element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:40:26 -321.081357 0.9861 BFGS: 1 16:40:27 -321.917098 0.9391 BFGS: 2 16:40:28 -324.042572 0.8708 BFGS: 3 16:40:29 -325.450035 1.0386 BFGS: 4 16:40:30 -326.563441 1.1224 BFGS: 5 16:40:31 -327.568531 1.1159 BFGS: 6 16:40:32 -328.507753 1.0150 BFGS: 7 16:40:32 -329.374090 0.8150 BFGS: 8 16:40:33 -330.164260 0.5434 BFGS: 9 16:40:35 -330.906300 0.4894 BFGS: 10 16:40:37 -331.337104 0.5435 BFGS: 11 16:40:37 -331.463126 0.5934 BFGS: 12 16:40:38 -331.492141 0.6017 BFGS: 13 16:40:39 -331.585830 0.6120 BFGS: 14 16:40:40 -331.657992 0.6099 BFGS: 15 16:40:40 -331.724995 0.6022 BFGS: 16 16:40:41 -331.789439 0.5917 BFGS: 17 16:40:41 -331.852135 0.5796 BFGS: 18 16:40:42 -331.913602 0.5666 BFGS: 19 16:40:42 -331.974246 0.5532 BFGS: 20 16:40:43 -332.034361 0.5394 BFGS: 21 16:40:44 -332.094139 0.5254 BFGS: 22 16:40:45 -332.153687 0.5114 BFGS: 23 16:40:46 -332.213045 0.4972 BFGS: 24 16:40:47 -332.272207 0.4829 BFGS: 25 16:40:47 -332.331134 0.4687 BFGS: 26 16:40:48 -332.389761 0.4544 BFGS: 27 16:40:49 -332.448007 0.4401 BFGS: 28 16:40:49 -332.505779 0.4257 BFGS: 29 16:40:50 -332.562977 0.4114 BFGS: 30 16:40:51 -332.619495 0.3971 BFGS: 31 16:40:52 -332.675222 0.3828 BFGS: 32 16:40:53 -332.730049 0.3685 BFGS: 33 16:40:54 -332.783864 0.3543 BFGS: 34 16:40:55 -332.836558 0.3400 BFGS: 35 16:40:56 -332.888025 0.3258 BFGS: 36 16:40:57 -332.938160 0.3117 BFGS: 37 16:40:58 -332.986863 0.2976 BFGS: 38 16:40:59 -333.034038 0.2835 BFGS: 39 16:40:59 -333.079595 0.2694 BFGS: 40 16:41:00 -333.123448 0.2555 BFGS: 41 16:41:01 -333.165515 0.2415 BFGS: 42 16:41:02 -333.205722 0.2277 BFGS: 43 16:41:03 -333.243998 0.2138 BFGS: 44 16:41:04 -333.280280 0.2001 BFGS: 45 16:41:05 -333.314508 0.1864 BFGS: 46 16:41:05 -333.346628 0.1727 BFGS: 47 16:41:07 -333.376590 0.1591 BFGS: 48 16:41:07 -333.404351 0.1456 BFGS: 49 16:41:08 -333.429871 0.1322 BFGS: 50 16:41:09 -333.453113 0.1188 BFGS: 51 16:41:10 -333.474046 0.1055 BFGS: 52 16:41:11 -333.492643 0.0923 BFGS: 53 16:41:12 -333.508878 0.0791 BFGS: 54 16:41:13 -333.522729 0.0660 BFGS: 55 16:41:14 -333.534177 0.0530 BFGS: 56 16:41:14 -333.543203 0.0400 BFGS: 57 16:41:15 -333.549792 0.0271 BFGS: 58 16:41:16 -333.553924 0.0143 BFGS: 59 16:41:16 -333.555574 0.0024 BFGS: 60 16:41:17 -333.555606 0.0009 BFGS: 61 16:41:18 -333.555607 0.0007 BFGS: 62 16:41:18 -333.555612 0.0002 BFGS: 63 16:41:19 -333.555612 0.0001 BFGS: 64 16:41:19 -333.555612 0.0000 BFGS: 65 16:41:20 -333.555612 0.0000 BFGS: 66 16:41:21 -333.555612 0.0000 BFGS: 67 16:41:22 -333.555612 0.0000 BFGS: 68 16:41:23 -333.555612 0.0000 Minimization converged after 68 steps. Maximum force component: 3.2635773663700735e-09 eV/Angstrom Maximum stress component: 4.502775497155157e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.14902163e-34 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.07455663e-33] [5.00000000e-01 9.14341624e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03542831e-01 9.03542831e-01 9.03542831e-01] [9.64571694e-02 5.96457169e-01 4.03542831e-01] [5.96457169e-01 4.03542831e-01 9.64571694e-02] [4.03542831e-01 9.64571694e-02 5.96457169e-01] [6.53542831e-01 1.53542831e-01 8.46457169e-01] [3.46457169e-01 3.46457169e-01 3.46457169e-01] [1.53542831e-01 8.46457169e-01 6.53542831e-01] [8.46457169e-01 6.53542831e-01 1.53542831e-01] [1.53542831e-01 6.53542831e-01 8.46457169e-01] [6.53542831e-01 8.46457169e-01 1.53542831e-01] [8.46457169e-01 1.53542831e-01 6.53542831e-01] [5.96457169e-01 9.64571694e-02 4.03542831e-01] [9.64571694e-02 4.03542831e-01 5.96457169e-01] [4.03542831e-01 5.96457169e-01 9.64571694e-02] [9.03542831e-01 4.03542831e-01 4.03542831e-01] [9.64571694e-02 9.64571694e-02 9.03542831e-01] [5.96457169e-01 9.03542831e-01 5.96457169e-01] [6.53542831e-01 6.53542831e-01 3.46457169e-01] [3.46457169e-01 8.46457169e-01 8.46457169e-01] [1.53542831e-01 3.46457169e-01 1.53542831e-01] [1.53542831e-01 1.53542831e-01 3.46457169e-01] [6.53542831e-01 3.46457169e-01 6.53542831e-01] [5.96457169e-01 5.96457169e-01 9.03542831e-01] [9.64571694e-02 9.03542831e-01 9.64571694e-02] [4.03542831e-01 9.03542831e-01 4.03542831e-01] [9.03542831e-01 9.64571694e-02 9.64571694e-02] [8.46457169e-01 3.46457169e-01 8.46457169e-01] [3.46457169e-01 6.53542831e-01 6.53542831e-01] [3.46457169e-01 1.53542831e-01 1.53542831e-01] [9.03542831e-01 5.96457169e-01 5.96457169e-01] [4.03542831e-01 4.03542831e-01 9.03542831e-01] [8.46457169e-01 8.46457169e-01 3.46457169e-01] [4.37783698e-01 4.37783698e-01 2.56888217e-01] [5.62216302e-01 6.22163023e-02 7.56888217e-01] [6.22163023e-02 9.37783698e-01 7.43111783e-01] [9.37783698e-01 5.62216302e-01 2.43111783e-01] [2.56888217e-01 4.37783698e-01 4.37783698e-01] [7.56888217e-01 5.62216302e-01 6.22163023e-02] [7.43111783e-01 6.22163023e-02 9.37783698e-01] [2.43111783e-01 9.37783698e-01 5.62216302e-01] [4.37783698e-01 2.56888217e-01 4.37783698e-01] [6.22163023e-02 7.56888217e-01 5.62216302e-01] [9.37783698e-01 7.43111783e-01 6.22163023e-02] [5.62216302e-01 2.43111783e-01 9.37783698e-01] [1.87783698e-01 6.87783698e-01 4.93111783e-01] [8.12216302e-01 8.12216302e-01 9.93111783e-01] [6.87783698e-01 3.12216302e-01 6.88821679e-03] [3.12216302e-01 1.87783698e-01 5.06888217e-01] [1.87783698e-01 5.06888217e-01 3.12216302e-01] [3.12216302e-01 6.88821679e-03 6.87783698e-01] [8.12216302e-01 9.93111783e-01 8.12216302e-01] [6.87783698e-01 4.93111783e-01 1.87783698e-01] [6.88821679e-03 6.87783698e-01 3.12216302e-01] [5.06888217e-01 3.12216302e-01 1.87783698e-01] [4.93111783e-01 1.87783698e-01 6.87783698e-01] [9.93111783e-01 8.12216302e-01 8.12216302e-01] [6.87783698e-01 1.87783698e-01 4.93111783e-01] [1.87783698e-01 3.12216302e-01 5.06888217e-01] [3.12216302e-01 6.87783698e-01 6.88821679e-03] [4.93111783e-01 6.87783698e-01 1.87783698e-01] [5.06888217e-01 1.87783698e-01 3.12216302e-01] [6.88821679e-03 3.12216302e-01 6.87783698e-01] [1.87783698e-01 4.93111783e-01 6.87783698e-01] [3.12216302e-01 5.06888217e-01 1.87783698e-01] [6.87783698e-01 6.88821679e-03 3.12216302e-01] [6.22163023e-02 5.62216302e-01 7.56888217e-01] [5.62216302e-01 9.37783698e-01 2.43111783e-01] [9.37783698e-01 6.22163023e-02 7.43111783e-01] [6.22163023e-02 7.43111783e-01 9.37783698e-01] [9.37783698e-01 2.43111783e-01 5.62216302e-01] [5.62216302e-01 7.56888217e-01 6.22163023e-02] [2.43111783e-01 5.62216302e-01 9.37783698e-01] [7.43111783e-01 9.37783698e-01 6.22163023e-02] [7.56888217e-01 6.22163023e-02 5.62216302e-01] [4.37783698e-01 9.37783698e-01 7.56888217e-01] [5.62216302e-01 5.62216302e-01 2.56888217e-01] [6.22163023e-02 4.37783698e-01 2.43111783e-01] [2.56888217e-01 9.37783698e-01 9.37783698e-01] [7.43111783e-01 5.62216302e-01 4.37783698e-01] [2.43111783e-01 4.37783698e-01 6.22163023e-02] [4.37783698e-01 7.56888217e-01 9.37783698e-01] [6.22163023e-02 2.56888217e-01 6.22163023e-02] [5.62216302e-01 7.43111783e-01 4.37783698e-01] [1.87783698e-01 1.87783698e-01 9.93111783e-01] [8.12216302e-01 3.12216302e-01 4.93111783e-01] [6.87783698e-01 8.12216302e-01 5.06888217e-01] [1.87783698e-01 6.88821679e-03 8.12216302e-01] [8.12216302e-01 4.93111783e-01 3.12216302e-01] [6.87783698e-01 9.93111783e-01 6.87783698e-01] [6.88821679e-03 1.87783698e-01 8.12216302e-01] [5.06888217e-01 8.12216302e-01 6.87783698e-01] [9.93111783e-01 3.12216302e-01 3.12216302e-01] [6.87783698e-01 6.87783698e-01 9.93111783e-01] [1.87783698e-01 8.12216302e-01 6.88821679e-03] [5.06888217e-01 6.87783698e-01 8.12216302e-01] [6.88821679e-03 8.12216302e-01 1.87783698e-01] [1.87783698e-01 9.93111783e-01 1.87783698e-01] [6.87783698e-01 5.06888217e-01 8.12216302e-01] [6.22163023e-02 6.22163023e-02 2.56888217e-01] [5.62216302e-01 4.37783698e-01 7.43111783e-01] [6.22163023e-02 2.43111783e-01 4.37783698e-01] [5.62216302e-01 2.56888217e-01 5.62216302e-01] [2.43111783e-01 6.22163023e-02 4.37783698e-01] [7.43111783e-01 4.37783698e-01 5.62216302e-01] [9.37783698e-01 4.37783698e-01 7.56888217e-01] [4.37783698e-01 5.62216302e-01 7.43111783e-01] [7.56888217e-01 4.37783698e-01 9.37783698e-01] [2.56888217e-01 5.62216302e-01 5.62216302e-01] [9.37783698e-01 2.56888217e-01 9.37783698e-01] [4.37783698e-01 7.43111783e-01 5.62216302e-01] [3.12216302e-01 8.12216302e-01 4.93111783e-01] [8.12216302e-01 1.87783698e-01 6.88821679e-03] [8.12216302e-01 6.88821679e-03 1.87783698e-01] [3.12216302e-01 9.93111783e-01 3.12216302e-01] [9.93111783e-01 1.87783698e-01 1.87783698e-01] [4.93111783e-01 8.12216302e-01 3.12216302e-01] [8.12216302e-01 6.87783698e-01 5.06888217e-01] [9.93111783e-01 6.87783698e-01 6.87783698e-01] [8.12216302e-01 5.06888217e-01 6.87783698e-01] [4.37783698e-01 6.22163023e-02 2.43111783e-01] [4.37783698e-01 2.43111783e-01 6.22163023e-02] [2.56888217e-01 6.22163023e-02 6.22163023e-02] [9.37783698e-01 9.37783698e-01 2.56888217e-01] [7.56888217e-01 9.37783698e-01 4.37783698e-01] [9.37783698e-01 7.56888217e-01 4.37783698e-01] [3.12216302e-01 3.12216302e-01 9.93111783e-01] [3.12216302e-01 4.93111783e-01 8.12216302e-01] [4.93111783e-01 3.12216302e-01 8.12216302e-01]] cellpar = Cell([[15.039389481897292, -2.859733966567321e-32, -3.991675059472562e-32], [-1.4521802743634722e-32, 15.039389481897292, -3.94543596943575e-18], [6.33962429389112e-32, -3.945435969435797e-18, 15.039389481897292]]) forces = [[ 3.08957979e-31 -9.72625059e-50 3.70749575e-31] [ 1.85374788e-31 -6.79707554e-31 3.39853777e-31] [ 3.70749575e-31 1.23583192e-31 2.78062181e-31] [-6.17915958e-32 -2.16270585e-31 2.47166383e-31] [-4.63436969e-32 1.00411343e-31 4.47989070e-31] [ 1.54478990e-31 7.33775201e-31 4.63436969e-32] [-2.16270585e-31 6.48811756e-31 -2.93510080e-31] [ 2.31718484e-31 1.23583192e-31 -2.93510080e-31] [-3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 3.26357737e-09] [-3.26357737e-09 3.26357737e-09 3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 3.26357737e-09] [-3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 3.26357737e-09] [-3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 3.26357737e-09] [-3.26357737e-09 3.26357737e-09 3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 3.26357737e-09] [-3.26357737e-09 3.26357737e-09 -3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 3.26357737e-09] [-3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [-3.26357737e-09 3.26357737e-09 3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [-3.26357737e-09 3.26357737e-09 3.26357737e-09] [-3.26357737e-09 -3.26357737e-09 -3.26357737e-09] [ 3.26357737e-09 3.26357737e-09 3.26357737e-09] [-1.45623345e-09 -1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 1.45623345e-09 -1.69274357e-09] [ 1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 1.45623345e-09] [-1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 -1.45623345e-09 1.45623345e-09] [-1.45623345e-09 1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [ 1.45623345e-09 1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 1.69274357e-09] [-1.45623345e-09 1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 -1.69274357e-09 1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [ 1.69274357e-09 -1.45623345e-09 1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 1.45623345e-09 1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 1.69274357e-09] [-1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [ 1.69274357e-09 -1.45623345e-09 1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 1.45623345e-09 -1.69274357e-09] [ 1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 1.45623345e-09] [-1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 -1.45623345e-09 1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [ 1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 -1.45623345e-09 1.45623345e-09] [-1.45623345e-09 1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [ 1.45623345e-09 1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 1.45623345e-09 1.69274357e-09] [-1.45623345e-09 1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 -1.69274357e-09 1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [ 1.69274357e-09 -1.45623345e-09 1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 1.45623345e-09 1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.69274357e-09 -1.45623345e-09 1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 -1.69274357e-09] [ 1.45623345e-09 -1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 1.45623345e-09] [-1.69274357e-09 1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 -1.45623345e-09 1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 1.69274357e-09] [-1.45623345e-09 1.45623345e-09 -1.69274357e-09] [ 1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 1.45623345e-09] [-1.45623345e-09 1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 -1.69274357e-09 1.45623345e-09] [ 1.45623345e-09 1.45623345e-09 -1.69274357e-09] [ 1.45623345e-09 -1.45623345e-09 1.69274357e-09] [ 1.45623345e-09 1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 -1.69274357e-09 1.45623345e-09] [-1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [-1.69274357e-09 1.45623345e-09 1.45623345e-09] [ 1.45623345e-09 -1.45623345e-09 1.69274357e-09] [-1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [ 1.45623345e-09 1.69274357e-09 -1.45623345e-09] [-1.45623345e-09 1.45623345e-09 -1.69274357e-09] [-1.45623345e-09 -1.69274357e-09 1.45623345e-09] [ 1.69274357e-09 1.45623345e-09 1.45623345e-09] [-1.45623345e-09 -1.45623345e-09 1.69274357e-09] [ 1.69274357e-09 -1.45623345e-09 -1.45623345e-09] [-1.45623345e-09 1.69274357e-09 -1.45623345e-09] [ 1.45623345e-09 1.45623345e-09 -1.69274357e-09] [ 1.45623345e-09 -1.69274357e-09 1.45623345e-09] [-1.69274357e-09 1.45623345e-09 1.45623345e-09]] stress = [ 4.50277550e-11 4.50277550e-11 4.50277550e-11 -6.46997047e-27 -1.16256907e-33 8.03763311e-50] energy per atom = -2.4526147940420557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0