element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:08 -182.322248 0.3233 BFGS: 1 15:16:08 -182.336126 0.3185 BFGS: 2 15:16:08 -182.360233 0.2971 BFGS: 3 15:16:08 -182.367189 0.2873 BFGS: 4 15:16:08 -182.396283 0.2419 BFGS: 5 15:16:08 -182.419703 0.1995 BFGS: 6 15:16:08 -182.440870 0.2093 BFGS: 7 15:16:08 -182.460081 0.1917 BFGS: 8 15:16:08 -182.476468 0.1453 BFGS: 9 15:16:08 -182.487100 0.1184 BFGS: 10 15:16:08 -182.491081 0.0866 BFGS: 11 15:16:09 -182.493315 0.0347 BFGS: 12 15:16:09 -182.493924 0.0240 BFGS: 13 15:16:09 -182.494188 0.0145 BFGS: 14 15:16:09 -182.494262 0.0126 BFGS: 15 15:16:09 -182.494298 0.0114 BFGS: 16 15:16:09 -182.494328 0.0110 BFGS: 17 15:16:09 -182.494353 0.0114 BFGS: 18 15:16:09 -182.494369 0.0121 BFGS: 19 15:16:09 -182.494385 0.0128 BFGS: 20 15:16:09 -182.494408 0.0133 BFGS: 21 15:16:09 -182.494439 0.0132 BFGS: 22 15:16:09 -182.494473 0.0121 BFGS: 23 15:16:09 -182.494504 0.0105 BFGS: 24 15:16:10 -182.494542 0.0084 BFGS: 25 15:16:10 -182.494602 0.0105 BFGS: 26 15:16:10 -182.494685 0.0123 BFGS: 27 15:16:10 -182.494752 0.0082 BFGS: 28 15:16:10 -182.494775 0.0024 BFGS: 29 15:16:10 -182.494778 0.0004 BFGS: 30 15:16:10 -182.494778 0.0001 BFGS: 31 15:16:10 -182.494778 0.0001 BFGS: 32 15:16:10 -182.494778 0.0000 BFGS: 33 15:16:10 -182.494778 0.0000 BFGS: 34 15:16:10 -182.494778 0.0000 BFGS: 35 15:16:10 -182.494778 0.0000 BFGS: 36 15:16:11 -182.494778 0.0000 BFGS: 37 15:16:11 -182.494778 0.0000 BFGS: 38 15:16:11 -182.494778 0.0000 Minimization converged after 38 steps. Maximum force component: 3.7496632157645486e-09 eV/Angstrom Maximum stress component: 6.53058597651529e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.13142906e-01] [6.66666663e-01 3.33333337e-01 6.13142906e-01] [6.66666663e-01 3.33333337e-01 3.86857094e-01] [3.33333330e-01 6.66666670e-01 3.86857094e-01] [7.59550540e-01 3.33333361e-09 2.45046885e-36] [9.99999997e-01 7.59550547e-01 2.04036455e-36] [2.40449453e-01 2.40449460e-01 0.00000000e+00] [2.40449453e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.40449460e-01 4.38417487e-38] [7.59550540e-01 7.59550547e-01 2.89983392e-36] [8.67230163e-01 7.34460336e-01 5.00000000e-01] [2.65539664e-01 1.32769837e-01 5.00000000e-01] [8.67230163e-01 1.32769837e-01 5.00000000e-01] [1.32769830e-01 2.65539671e-01 5.00000000e-01] [7.34460329e-01 8.67230170e-01 5.00000000e-01] [1.32769830e-01 8.67230170e-01 5.00000000e-01] [3.80319567e-01 3.33333361e-09 8.13550098e-01] [9.99999997e-01 3.80319574e-01 8.13550098e-01] [6.19680426e-01 6.19680433e-01 8.13550098e-01] [6.19680426e-01 3.33333361e-09 8.13550098e-01] [9.99999997e-01 6.19680433e-01 8.13550098e-01] [3.80319567e-01 3.80319574e-01 8.13550098e-01] [9.99999997e-01 3.80319574e-01 1.86449902e-01] [3.80319567e-01 3.33333361e-09 1.86449902e-01] [6.19680426e-01 6.19680433e-01 1.86449902e-01] [9.99999997e-01 6.19680433e-01 1.86449902e-01] [6.19680426e-01 3.33333361e-09 1.86449902e-01] [3.80319567e-01 3.80319574e-01 1.86449902e-01] [7.90918616e-01 5.81837241e-01 6.87866581e-01] [4.18162759e-01 2.09081384e-01 6.87866581e-01] [7.90918616e-01 2.09081384e-01 6.87866581e-01] [2.09081378e-01 4.18162765e-01 6.87866581e-01] [5.81837235e-01 7.90918622e-01 6.87866581e-01] [2.09081378e-01 7.90918622e-01 6.87866581e-01] [5.81837235e-01 7.90918622e-01 3.12133419e-01] [2.09081378e-01 4.18162765e-01 3.12133419e-01] [2.09081378e-01 7.90918622e-01 3.12133419e-01] [4.18162759e-01 2.09081384e-01 3.12133419e-01] [7.90918616e-01 5.81837241e-01 3.12133419e-01] [7.90918616e-01 2.09081384e-01 3.12133419e-01]] cellpar = Cell([[10.139895416356644, 8.030255301845506e-18, 7.043390249404836e-38], [-5.069947708178322, 8.78140702228224, -1.722055251281917e-37], [-2.9805242300076855e-37, 3.593773340755012e-36, 10.286339152450152]]) forces = [[ 8.33225737e-32 1.44318931e-31 3.74966322e-09] [ 8.33225737e-32 7.21594655e-31 3.74966322e-09] [-6.66580590e-31 -1.31056050e-45 -3.74966322e-09] [ 8.33225737e-32 -4.32956793e-31 -3.74966322e-09] [ 2.14879915e-09 1.70202274e-27 1.49260228e-47] [-1.07439958e-09 1.86091465e-09 -3.64929884e-47] [-1.07439958e-09 -1.86091465e-09 2.15669657e-47] [-2.14879915e-09 -1.70173410e-27 -1.49260228e-47] [ 1.07439958e-09 -1.86091465e-09 -3.38103784e-31] [ 1.07439958e-09 1.86091465e-09 -2.15669657e-47] [ 6.28484232e-27 -5.51380761e-11 8.60145350e-49] [ 4.77509746e-11 2.75690381e-11 -9.83840969e-50] [-4.77509746e-11 2.75690381e-11 -7.61761253e-49] [ 1.90609997e-27 5.51380761e-11 -8.60145350e-49] [-4.77509746e-11 -2.75690381e-11 9.83840969e-50] [ 4.77509746e-11 -2.75690381e-11 7.61761253e-49] [-7.99235605e-10 -6.32374613e-28 -7.90104589e-10] [ 3.99617802e-10 -6.92158337e-10 -7.90104589e-10] [ 3.99617802e-10 6.92158337e-10 -7.90104589e-10] [ 7.99235605e-10 6.32374613e-28 -7.90104589e-10] [-3.99617802e-10 6.92158337e-10 -7.90104589e-10] [-3.99617802e-10 -6.92158337e-10 -7.90104589e-10] [ 3.99617802e-10 -6.92158337e-10 7.90104589e-10] [-7.99235605e-10 -6.32663251e-28 7.90104589e-10] [ 3.99617802e-10 6.92158337e-10 7.90104589e-10] [-3.99617802e-10 6.92158337e-10 7.90104589e-10] [ 7.99235605e-10 6.32951888e-28 7.90104589e-10] [-3.99617802e-10 -6.92158337e-10 7.90104589e-10] [-6.52964846e-26 2.57400142e-09 4.92146829e-10] [-2.22915062e-09 -1.28700071e-09 4.92146829e-10] [ 2.22915062e-09 -1.28700071e-09 4.92146829e-10] [-3.48293822e-25 -2.57400142e-09 4.92146829e-10] [ 2.22915062e-09 1.28700071e-09 4.92146829e-10] [-2.22915062e-09 1.28700071e-09 4.92146829e-10] [ 2.22915062e-09 1.28700071e-09 -4.92146829e-10] [ 6.52964846e-26 -2.57400142e-09 -4.92146829e-10] [-2.22915062e-09 1.28700071e-09 -4.92146829e-10] [-2.22915062e-09 -1.28700071e-09 -4.92146829e-10] [ 3.48293822e-25 2.57400142e-09 -4.92146829e-10] [ 2.22915062e-09 -1.28700071e-09 -4.92146829e-10]] stress = [ 2.00731734e-11 2.00731734e-11 6.53058598e-11 1.02342678e-33 -1.18175145e-34 -3.09684036e-27] energy per atom = -4.562369446371024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0