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 18:08:15 -321.081357 0.986077 BFGS: 1 18:08:15 -321.917098 0.939103 BFGS: 2 18:08:15 -324.042572 0.870845 BFGS: 3 18:08:15 -325.450035 1.038617 BFGS: 4 18:08:16 -326.563441 1.122407 BFGS: 5 18:08:16 -327.568531 1.115917 BFGS: 6 18:08:16 -328.507753 1.014953 BFGS: 7 18:08:17 -329.374090 0.815029 BFGS: 8 18:08:17 -330.164260 0.543410 BFGS: 9 18:08:18 -330.906300 0.489351 BFGS: 10 18:08:19 -331.337104 0.543535 BFGS: 11 18:08:20 -331.463126 0.593426 BFGS: 12 18:08:21 -331.492141 0.601674 BFGS: 13 18:08:23 -331.585830 0.612038 BFGS: 14 18:08:24 -331.657992 0.609877 BFGS: 15 18:08:24 -331.724995 0.602190 BFGS: 16 18:08:25 -331.789439 0.591667 BFGS: 17 18:08:26 -331.852135 0.579592 BFGS: 18 18:08:28 -331.913602 0.566639 BFGS: 19 18:08:30 -331.974246 0.553177 BFGS: 20 18:08:31 -332.034361 0.539406 BFGS: 21 18:08:33 -332.094139 0.525443 BFGS: 22 18:08:34 -332.153687 0.511352 BFGS: 23 18:08:35 -332.213045 0.497177 BFGS: 24 18:08:36 -332.272207 0.482942 BFGS: 25 18:08:37 -332.331134 0.468668 BFGS: 26 18:08:38 -332.389761 0.454367 BFGS: 27 18:08:39 -332.448007 0.440052 BFGS: 28 18:08:41 -332.505779 0.425730 BFGS: 29 18:08:42 -332.562977 0.411409 BFGS: 30 18:08:43 -332.619495 0.397097 BFGS: 31 18:08:45 -332.675222 0.382798 BFGS: 32 18:08:46 -332.730049 0.368517 BFGS: 33 18:08:47 -332.783864 0.354261 BFGS: 34 18:08:48 -332.836558 0.340033 BFGS: 35 18:08:49 -332.888025 0.325837 BFGS: 36 18:08:50 -332.938160 0.311676 BFGS: 37 18:08:51 -332.986863 0.297556 BFGS: 38 18:08:52 -333.034038 0.283478 BFGS: 39 18:08:53 -333.079595 0.269445 BFGS: 40 18:08:54 -333.123448 0.255462 BFGS: 41 18:08:55 -333.165515 0.241530 BFGS: 42 18:08:56 -333.205722 0.227651 BFGS: 43 18:08:57 -333.243998 0.213829 BFGS: 44 18:08:58 -333.280280 0.200065 BFGS: 45 18:08:59 -333.314508 0.186361 BFGS: 46 18:09:00 -333.346628 0.172720 BFGS: 47 18:09:00 -333.376590 0.159142 BFGS: 48 18:09:01 -333.404351 0.145629 BFGS: 49 18:09:02 -333.429871 0.132182 BFGS: 50 18:09:03 -333.453113 0.118804 BFGS: 51 18:09:04 -333.474046 0.105494 BFGS: 52 18:09:05 -333.492643 0.092253 BFGS: 53 18:09:06 -333.508878 0.079082 BFGS: 54 18:09:08 -333.522729 0.065982 BFGS: 55 18:09:09 -333.534177 0.052951 BFGS: 56 18:09:10 -333.543203 0.039990 BFGS: 57 18:09:11 -333.549792 0.027096 BFGS: 58 18:09:11 -333.553924 0.014264 BFGS: 59 18:09:13 -333.555574 0.002427 BFGS: 60 18:09:14 -333.555606 0.000897 BFGS: 61 18:09:15 -333.555607 0.000742 BFGS: 62 18:09:16 -333.555612 0.000166 BFGS: 63 18:09:17 -333.555612 0.000096 BFGS: 64 18:09:18 -333.555612 0.000015 BFGS: 65 18:09:19 -333.555612 0.000004 BFGS: 66 18:09:20 -333.555612 0.000000 BFGS: 67 18:09:21 -333.555612 0.000000 BFGS: 68 18:09:22 -333.555612 0.000000 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