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 16:02:33 -321.081357 0.986077 BFGS: 1 16:02:34 -321.917098 0.939103 BFGS: 2 16:02:35 -324.042572 0.870845 BFGS: 3 16:02:36 -325.450035 1.038617 BFGS: 4 16:02:38 -326.563441 1.122407 BFGS: 5 16:02:39 -327.568531 1.115917 BFGS: 6 16:02:40 -328.507753 1.014953 BFGS: 7 16:02:41 -329.374090 0.815029 BFGS: 8 16:02:42 -330.164260 0.543410 BFGS: 9 16:02:43 -330.906300 0.489351 BFGS: 10 16:02:44 -331.337104 0.543535 BFGS: 11 16:02:45 -331.463126 0.593426 BFGS: 12 16:02:46 -331.492141 0.601674 BFGS: 13 16:02:46 -331.585830 0.612038 BFGS: 14 16:02:47 -331.657992 0.609877 BFGS: 15 16:02:47 -331.724995 0.602190 BFGS: 16 16:02:48 -331.789439 0.591667 BFGS: 17 16:02:49 -331.852135 0.579592 BFGS: 18 16:02:50 -331.913602 0.566639 BFGS: 19 16:02:50 -331.974246 0.553177 BFGS: 20 16:02:51 -332.034361 0.539406 BFGS: 21 16:02:51 -332.094139 0.525443 BFGS: 22 16:02:52 -332.153687 0.511352 BFGS: 23 16:02:53 -332.213045 0.497177 BFGS: 24 16:02:53 -332.272207 0.482942 BFGS: 25 16:02:54 -332.331134 0.468668 BFGS: 26 16:02:55 -332.389761 0.454367 BFGS: 27 16:02:56 -332.448007 0.440052 BFGS: 28 16:02:57 -332.505779 0.425730 BFGS: 29 16:02:58 -332.562977 0.411409 BFGS: 30 16:02:59 -332.619495 0.397097 BFGS: 31 16:03:00 -332.675222 0.382798 BFGS: 32 16:03:01 -332.730049 0.368517 BFGS: 33 16:03:02 -332.783864 0.354261 BFGS: 34 16:03:02 -332.836558 0.340033 BFGS: 35 16:03:03 -332.888025 0.325837 BFGS: 36 16:03:04 -332.938160 0.311676 BFGS: 37 16:03:04 -332.986863 0.297556 BFGS: 38 16:03:05 -333.034038 0.283478 BFGS: 39 16:03:06 -333.079595 0.269445 BFGS: 40 16:03:06 -333.123448 0.255462 BFGS: 41 16:03:07 -333.165515 0.241530 BFGS: 42 16:03:08 -333.205722 0.227651 BFGS: 43 16:03:08 -333.243998 0.213829 BFGS: 44 16:03:09 -333.280280 0.200065 BFGS: 45 16:03:09 -333.314508 0.186361 BFGS: 46 16:03:10 -333.346628 0.172720 BFGS: 47 16:03:11 -333.376590 0.159142 BFGS: 48 16:03:12 -333.404351 0.145629 BFGS: 49 16:03:12 -333.429871 0.132182 BFGS: 50 16:03:13 -333.453113 0.118804 BFGS: 51 16:03:14 -333.474046 0.105494 BFGS: 52 16:03:15 -333.492643 0.092253 BFGS: 53 16:03:15 -333.508878 0.079082 BFGS: 54 16:03:16 -333.522729 0.065982 BFGS: 55 16:03:17 -333.534177 0.052951 BFGS: 56 16:03:18 -333.543203 0.039990 BFGS: 57 16:03:19 -333.549792 0.027096 BFGS: 58 16:03:19 -333.553924 0.014264 BFGS: 59 16:03:20 -333.555574 0.002427 BFGS: 60 16:03:21 -333.555606 0.000897 BFGS: 61 16:03:22 -333.555607 0.000742 BFGS: 62 16:03:23 -333.555612 0.000166 BFGS: 63 16:03:23 -333.555612 0.000096 BFGS: 64 16:03:24 -333.555612 0.000015 BFGS: 65 16:03:24 -333.555612 0.000004 BFGS: 66 16:03:25 -333.555612 0.000000 BFGS: 67 16:03:25 -333.555612 0.000000 BFGS: 68 16:03:27 -333.555612 0.000000 Minimization converged after 68 steps. Maximum force component: 3.263578501115336e-09 eV/Angstrom Maximum stress component: 4.5028285791182285e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.70617012e-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([[15.039389481897297, -8.251638687969343e-33, -7.30109152725536e-33], [-9.808655668528334e-33, 15.039389481897297, 6.342885090914642e-19], [7.101774438986754e-33, 6.342885090914304e-19, 15.039389481897297]]) forces = [[-1.85374788e-31 -5.25228565e-31 -6.17915958e-32] [ 5.56124363e-31 -6.17915958e-31 5.56124363e-31] [ 2.47166383e-31 1.48299830e-30 -4.32541171e-31] [ 6.79707554e-31 8.03290746e-31 3.08957979e-31] [-3.70749575e-31 -1.51389410e-30 -5.40676464e-32] [ 4.17093272e-31 -1.23583192e-31 -5.21213966e-51] [-3.66887600e-31 -3.97783398e-31 -1.15859242e-31] [-6.17915958e-32 6.29501883e-31 -6.17915958e-32] [-3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 3.26357850e-09] [-3.26357850e-09 3.26357850e-09 3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 3.26357850e-09] [-3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 3.26357850e-09] [-3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 3.26357850e-09] [-3.26357850e-09 3.26357850e-09 3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 3.26357850e-09] [-3.26357850e-09 3.26357850e-09 -3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 3.26357850e-09] [-3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [-3.26357850e-09 3.26357850e-09 3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [-3.26357850e-09 3.26357850e-09 3.26357850e-09] [-3.26357850e-09 -3.26357850e-09 -3.26357850e-09] [ 3.26357850e-09 3.26357850e-09 3.26357850e-09] [-1.45623694e-09 -1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 1.45623694e-09 -1.69273851e-09] [ 1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 1.45623694e-09] [-1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 -1.45623694e-09 1.45623694e-09] [-1.45623694e-09 1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [ 1.45623694e-09 1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 1.69273851e-09] [-1.45623694e-09 1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 -1.69273851e-09 1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [ 1.69273851e-09 -1.45623694e-09 1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 1.45623694e-09 1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 1.69273851e-09] [-1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [ 1.69273851e-09 -1.45623694e-09 1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 1.45623694e-09 -1.69273851e-09] [ 1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 1.45623694e-09] [-1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 -1.45623694e-09 1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [ 1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 -1.45623694e-09 1.45623694e-09] [-1.45623694e-09 1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [ 1.45623694e-09 1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 1.45623694e-09 1.69273851e-09] [-1.45623694e-09 1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 -1.69273851e-09 1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [ 1.69273851e-09 -1.45623694e-09 1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 1.45623694e-09 1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.69273851e-09 -1.45623694e-09 1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 -1.69273851e-09] [ 1.45623694e-09 -1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 1.45623694e-09] [-1.69273851e-09 1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 -1.45623694e-09 1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 1.69273851e-09] [-1.45623694e-09 1.45623694e-09 -1.69273851e-09] [ 1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 1.45623694e-09] [-1.45623694e-09 1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 -1.69273851e-09 1.45623694e-09] [ 1.45623694e-09 1.45623694e-09 -1.69273851e-09] [ 1.45623694e-09 -1.45623694e-09 1.69273851e-09] [ 1.45623694e-09 1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 -1.69273851e-09 1.45623694e-09] [-1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [-1.69273851e-09 1.45623694e-09 1.45623694e-09] [ 1.45623694e-09 -1.45623694e-09 1.69273851e-09] [-1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [ 1.45623694e-09 1.69273851e-09 -1.45623694e-09] [-1.45623694e-09 1.45623694e-09 -1.69273851e-09] [-1.45623694e-09 -1.69273851e-09 1.45623694e-09] [ 1.69273851e-09 1.45623694e-09 1.45623694e-09] [-1.45623694e-09 -1.45623694e-09 1.69273851e-09] [ 1.69273851e-09 -1.45623694e-09 -1.45623694e-09] [-1.45623694e-09 1.69273851e-09 -1.45623694e-09] [ 1.45623694e-09 1.45623694e-09 -1.69273851e-09] [ 1.45623694e-09 -1.69273851e-09 1.45623694e-09] [-1.69273851e-09 1.45623694e-09 1.45623694e-09]] stress = [4.50282858e-11 4.50282858e-11 4.50282858e-11 3.51070450e-29 2.90642268e-34 4.76813211e-52] energy per atom = -2.4526147940420597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0