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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 15:46:24 -553.399588 1.558719 BFGS: 1 15:46:24 -554.890439 1.087227 BFGS: 2 15:46:24 -556.835873 1.050104 BFGS: 3 15:46:24 -557.126489 1.039313 BFGS: 4 15:46:25 -557.426125 1.012744 BFGS: 5 15:46:25 -557.659262 0.983158 BFGS: 6 15:46:26 -557.813593 0.956218 BFGS: 7 15:46:27 -557.918424 0.932502 BFGS: 8 15:46:27 -558.010297 0.910615 BFGS: 9 15:46:28 -558.103570 0.889519 BFGS: 10 15:46:28 -558.200896 0.868768 BFGS: 11 15:46:29 -558.302007 0.848189 BFGS: 12 15:46:29 -558.406127 0.827708 BFGS: 13 15:46:30 -558.512474 0.807297 BFGS: 14 15:46:30 -558.620355 0.786943 BFGS: 15 15:46:31 -558.729162 0.766647 BFGS: 16 15:46:31 -558.838357 0.746413 BFGS: 17 15:46:32 -558.947467 0.726247 BFGS: 18 15:46:32 -559.056068 0.706155 BFGS: 19 15:46:33 -559.163789 0.686145 BFGS: 20 15:46:33 -559.270300 0.666226 BFGS: 21 15:46:34 -559.375315 0.646403 BFGS: 22 15:46:34 -559.478584 0.626683 BFGS: 23 15:46:35 -559.579890 0.607072 BFGS: 24 15:46:35 -559.679051 0.587576 BFGS: 25 15:46:36 -559.775910 0.568198 BFGS: 26 15:46:37 -559.870335 0.548942 BFGS: 27 15:46:37 -559.962216 0.529812 BFGS: 28 15:46:38 -560.051461 0.510810 BFGS: 29 15:46:38 -560.137995 0.491939 BFGS: 30 15:46:39 -560.221755 0.473198 BFGS: 31 15:46:39 -560.302694 0.454595 BFGS: 32 15:46:40 -560.380770 0.436132 BFGS: 33 15:46:40 -560.455954 0.417807 BFGS: 34 15:46:41 -560.528222 0.399611 BFGS: 35 15:46:41 -560.597556 0.381551 BFGS: 36 15:46:42 -560.663944 0.363627 BFGS: 37 15:46:43 -560.727377 0.345840 BFGS: 38 15:46:43 -560.787849 0.328177 BFGS: 39 15:46:44 -560.845356 0.310625 BFGS: 40 15:46:45 -560.899896 0.293183 BFGS: 41 15:46:46 -560.951467 0.275855 BFGS: 42 15:46:47 -561.000069 0.258649 BFGS: 43 15:46:47 -561.045704 0.241557 BFGS: 44 15:46:48 -561.088375 0.224582 BFGS: 45 15:46:48 -561.128085 0.207723 BFGS: 46 15:46:49 -561.164838 0.190981 BFGS: 47 15:46:50 -561.198639 0.174357 BFGS: 48 15:46:51 -561.229494 0.157851 BFGS: 49 15:46:51 -561.257409 0.141463 BFGS: 50 15:46:53 -561.282389 0.125193 BFGS: 51 15:46:53 -561.304439 0.109044 BFGS: 52 15:46:54 -561.323565 0.093014 BFGS: 53 15:46:54 -561.339772 0.077105 BFGS: 54 15:46:55 -561.353062 0.061318 BFGS: 55 15:46:55 -561.363439 0.045655 BFGS: 56 15:46:56 -561.370900 0.030118 BFGS: 57 15:46:56 -561.375440 0.014713 BFGS: 58 15:46:57 -561.377037 0.003619 BFGS: 59 15:46:58 -561.377044 0.002836 BFGS: 60 15:46:58 -561.377054 0.001320 BFGS: 61 15:46:59 -561.377058 0.000405 BFGS: 62 15:46:59 -561.377059 0.000131 BFGS: 63 15:46:59 -561.377059 0.000035 BFGS: 64 15:47:00 -561.377059 0.000011 BFGS: 65 15:47:01 -561.377059 0.000004 BFGS: 66 15:47:02 -561.377059 0.000001 BFGS: 67 15:47:03 -561.377059 0.000000 BFGS: 68 15:47:04 -561.377059 0.000000 BFGS: 69 15:47:04 -561.377059 0.000000 BFGS: 70 15:47:05 -561.377059 0.000000 BFGS: 71 15:47:06 -561.377059 0.000000 BFGS: 72 15:47:06 -561.377059 0.000000 BFGS: 73 15:47:07 -561.377059 0.000000 Minimization converged after 73 steps. Maximum force component: 6.59045329531049e-09 eV/Angstrom Maximum stress component: 6.776064984640801e-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 1.43251295e-36 1.81064642e-35] [2.66707229e-01 1.71167910e-35 8.77611351e-36] [1.00000000e+00 7.33292771e-01 2.95373806e-34] [1.00000000e+00 2.66707229e-01 1.56917334e-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 1.47686903e-34] [7.66707229e-01 5.00000000e-01 7.38434515e-35] [5.00000000e-01 2.33292771e-01 0.00000000e+00] [5.00000000e-01 7.66707229e-01 8.12277966e-34] [5.00000000e-01 5.00000000e-01 7.33292771e-01] [5.00000000e-01 5.00000000e-01 2.66707229e-01] [1.00000000e+00 0.00000000e+00 2.33008848e-64] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.66147766e-34] [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 8.30738829e-35] [8.30719581e-01 1.69280419e-01 1.29226040e-34] [1.69280419e-01 8.30719581e-01 4.43060709e-34] [8.30719581e-01 8.30719581e-01 3.69217257e-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 3.32295532e-34] [3.30719581e-01 6.69280419e-01 8.86121418e-34] [6.69280419e-01 3.30719581e-01 5.53825886e-35] [3.30719581e-01 3.30719581e-01 1.84608629e-34]] cellpar = Cell([[10.432502307714397, -7.964698874760992e-32, 2.1411585886183928e-31], [8.819400748704997e-32, 10.432502307714397, -2.7992474524504414e-18], [-5.892215354677684e-32, -2.799247452450273e-18, 10.432502307714397]]) forces = [[ 3.56154748e-10 5.35793829e-33 -2.14317532e-32] [-3.56154748e-10 -5.35793829e-33 3.21476297e-32] [ 3.01085143e-42 3.56154748e-10 -9.55633886e-29] [ 2.14317532e-32 -3.56154748e-10 9.55419568e-29] [-2.67896915e-32 -9.55874993e-29 3.56154748e-10] [-2.14317532e-32 9.55928572e-29 -3.56154748e-10] [ 3.56154748e-10 1.60738149e-32 -5.35793828e-33] [-3.56154748e-10 -2.67896914e-32 3.21476297e-32] [-1.07158766e-32 3.56154748e-10 -9.55714255e-29] [ 1.07158766e-32 -3.56154748e-10 9.55499937e-29] [-1.60738149e-32 -9.55687465e-29 3.56154748e-10] [-1.07158766e-32 9.55741045e-29 -3.56154748e-10] [ 3.56154748e-10 2.67896914e-32 -1.60738149e-32] [-3.56154748e-10 -3.21476297e-32 2.67896914e-32] [-8.03690743e-33 3.56154748e-10 -9.55633886e-29] [ 1.87527840e-32 -3.56154748e-10 9.55365989e-29] [-2.14317532e-32 -9.55741045e-29 3.56154748e-10] [-1.07158766e-32 9.55741045e-29 -3.56154748e-10] [ 3.56154748e-10 1.87527840e-32 -1.07158766e-32] [-3.56154748e-10 -8.03690743e-33 2.14317532e-32] [-2.14317532e-32 3.56154748e-10 -9.55633886e-29] [-3.01085143e-42 -3.56154748e-10 9.55312410e-29] [-2.27712377e-32 -9.55821414e-29 3.56154748e-10] [-9.37639201e-33 9.55901783e-29 -3.56154748e-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] [-2.48608337e-30 -1.62881324e-30 1.55380210e-30] [ 5.67941459e-31 -1.60738149e-31 6.22860326e-31] [-1.04814668e-30 -1.90742603e-30 -2.40035635e-30] [ 1.54308623e-30 8.49233219e-31 1.41449571e-30] [-7.28679608e-31 -3.42908051e-31 -2.14317532e-31] [ 1.26983137e-30 9.22235128e-31 -1.97172129e-30] [ 1.54308623e-30 1.52433344e-30 1.71454025e-31] [-9.69786831e-31 -1.71454025e-31 -2.19005728e-30] [ 1.72467273e-11 1.72467273e-11 1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 -1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 -1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 -1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 1.72467273e-11 -1.72467273e-11] [-1.72467273e-11 -1.72467273e-11 -1.72467273e-11] [ 1.72467273e-11 -1.72467273e-11 1.72467273e-11] [-1.72467273e-11 1.72467273e-11 1.72467273e-11] [-1.84917080e-41 -6.59045330e-09 -6.59045330e-09] [ 9.29366857e-41 6.59045330e-09 -6.59045330e-09] [-9.29366857e-41 -6.59045330e-09 6.59045330e-09] [ 1.84917080e-41 6.59045330e-09 6.59045330e-09] [-6.59045330e-09 1.76832801e-27 -6.59045330e-09] [-6.59045330e-09 -1.76832801e-27 6.59045330e-09] [ 6.59045330e-09 1.76834944e-27 -6.59045330e-09] [ 6.59045330e-09 -1.76834944e-27 6.59045330e-09] [-6.59045330e-09 -6.59045330e-09 1.76833872e-27] [ 6.59045330e-09 -6.59045330e-09 1.76836015e-27] [-6.59045330e-09 6.59045330e-09 -1.76833872e-27] [ 6.59045330e-09 6.59045330e-09 -1.76834944e-27] [-1.84917080e-41 -6.59045330e-09 -6.59045330e-09] [ 9.29366857e-41 6.59045330e-09 -6.59045330e-09] [ 2.14317531e-32 -6.59045330e-09 6.59045330e-09] [ 1.84917080e-41 6.59045330e-09 6.59045330e-09] [-6.59045330e-09 1.76832801e-27 -6.59045330e-09] [-6.59045330e-09 -1.76832801e-27 6.59045330e-09] [ 6.59045330e-09 1.76834944e-27 -6.59045330e-09] [ 6.59045330e-09 -1.76834944e-27 6.59045330e-09] [-6.59045330e-09 -6.59045330e-09 1.76834944e-27] [ 6.59045330e-09 -6.59045330e-09 1.76834944e-27] [-6.59045330e-09 6.59045330e-09 -1.76832801e-27] [ 6.59045330e-09 6.59045330e-09 -1.76834944e-27] [-1.84917080e-41 -6.59045330e-09 -6.59045330e-09] [-2.67896905e-33 6.59045330e-09 -6.59045330e-09] [ 2.67896905e-33 -6.59045330e-09 6.59045330e-09] [ 2.67896916e-33 6.59045330e-09 6.59045330e-09] [-6.59045330e-09 1.76833872e-27 -6.59045330e-09] [-6.59045330e-09 -1.76833872e-27 6.59045330e-09] [ 6.59045330e-09 1.76836015e-27 -6.59045330e-09] [ 6.59045330e-09 -1.76834944e-27 6.59045330e-09] [-6.59045330e-09 -6.59045330e-09 1.76832801e-27] [ 6.59045330e-09 -6.59045330e-09 1.76834944e-27] [-6.59045330e-09 6.59045330e-09 -1.76832801e-27] [ 6.59045330e-09 6.59045330e-09 -1.76834944e-27] [-2.67896916e-33 -6.59045330e-09 -6.59045330e-09] [ 5.35793838e-33 6.59045330e-09 -6.59045330e-09] [ 8.03690734e-33 -6.59045330e-09 6.59045330e-09] [-8.03690742e-33 6.59045330e-09 6.59045330e-09] [-6.59045330e-09 1.76832801e-27 -6.59045330e-09] [-6.59045330e-09 -1.76832801e-27 6.59045330e-09] [ 6.59045330e-09 1.76834944e-27 -6.59045330e-09] [ 6.59045330e-09 -1.76834944e-27 6.59045330e-09] [-6.59045330e-09 -6.59045330e-09 1.76833872e-27] [ 6.59045330e-09 -6.59045330e-09 1.76836015e-27] [-6.59045330e-09 6.59045330e-09 -1.76833872e-27] [ 6.59045330e-09 6.59045330e-09 -1.76834944e-27]] stress = [ 6.77606498e-11 6.77606498e-11 6.77606498e-11 -1.07929771e-27 -1.88752290e-35 1.97482371e-52] energy per atom = -4.839457407479964 =============================================== ==== 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 15:48:10 -547.106746 1.486978 BFGS: 1 15:48:11 -547.317212 1.484290 BFGS: 2 15:48:12 -547.702887 1.475351 BFGS: 3 15:48:13 -547.994442 1.464572 BFGS: 4 15:48:13 -548.226919 1.452831 BFGS: 5 15:48:14 -548.424060 1.440643 BFGS: 6 15:48:14 -548.601172 1.428311 BFGS: 7 15:48:15 -548.767631 1.415998 BFGS: 8 15:48:16 -548.928955 1.403783 BFGS: 9 15:48:17 -549.088266 1.391610 BFGS: 10 15:48:17 -549.247317 1.379476 BFGS: 11 15:48:18 -549.407089 1.367408 BFGS: 12 15:48:19 -549.568102 1.355417 BFGS: 13 15:48:19 -549.730603 1.343506 BFGS: 14 15:48:20 -549.894678 1.331675 BFGS: 15 15:48:21 -550.060322 1.319920 BFGS: 16 15:48:21 -550.227472 1.308236 BFGS: 17 15:48:22 -550.396038 1.296618 BFGS: 18 15:48:22 -550.565912 1.285060 BFGS: 19 15:48:23 -550.736975 1.273557 BFGS: 20 15:48:24 -550.909109 1.262102 BFGS: 21 15:48:25 -551.082191 1.250690 BFGS: 22 15:48:25 -551.256101 1.239317 BFGS: 23 15:48:26 -551.430720 1.227976 BFGS: 24 15:48:27 -551.605931 1.216663 BFGS: 25 15:48:28 -551.781619 1.205373 BFGS: 26 15:48:28 -551.957672 1.194101 BFGS: 27 15:48:29 -552.133980 1.182843 BFGS: 28 15:48:30 -552.310435 1.171594 BFGS: 29 15:48:31 -552.486930 1.160350 BFGS: 30 15:48:31 -552.663363 1.149106 BFGS: 31 15:48:32 -552.839631 1.137860 BFGS: 32 15:48:33 -553.015637 1.126606 BFGS: 33 15:48:33 -553.191282 1.115340 BFGS: 34 15:48:33 -553.366473 1.104060 BFGS: 35 15:48:34 -553.541118 1.092761 BFGS: 36 15:48:35 -553.715127 1.081440 BFGS: 37 15:48:35 -553.888415 1.070094 BFGS: 38 15:48:36 -554.060896 1.058719 BFGS: 39 15:48:37 -554.232489 1.047313 BFGS: 40 15:48:37 -554.403116 1.035872 BFGS: 41 15:48:38 -554.572702 1.024393 BFGS: 42 15:48:39 -554.741172 1.012874 BFGS: 43 15:48:39 -554.908458 1.001312 BFGS: 44 15:48:40 -555.074492 0.989704 BFGS: 45 15:48:40 -555.239210 0.978049 BFGS: 46 15:48:41 -555.402548 0.966344 BFGS: 47 15:48:41 -555.564449 0.954586 BFGS: 48 15:48:42 -555.724856 0.942775 BFGS: 49 15:48:42 -555.883715 0.930907 BFGS: 50 15:48:43 -556.040973 0.918982 BFGS: 51 15:48:43 -556.196583 0.906996 BFGS: 52 15:48:44 -556.350496 0.894950 BFGS: 53 15:48:44 -556.502668 0.882841 BFGS: 54 15:48:44 -556.653057 0.870668 BFGS: 55 15:48:45 -556.801621 0.858429 BFGS: 56 15:48:45 -556.948322 0.846124 BFGS: 57 15:48:46 -557.093123 0.833750 BFGS: 58 15:48:46 -557.235988 0.821308 BFGS: 59 15:48:47 -557.376882 0.808795 BFGS: 60 15:48:47 -557.515775 0.796211 BFGS: 61 15:48:47 -557.652635 0.783556 BFGS: 62 15:48:48 -557.787431 0.770827 BFGS: 63 15:48:48 -557.920136 0.758024 BFGS: 64 15:48:49 -558.050723 0.745149 BFGS: 65 15:48:49 -558.179166 0.732194 BFGS: 66 15:48:50 -558.305435 0.719153 BFGS: 67 15:48:50 -558.429499 0.706025 BFGS: 68 15:48:51 -558.551329 0.692809 BFGS: 69 15:48:51 -558.670895 0.679501 BFGS: 70 15:48:52 -558.788169 0.666102 BFGS: 71 15:48:52 -558.903122 0.652612 BFGS: 72 15:48:52 -559.015730 0.639029 BFGS: 73 15:48:53 -559.125967 0.625352 BFGS: 74 15:48:53 -559.233809 0.611582 BFGS: 75 15:48:54 -559.339234 0.597718 BFGS: 76 15:48:54 -559.442219 0.583759 BFGS: 77 15:48:55 -559.542743 0.569704 BFGS: 78 15:48:55 -559.640784 0.555554 BFGS: 79 15:48:56 -559.736324 0.541307 BFGS: 80 15:48:56 -559.829342 0.526964 BFGS: 81 15:48:56 -559.919819 0.512523 BFGS: 82 15:48:57 -560.007738 0.497985 BFGS: 83 15:48:57 -560.093081 0.483350 BFGS: 84 15:48:58 -560.175829 0.468616 BFGS: 85 15:48:58 -560.255967 0.453784 BFGS: 86 15:48:59 -560.333477 0.438854 BFGS: 87 15:48:59 -560.408344 0.423824 BFGS: 88 15:49:00 -560.480550 0.408696 BFGS: 89 15:49:00 -560.550081 0.393468 BFGS: 90 15:49:01 -560.616921 0.378140 BFGS: 91 15:49:02 -560.681055 0.362713 BFGS: 92 15:49:02 -560.742468 0.347186 BFGS: 93 15:49:02 -560.801145 0.331558 BFGS: 94 15:49:03 -560.857070 0.315830 BFGS: 95 15:49:03 -560.910231 0.300002 BFGS: 96 15:49:03 -560.960612 0.284073 BFGS: 97 15:49:03 -561.008199 0.268042 BFGS: 98 15:49:03 -561.052977 0.251912 BFGS: 99 15:49:03 -561.094935 0.235681 BFGS: 100 15:49:03 -561.134055 0.219337 BFGS: 101 15:49:04 -561.170321 0.202880 BFGS: 102 15:49:04 -561.203715 0.186309 BFGS: 103 15:49:04 -561.234221 0.169621 BFGS: 104 15:49:04 -561.261820 0.152814 BFGS: 105 15:49:04 -561.286495 0.135890 BFGS: 106 15:49:04 -561.308231 0.118846 BFGS: 107 15:49:04 -561.327011 0.101684 BFGS: 108 15:49:04 -561.342821 0.084402 BFGS: 109 15:49:04 -561.355645 0.066999 BFGS: 110 15:49:04 -561.365471 0.049475 BFGS: 111 15:49:05 -561.372289 0.031829 BFGS: 112 15:49:05 -561.376090 0.014060 BFGS: 113 15:49:05 -561.376969 0.005553 BFGS: 114 15:49:05 -561.376983 0.005137 BFGS: 115 15:49:05 -561.377056 0.001429 BFGS: 116 15:49:05 -561.377057 0.001208 BFGS: 117 15:49:05 -561.377059 0.000522 BFGS: 118 15:49:05 -561.377059 0.000461 BFGS: 119 15:49:06 -561.377059 0.000037 BFGS: 120 15:49:06 -561.377059 0.000007 BFGS: 121 15:49:06 -561.377059 0.000000 BFGS: 122 15:49:06 -561.377059 0.000000 Minimization converged after 122 steps. Maximum force component: 1.9578050890547995e-09 eV/Angstrom Maximum stress component: 5.327593224675874e-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 3.90392479e-34 0.00000000e+00] [2.66707229e-01 0.00000000e+00 3.56759794e-34] [1.00000000e+00 7.33292771e-01 5.90747612e-34] [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 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 1.47686903e-34] [7.66707229e-01 5.00000000e-01 1.47686903e-34] [5.00000000e-01 2.33292771e-01 4.06138983e-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 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 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 6.64591063e-34] [8.30719581e-01 1.69280419e-01 1.32918213e-33] [1.69280419e-01 8.30719581e-01 1.47686903e-34] [8.30719581e-01 8.30719581e-01 1.47686903e-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 1.47686903e-34] [3.30719581e-01 6.69280419e-01 4.43060709e-34] [6.69280419e-01 3.30719581e-01 0.00000000e+00] [3.30719581e-01 3.30719581e-01 0.00000000e+00]] cellpar = Cell([[10.432502307606601, 2.9780491074164207e-32, -2.205343791227943e-31], [-8.021693329803485e-32, 10.432502307606601, 1.42373080540248e-17], [9.990673395304874e-32, 1.4237308054024935e-17, 10.432502307606601]]) forces = [[ 7.95567360e-10 5.35793829e-33 -2.67896916e-33] [-7.95567360e-10 5.35793829e-33 -1.07158766e-32] [-1.07158766e-32 7.95567360e-10 1.08571929e-27] [ 1.07158766e-32 -7.95567360e-10 -1.08570288e-27] [ 2.14317532e-32 1.08572030e-27 7.95567360e-10] [-7.61874134e-42 -1.08572432e-27 -7.95567360e-10] [ 7.95567360e-10 1.94225263e-32 2.67896913e-33] [-7.95567360e-10 -8.03690744e-33 -4.01845370e-33] [-8.03690744e-33 7.95567360e-10 1.08572432e-27] [ 1.40645880e-32 -7.95567360e-10 -1.08570288e-27] [ 1.87527840e-32 1.08569485e-27 7.95567360e-10] [ 4.68819600e-33 -1.08571226e-27 -7.95567360e-10] [ 7.95567360e-10 1.67435572e-32 -3.34871145e-33] [-7.95567360e-10 2.67896914e-33 -1.07158766e-32] [-1.07158766e-32 7.95567360e-10 1.08572833e-27] [ 1.07158766e-32 -7.95567360e-10 -1.08571226e-27] [ 2.14317532e-32 1.08571360e-27 7.95567360e-10] [-7.61874134e-42 -1.08572499e-27 -7.95567360e-10] [ 7.95567360e-10 1.33948457e-32 2.00922684e-33] [-7.95567360e-10 -2.27101666e-42 5.69280945e-33] [-1.33948457e-32 7.95567360e-10 1.08572750e-27] [ 2.67896915e-33 -7.95567360e-10 -1.08570288e-27] [ 2.41107223e-32 1.08569887e-27 7.95567360e-10] [ 3.34871142e-33 -1.08571226e-27 -7.95567360e-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] [ 9.42997139e-31 -1.84313077e-30 2.73790647e-30] [-4.17919187e-31 5.30435891e-31 5.77853645e-30] [ 1.75740376e-30 -8.57270126e-31 -2.87185492e-30] [-1.71454025e-31 8.73343941e-31 -3.90057908e-30] [ 5.57225582e-31 -6.42952595e-31 -5.10075725e-30] [-3.42908051e-31 1.54308623e-30 -3.00044544e-30] [-2.57181038e-31 1.54844417e-30 3.07545658e-30] [-3.96487433e-31 -1.97172129e-30 5.20791602e-30] [ 1.95780509e-09 1.95780509e-09 1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 -1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 -1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 -1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 1.95780509e-09 -1.95780509e-09] [-1.95780509e-09 -1.95780509e-09 -1.95780509e-09] [ 1.95780509e-09 -1.95780509e-09 1.95780509e-09] [-1.95780509e-09 1.95780509e-09 1.95780509e-09] [-1.09103277e-42 -5.78076035e-10 -5.78076035e-10] [-9.98084374e-42 5.78076035e-10 -5.78076035e-10] [ 1.20553612e-32 -5.78076035e-10 5.78076035e-10] [-2.67896914e-33 5.78076035e-10 5.78076035e-10] [-5.78076035e-10 -7.88885610e-28 -5.78076035e-10] [-5.78076035e-10 7.88904363e-28 5.78076035e-10] [ 5.78076035e-10 -7.88909721e-28 -5.78076035e-10] [ 5.78076035e-10 7.88925795e-28 5.78076035e-10] [-5.78076035e-10 -5.78076035e-10 -7.88920437e-28] [ 5.78076035e-10 -5.78076035e-10 -7.88904363e-28] [-5.78076035e-10 5.78076035e-10 7.88907042e-28] [ 5.78076035e-10 5.78076035e-10 7.88899005e-28] [-1.09103277e-42 -5.78076035e-10 -5.78076035e-10] [-9.98084374e-42 5.78076035e-10 -5.78076035e-10] [ 8.03690745e-33 -5.78076035e-10 5.78076035e-10] [ 5.35793829e-33 5.78076035e-10 5.78076035e-10] [-5.78076035e-10 -7.88894987e-28 -5.78076035e-10] [-5.78076035e-10 7.88908381e-28 5.78076035e-10] [ 5.78076035e-10 -7.88891638e-28 -5.78076035e-10] [ 5.78076035e-10 7.88907042e-28 5.78076035e-10] [-5.78076035e-10 -5.78076035e-10 -7.88907042e-28] [ 5.78076035e-10 -5.78076035e-10 -7.88889629e-28] [-5.78076035e-10 5.78076035e-10 7.88907042e-28] [ 5.78076035e-10 5.78076035e-10 7.88896661e-28] [-1.09103277e-42 -5.78076035e-10 -5.78076035e-10] [-9.98084374e-42 5.78076035e-10 -5.78076035e-10] [ 2.14317532e-32 -5.78076035e-10 5.78076035e-10] [ 1.09103277e-42 5.78076035e-10 5.78076035e-10] [-5.78076035e-10 -7.88899005e-28 -5.78076035e-10] [-5.78076035e-10 7.88907042e-28 5.78076035e-10] [ 5.78076035e-10 -7.88899005e-28 -5.78076035e-10] [ 5.78076035e-10 7.88925795e-28 5.78076035e-10] [-5.78076035e-10 -5.78076035e-10 -7.88917758e-28] [ 5.78076035e-10 -5.78076035e-10 -7.88899005e-28] [-5.78076035e-10 5.78076035e-10 7.88917758e-28] [ 5.78076035e-10 5.78076035e-10 7.88904363e-28] [-1.09103277e-42 -5.78076035e-10 -5.78076035e-10] [-9.98084374e-42 5.78076035e-10 -5.78076035e-10] [ 1.07158766e-32 -5.78076035e-10 5.78076035e-10] [ 1.09103277e-42 5.78076035e-10 5.78076035e-10] [-5.78076035e-10 -7.88882931e-28 -5.78076035e-10] [-5.78076035e-10 7.88909721e-28 5.78076035e-10] [ 5.78076035e-10 -7.88909721e-28 -5.78076035e-10] [ 5.78076035e-10 7.88904363e-28 5.78076035e-10] [-5.78076035e-10 -5.78076035e-10 -7.88907042e-28] [ 5.78076035e-10 -5.78076035e-10 -7.88880252e-28] [-5.78076035e-10 5.78076035e-10 7.88901684e-28] [ 5.78076035e-10 5.78076035e-10 7.88885610e-28]] stress = [ 5.32759322e-11 5.32759322e-11 5.32759322e-11 -2.07549003e-26 1.51001832e-34 -4.09252500e-50] energy per atom = -4.839457407479947 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0