41 6.59029286e-09 6.59029286e-09] [-6.59029286e-09 -5.93658960e-27 -6.59029286e-09] [-6.59029286e-09 5.93658759e-27 6.59029286e-09] [ 6.59029286e-09 -5.93659496e-27 -6.59029286e-09] [ 6.59029286e-09 5.93658190e-27 6.59029286e-09] [-6.59029286e-09 -6.59029286e-09 -5.93658089e-27] [ 6.59029286e-09 -6.59029286e-09 -5.93658290e-27] [-6.59029286e-09 6.59029286e-09 5.93657085e-27] [ 6.59029286e-09 6.59029286e-09 5.93658893e-27] [-1.74241952e-41 -6.59029286e-09 -6.59029286e-09] [ 2.85301525e-40 6.59029286e-09 -6.59029286e-09] [-2.14317534e-32 -6.59029286e-09 6.59029286e-09] [ 1.74241952e-41 6.59029286e-09 6.59029286e-09] [-6.59029286e-09 -5.93658424e-27 -6.59029286e-09] [-6.59029286e-09 5.93658424e-27 6.59029286e-09] [ 6.59029286e-09 -5.93660567e-27 -6.59029286e-09] [ 6.59029286e-09 5.93658424e-27 6.59029286e-09] [-6.59029286e-09 -6.59029286e-09 -5.93658424e-27] [ 6.59029286e-09 -6.59029286e-09 -5.93656281e-27] [-6.59029286e-09 6.59029286e-09 5.93658424e-27] [ 6.59029286e-09 6.59029286e-09 5.93658424e-27] [-2.67896916e-33 -6.59029286e-09 -6.59029286e-09] [ 8.03690772e-33 6.59029286e-09 -6.59029286e-09] [-6.69742315e-33 -6.59029286e-09 6.59029286e-09] [ 2.67896916e-33 6.59029286e-09 6.59029286e-09] [-6.59029286e-09 -5.93658022e-27 -6.59029286e-09] [-6.59029286e-09 5.93658692e-27 6.59029286e-09] [ 6.59029286e-09 -5.93661103e-27 -6.59029286e-09] [ 6.59029286e-09 5.93658711e-27 6.59029286e-09] [-6.59029286e-09 -6.59029286e-09 -5.93658424e-27] [ 6.59029286e-09 -6.59029286e-09 -5.93658424e-27] [-6.59029286e-09 6.59029286e-09 5.93656281e-27] [ 6.59029286e-09 6.59029286e-09 5.93658424e-27] [ 6.11139835e-33 -6.59029286e-09 -6.59029286e-09] [ 5.35793858e-33 6.59029286e-09 -6.59029286e-09] [-6.69742315e-33 -6.59029286e-09 6.59029286e-09] [ 5.35793831e-33 6.59029286e-09 6.59029286e-09] [-6.59029286e-09 -5.93658424e-27 -6.59029286e-09] [-6.59029286e-09 5.93658424e-27 6.59029286e-09] [ 6.59029286e-09 -5.93660567e-27 -6.59029286e-09] [ 6.59029286e-09 5.93658424e-27 6.59029286e-09] [-6.59029286e-09 -6.59029286e-09 -5.93657821e-27] [ 6.59029286e-09 -6.59029286e-09 -5.93657085e-27] [-6.59029286e-09 6.59029286e-09 5.93657620e-27] [ 6.59029286e-09 6.59029286e-09 5.93658307e-27]] stress = [ 6.77598993e-11 6.77598993e-11 6.77598993e-11 9.17391614e-27 1.04506820e-57 -5.67052789e-59] energy per atom = -4.839457407480011 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.72925845 0. 0. ] [0. 0. 0. ] [0.25 0.25 0.25 ] [0.38428785 0.38428785 0.38428785] [0. 0.1708761 0.1708761 ]] spacegroup = 225 cell = [[10.9627, 0, 0], [0, 10.9627, 0], [0, 0, 10.9627]] ========================================= Step Time Energy fmax BFGS: 0 15:49:19 -547.106746 1.486978 BFGS: 1 15:49:19 -547.317212 1.484290 BFGS: 2 15:49:20 -547.702887 1.475351 BFGS: 3 15:49:21 -547.994442 1.464572 BFGS: 4 15:49:21 -548.226919 1.452831 BFGS: 5 15:49:21 -548.424060 1.440643 BFGS: 6 15:49:22 -548.601172 1.428311 BFGS: 7 15:49:22 -548.767631 1.415998 BFGS: 8 15:49:23 -548.928955 1.403784 BFGS: 9 15:49:23 -549.088266 1.391610 BFGS: 10 15:49:24 -549.247317 1.379476 BFGS: 11 15:49:24 -549.407089 1.367408 BFGS: 12 15:49:25 -549.568102 1.355417 BFGS: 13 15:49:25 -549.730603 1.343507 BFGS: 14 15:49:25 -549.894678 1.331675 BFGS: 15 15:49:26 -550.060322 1.319920 BFGS: 16 15:49:26 -550.227472 1.308236 BFGS: 17 15:49:26 -550.396038 1.296618 BFGS: 18 15:49:26 -550.565912 1.285060 BFGS: 19 15:49:27 -550.736975 1.273557 BFGS: 20 15:49:27 -550.909109 1.262102 BFGS: 21 15:49:27 -551.082191 1.250690 BFGS: 22 15:49:27 -551.256101 1.239317 BFGS: 23 15:49:27 -551.430720 1.227976 BFGS: 24 15:49:27 -551.605931 1.216663 BFGS: 25 15:49:27 -551.781619 1.205373 BFGS: 26 15:49:27 -551.957672 1.194101 BFGS: 27 15:49:27 -552.133980 1.182843 BFGS: 28 15:49:27 -552.310435 1.171594 BFGS: 29 15:49:28 -552.486930 1.160350 BFGS: 30 15:49:28 -552.663363 1.149106 BFGS: 31 15:49:28 -552.839631 1.137860 BFGS: 32 15:49:29 -553.015637 1.126606 BFGS: 33 15:49:29 -553.191282 1.115340 BFGS: 34 15:49:30 -553.366473 1.104060 BFGS: 35 15:49:30 -553.541118 1.092761 BFGS: 36 15:49:31 -553.715127 1.081440 BFGS: 37 15:49:31 -553.888415 1.070094 BFGS: 38 15:49:32 -554.060896 1.058719 BFGS: 39 15:49:32 -554.232489 1.047313 BFGS: 40 15:49:33 -554.403116 1.035872 BFGS: 41 15:49:33 -554.572702 1.024393 BFGS: 42 15:49:34 -554.741172 1.012874 BFGS: 43 15:49:34 -554.908458 1.001312 BFGS: 44 15:49:35 -555.074492 0.989704 BFGS: 45 15:49:35 -555.239209 0.978049 BFGS: 46 15:49:36 -555.402548 0.966344 BFGS: 47 15:49:36 -555.564449 0.954586 BFGS: 48 15:49:36 -555.724856 0.942775 BFGS: 49 15:49:37 -555.883715 0.930907 BFGS: 50 15:49:38 -556.040973 0.918982 BFGS: 51 15:49:38 -556.196583 0.906996 BFGS: 52 15:49:39 -556.350496 0.894950 BFGS: 53 15:49:39 -556.502668 0.882841 BFGS: 54 15:49:40 -556.653057 0.870668 BFGS: 55 15:49:40 -556.801621 0.858429 BFGS: 56 15:49:40 -556.948322 0.846124 BFGS: 57 15:49:41 -557.093123 0.833750 BFGS: 58 15:49:41 -557.235988 0.821308 BFGS: 59 15:49:42 -557.376882 0.808795 BFGS: 60 15:49:42 -557.515775 0.796211 BFGS: 61 15:49:43 -557.652635 0.783556 BFGS: 62 15:49:43 -557.787431 0.770827 BFGS: 63 15:49:44 -557.920136 0.758024 BFGS: 64 15:49:44 -558.050723 0.745149 BFGS: 65 15:49:44 -558.179166 0.732194 BFGS: 66 15:49:45 -558.305435 0.719153 BFGS: 67 15:49:45 -558.429499 0.706026 BFGS: 68 15:49:46 -558.551329 0.692809 BFGS: 69 15:49:46 -558.670895 0.679501 BFGS: 70 15:49:46 -558.788169 0.666102 BFGS: 71 15:49:47 -558.903122 0.652612 BFGS: 72 15:49:47 -559.015730 0.639029 BFGS: 73 15:49:48 -559.125967 0.625352 BFGS: 74 15:49:48 -559.233809 0.611583 BFGS: 75 15:49:49 -559.339234 0.597718 BFGS: 76 15:49:49 -559.442219 0.583759 BFGS: 77 15:49:50 -559.542743 0.569704 BFGS: 78 15:49:50 -559.640784 0.555554 BFGS: 79 15:49:50 -559.736324 0.541307 BFGS: 80 15:49:51 -559.829342 0.526964 BFGS: 81 15:49:51 -559.919819 0.512523 BFGS: 82 15:49:51 -560.007738 0.497986 BFGS: 83 15:49:52 -560.093081 0.483350 BFGS: 84 15:49:52 -560.175829 0.468616 BFGS: 85 15:49:52 -560.255967 0.453784 BFGS: 86 15:49:53 -560.333477 0.438854 BFGS: 87 15:49:53 -560.408344 0.423824 BFGS: 88 15:49:54 -560.480550 0.408696 BFGS: 89 15:49:54 -560.550081 0.393468 BFGS: 90 15:49:54 -560.616921 0.378140 BFGS: 91 15:49:55 -560.681055 0.362713 BFGS: 92 15:49:55 -560.742468 0.347186 BFGS: 93 15:49:55 -560.801145 0.331558 BFGS: 94 15:49:56 -560.857070 0.315830 BFGS: 95 15:49:56 -560.910231 0.300002 BFGS: 96 15:49:57 -560.960612 0.284073 BFGS: 97 15:49:57 -561.008199 0.268042 BFGS: 98 15:49:57 -561.052977 0.251912 BFGS: 99 15:49:58 -561.094935 0.235681 BFGS: 100 15:49:58 -561.134055 0.219337 BFGS: 101 15:49:58 -561.170321 0.202880 BFGS: 102 15:49:59 -561.203715 0.186309 BFGS: 103 15:49:59 -561.234221 0.169621 BFGS: 104 15:49:59 -561.261820 0.152814 BFGS: 105 15:50:00 -561.286495 0.135890 BFGS: 106 15:50:00 -561.308231 0.118846 BFGS: 107 15:50:01 -561.327011 0.101684 BFGS: 108 15:50:01 -561.342821 0.084402 BFGS: 109 15:50:01 -561.355645 0.066999 BFGS: 110 15:50:01 -561.365471 0.049475 BFGS: 111 15:50:02 -561.372289 0.031829 BFGS: 112 15:50:02 -561.376090 0.014060 BFGS: 113 15:50:03 -561.376969 0.005553 BFGS: 114 15:50:03 -561.376983 0.005137 BFGS: 115 15:50:03 -561.377056 0.001429 BFGS: 116 15:50:04 -561.377057 0.001208 BFGS: 117 15:50:04 -561.377059 0.000522 BFGS: 118 15:50:05 -561.377059 0.000461 BFGS: 119 15:50:05 -561.377059 0.000037 BFGS: 120 15:50:05 -561.377059 0.000007 BFGS: 121 15:50:06 -561.377059 0.000000 BFGS: 122 15:50:06 -561.377059 0.000000 Minimization converged after 122 steps. Maximum force component: 1.9578061977323157e-09 eV/Angstrom Maximum stress component: 5.327604580379932e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[7.33292771e-01 3.98132382e-34 0.00000000e+00] [2.66707229e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 7.33292771e-01 0.00000000e+00] [1.00000000e+00 2.66707229e-01 0.00000000e+00] [1.00000000e+00 0.00000000e+00 7.33292771e-01] [1.00000000e+00 0.00000000e+00 2.66707229e-01] [7.33292771e-01 5.00000000e-01 5.00000000e-01] [2.66707229e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.33292771e-01 5.00000000e-01] [1.00000000e+00 7.66707229e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 2.33292771e-01] [1.00000000e+00 5.00000000e-01 7.66707229e-01] [2.33292771e-01 2.21530354e-34 5.00000000e-01] [7.66707229e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.33292771e-01 5.00000000e-01] [5.00000000e-01 2.66707229e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.33292771e-01] [5.00000000e-01 0.00000000e+00 7.66707229e-01] [2.33292771e-01 5.00000000e-01 0.00000000e+00] [7.66707229e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.33292771e-01 2.21530354e-34] [5.00000000e-01 7.66707229e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.69217257e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [3.85236728e-01 3.85236728e-01 3.85236728e-01] [6.14763272e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 3.85236728e-01 6.14763272e-01] [6.14763272e-01 6.14763272e-01 6.14763272e-01] [3.85236728e-01 6.14763272e-01 3.85236728e-01] [6.14763272e-01 3.85236728e-01 3.85236728e-01] [3.85236728e-01 8.85236728e-01 8.85236728e-01] [6.14763272e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 8.85236728e-01 1.14763272e-01] [6.14763272e-01 1.14763272e-01 1.14763272e-01] [3.85236728e-01 1.14763272e-01 8.85236728e-01] [6.14763272e-01 8.85236728e-01 8.85236728e-01] [8.85236728e-01 3.85236728e-01 8.85236728e-01] [1.14763272e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 3.85236728e-01 1.14763272e-01] [1.14763272e-01 6.14763272e-01 1.14763272e-01] [8.85236728e-01 6.14763272e-01 8.85236728e-01] [1.14763272e-01 3.85236728e-01 8.85236728e-01] [8.85236728e-01 8.85236728e-01 3.85236728e-01] [1.14763272e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 8.85236728e-01 6.14763272e-01] [1.14763272e-01 1.14763272e-01 6.14763272e-01] [8.85236728e-01 1.14763272e-01 3.85236728e-01] [1.14763272e-01 8.85236728e-01 3.85236728e-01] [1.00000000e+00 1.69280419e-01 1.69280419e-01] [1.00000000e+00 8.30719581e-01 1.69280419e-01] [1.00000000e+00 1.69280419e-01 8.30719581e-01] [1.00000000e+00 8.30719581e-01 8.30719581e-01] [1.69280419e-01 0.00000000e+00 1.69280419e-01] [1.69280419e-01 0.00000000e+00 8.30719581e-01] [8.30719581e-01 0.00000000e+00 1.69280419e-01] [8.30719581e-01 0.00000000e+00 8.30719581e-01] [1.69280419e-01 1.69280419e-01 0.00000000e+00] [8.30719581e-01 1.69280419e-01 0.00000000e+00] [1.69280419e-01 8.30719581e-01 0.00000000e+00] [8.30719581e-01 8.30719581e-01 0.00000000e+00] [1.00000000e+00 6.69280419e-01 6.69280419e-01] [1.00000000e+00 3.30719581e-01 6.69280419e-01] [1.00000000e+00 6.69280419e-01 3.30719581e-01] [1.00000000e+00 3.30719581e-01 3.30719581e-01] [1.69280419e-01 5.00000000e-01 6.69280419e-01] [1.69280419e-01 5.00000000e-01 3.30719581e-01] [8.30719581e-01 5.00000000e-01 6.69280419e-01] [8.30719581e-01 5.00000000e-01 3.30719581e-01] [1.69280419e-01 6.69280419e-01 5.00000000e-01] [8.30719581e-01 6.69280419e-01 5.00000000e-01] [1.69280419e-01 3.30719581e-01 5.00000000e-01] [8.30719581e-01 3.30719581e-01 5.00000000e-01] [5.00000000e-01 1.69280419e-01 6.69280419e-01] [5.00000000e-01 8.30719581e-01 6.69280419e-01] [5.00000000e-01 1.69280419e-01 3.30719581e-01] [5.00000000e-01 8.30719581e-01 3.30719581e-01] [6.69280419e-01 3.69217257e-34 6.69280419e-01] [6.69280419e-01 0.00000000e+00 3.30719581e-01] [3.30719581e-01 2.21530354e-34 6.69280419e-01] [3.30719581e-01 0.00000000e+00 3.30719581e-01] [6.69280419e-01 1.69280419e-01 5.00000000e-01] [3.30719581e-01 1.69280419e-01 5.00000000e-01] [6.69280419e-01 8.30719581e-01 5.00000000e-01] [3.30719581e-01 8.30719581e-01 5.00000000e-01] [5.00000000e-01 6.69280419e-01 1.69280419e-01] [5.00000000e-01 3.30719581e-01 1.69280419e-01] [5.00000000e-01 6.69280419e-01 8.30719581e-01] [5.00000000e-01 3.30719581e-01 8.30719581e-01] [6.69280419e-01 5.00000000e-01 1.69280419e-01] [6.69280419e-01 5.00000000e-01 8.30719581e-01] [3.30719581e-01 5.00000000e-01 1.69280419e-01] [3.30719581e-01 5.00000000e-01 8.30719581e-01] [6.69280419e-01 6.69280419e-01 1.47686903e-34] [3.30719581e-01 6.69280419e-01 0.00000000e+00] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307606603, -1.719332359668278e-31, -2.831922028474715e-32], [-1.5810337695270914e-31, 10.432502307606603, 8.000749397438712e-18], [-8.57360813685776e-32, 8.000749397438683e-18, 10.432502307606603]]) forces = [[ 7.95570913e-10 8.03690742e-33 2.67896914e-33] [-7.95570913e-10 4.01845373e-33 -2.67896914e-33] [-1.20567860e-41 7.95570913e-10 6.10136203e-28] [ 1.20567860e-41 -7.95570913e-10 -6.10121469e-28] [-6.53813731e-42 6.10125488e-28 7.95570913e-10] [ 6.53813731e-42 -6.10124148e-28 -7.95570913e-10] [ 7.95570913e-10 -1.31114355e-41 -2.15959194e-42] [-7.95570913e-10 1.31114355e-41 2.15959194e-42] [-1.20567860e-41 7.95570913e-10 6.10128167e-28] [ 1.20567860e-41 -7.95570913e-10 -6.10128167e-28] [-6.53813731e-42 6.10128167e-28 7.95570913e-10] [ 6.53813731e-42 -6.10128167e-28 -7.95570913e-10] [ 7.95570913e-10 8.03690742e-33 -2.15959194e-42] [-7.95570913e-10 1.87527840e-32 2.15959196e-42] [-5.35793830e-33 7.95570913e-10 6.10128167e-28] [ 5.35793830e-33 -7.95570913e-10 -6.10128167e-28] [ 4.01845371e-33 6.10130846e-28 7.95570913e-10] [-5.35793828e-33 -6.10131515e-28 -7.95570913e-10] [ 7.95570913e-10 -1.31114355e-41 8.03690743e-33] [-7.95570913e-10 1.31114355e-41 -6.69742286e-33] [ 5.35793828e-33 7.95570913e-10 6.10132185e-28] [-5.35793828e-33 -7.95570913e-10 -6.10112762e-28] [ 2.67896914e-33 6.10128167e-28 7.95570913e-10] [ 1.07158766e-32 -6.10128167e-28 -7.95570913e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.07158766e-30 -2.35749285e-31 4.98288261e-31] [ 1.64488706e-30 -1.79624881e-30 -3.04062998e-30] [ 8.89417756e-31 7.50111361e-31 4.92930323e-31] [ 1.24304168e-30 -7.92305125e-31 -1.37163220e-30] [-2.76791936e-63 -2.35749285e-31 7.71543114e-31] [-7.60827237e-31 -9.57731469e-32 -1.41449571e-30] [-3.85771557e-31 -2.29721604e-31 4.71498570e-31] [ 4.82214446e-32 -3.21476297e-31 2.04941140e-30] [ 1.95780620e-09 1.95780620e-09 1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 -1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 -1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 -1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 1.95780620e-09 -1.95780620e-09] [-1.95780620e-09 -1.95780620e-09 -1.95780620e-09] [ 1.95780620e-09 -1.95780620e-09 1.95780620e-09] [-1.95780620e-09 1.95780620e-09 1.95780620e-09] [-4.28635063e-32 -5.78063877e-10 -5.78063877e-10] [-4.00986439e-42 5.78063877e-10 -5.78063877e-10] [ 4.28635063e-32 -5.78063877e-10 5.78063877e-10] [-1.35111192e-41 5.78063877e-10 5.78063877e-10] [-5.78063877e-10 -4.43360884e-28 -5.78063877e-10] [-5.78063877e-10 4.43349498e-28 5.78063877e-10] [ 5.78063877e-10 -4.43285538e-28 -5.78063877e-10] [ 5.78063877e-10 4.43323378e-28 5.78063877e-10] [-5.78063877e-10 -5.78063877e-10 -4.43368921e-28] [ 5.78063877e-10 -5.78063877e-10 -4.43295249e-28] [-5.78063877e-10 5.78063877e-10 4.43372269e-28] [ 5.78063877e-10 5.78063877e-10 4.43315341e-28] [-4.28635063e-32 -5.78063877e-10 -5.78063877e-10] [-4.00986439e-42 5.78063877e-10 -5.78063877e-10] [ 4.28635063e-32 -5.78063877e-10 5.78063877e-10] [-1.35111192e-41 5.78063877e-10 5.78063877e-10] [-5.78063877e-10 -4.43363563e-28 -5.78063877e-10] [-5.78063877e-10 4.43320699e-28 5.78063877e-10] [ 5.78063877e-10 -4.43277836e-28 -5.78063877e-10] [ 5.78063877e-10 4.43320699e-28 5.78063877e-10] [-5.78063877e-10 -5.78063877e-10 -4.43363563e-28] [ 5.78063877e-10 -5.78063877e-10 -4.43320699e-28] [-5.78063877e-10 5.78063877e-10 4.43363563e-28] [ 5.78063877e-10 5.78063877e-10 4.43320699e-28] [-4.82214446e-32 -5.78063877e-10 -5.78063877e-10] [-2.67896915e-33 5.78063877e-10 -5.78063877e-10] [ 4.55424755e-32 -5.78063877e-10 5.78063877e-10] [ 2.67896913e-33 5.78063877e-10 5.78063877e-10] [-5.78063877e-10 -4.43370260e-28 -5.78063877e-10] [-5.78063877e-10 4.43314672e-28 5.78063877e-10] [ 5.78063877e-10 -4.43266450e-28 -5.78063877e-10] [ 5.78063877e-10 4.43315760e-28 5.78063877e-10] [-5.78063877e-10 -5.78063877e-10 -4.43363563e-28] [ 5.78063877e-10 -5.78063877e-10 -4.43277836e-28] [-5.78063877e-10 5.78063877e-10 4.43363563e-28] [ 5.78063877e-10 5.78063877e-10 4.43320699e-28] [-3.75055680e-32 -5.78063877e-10 -5.78063877e-10] [-2.67896915e-33 5.78063877e-10 -5.78063877e-10] [ 4.82214446e-32 -5.78063877e-10 5.78063877e-10] [-8.03690745e-33 5.78063877e-10 5.78063877e-10] [-5.78063877e-10 -4.43363563e-28 -5.78063877e-10] [-5.78063877e-10 4.43363563e-28 5.78063877e-10] [ 5.78063877e-10 -4.43277836e-28 -5.78063877e-10] [ 5.78063877e-10 4.43320699e-28 5.78063877e-10] [-5.78063877e-10 -5.78063877e-10 -4.43368921e-28] [ 5.78063877e-10 -5.78063877e-10 -4.43332755e-28] [-5.78063877e-10 5.78063877e-10 4.43362223e-28] [ 5.78063877e-10 5.78063877e-10 4.43321369e-28]] stress = [ 5.32760458e-11 5.32760458e-11 5.32760458e-11 2.92925560e-27 2.59738595e-58 -5.90734499e-59] energy per atom = -4.839457407479965 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0