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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 14:22:32 -170.760734 0.302803 BFGS: 1 14:22:32 -170.773019 0.298630 BFGS: 2 14:22:32 -170.795942 0.278575 BFGS: 3 14:22:32 -170.801994 0.270183 BFGS: 4 14:22:32 -170.829380 0.227562 BFGS: 5 14:22:32 -170.851043 0.186244 BFGS: 6 14:22:32 -170.870551 0.195184 BFGS: 7 14:22:32 -170.888445 0.189883 BFGS: 8 14:22:32 -170.904051 0.143791 BFGS: 9 14:22:33 -170.914411 0.118531 BFGS: 10 14:22:33 -170.918478 0.084376 BFGS: 11 14:22:33 -170.920705 0.038128 BFGS: 12 14:22:33 -170.921415 0.026774 BFGS: 13 14:22:33 -170.921738 0.014600 BFGS: 14 14:22:33 -170.921824 0.011822 BFGS: 15 14:22:33 -170.921861 0.010718 BFGS: 16 14:22:33 -170.921891 0.010318 BFGS: 17 14:22:33 -170.921917 0.010656 BFGS: 18 14:22:33 -170.921933 0.011328 BFGS: 19 14:22:33 -170.921946 0.011894 BFGS: 20 14:22:33 -170.921965 0.012321 BFGS: 21 14:22:33 -170.921992 0.012341 BFGS: 22 14:22:33 -170.922022 0.011644 BFGS: 23 14:22:33 -170.922048 0.010422 BFGS: 24 14:22:33 -170.922076 0.008921 BFGS: 25 14:22:33 -170.922120 0.009098 BFGS: 26 14:22:33 -170.922191 0.012495 BFGS: 27 14:22:33 -170.922271 0.010860 BFGS: 28 14:22:33 -170.922314 0.004644 BFGS: 29 14:22:33 -170.922322 0.001018 BFGS: 30 14:22:33 -170.922323 0.000366 BFGS: 31 14:22:33 -170.922323 0.000159 BFGS: 32 14:22:33 -170.922323 0.000036 BFGS: 33 14:22:33 -170.922323 0.000007 BFGS: 34 14:22:33 -170.922323 0.000006 BFGS: 35 14:22:33 -170.922323 0.000003 BFGS: 36 14:22:33 -170.922323 0.000000 BFGS: 37 14:22:33 -170.922323 0.000000 BFGS: 38 14:22:33 -170.922323 0.000000 Minimization converged after 38 steps. Maximum force component: 4.684324786195086e-09 eV/Angstrom Maximum stress component: 1.4115777335310043e-10 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 9.44313855e-37] [9.99999997e-01 7.59550547e-01 1.39297976e-36] [2.40449453e-01 2.40449460e-01 0.00000000e+00] [2.40449453e-01 3.33333361e-09 2.28608208e-36] [9.99999997e-01 2.40449460e-01 0.00000000e+00] [7.59550540e-01 7.59550547e-01 3.38635918e-37] [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([[10.139895416345155, -2.454311947602568e-18, 7.30613808230864e-38], [-5.0699477081725774, 8.781407022272292, -2.6366423271241306e-37], [-3.4618654691035535e-37, -5.225082815543501e-36, 10.286339153097655]]) forces = [[ 3.33290295e-31 8.54881695e-46 -1.68311837e-09] [-6.66580590e-31 1.73182717e-30 -1.68311837e-09] [-1.49980633e-30 8.65913587e-31 1.68311837e-09] [-4.59529263e-47 -5.77275724e-31 1.68311837e-09] [ 1.43268346e-09 -3.46774004e-28 8.45259460e-32] [-7.16341729e-10 1.24074027e-09 -3.72535780e-47] [-7.16341729e-10 -1.24074027e-09 -8.45259460e-32] [-1.43268346e-09 3.46774004e-28 -1.03229696e-47] [ 7.16341729e-10 -1.24074027e-09 -1.69051892e-31] [ 7.16341729e-10 1.24074027e-09 8.45259460e-32] [-9.74004130e-26 -8.78559813e-10 -1.69051892e-31] [ 7.60855117e-10 4.39279906e-10 1.69051892e-31] [-7.60855117e-10 4.39279906e-10 -1.68443161e-47] [ 9.74004130e-26 8.78559813e-10 -8.45259460e-32] [-7.60855117e-10 -4.39279906e-10 8.45259460e-32] [ 7.60855117e-10 -4.39279906e-10 1.68443161e-47] [-2.84578270e-09 6.89096381e-28 -1.68382027e-10] [ 1.42289135e-09 -2.46452011e-09 -1.68382027e-10] [ 1.42289135e-09 2.46452011e-09 -1.68382027e-10] [ 2.84578270e-09 -6.88952063e-28 -1.68382027e-10] [-1.42289135e-09 2.46452011e-09 -1.68382027e-10] [-1.42289135e-09 -2.46452011e-09 -1.68382027e-10] [ 1.42289135e-09 -2.46452011e-09 1.68382027e-10] [-2.84578270e-09 6.88374787e-28 1.68382027e-10] [ 1.42289135e-09 2.46452011e-09 1.68382027e-10] [-1.42289135e-09 2.46452011e-09 1.68382027e-10] [ 2.84578270e-09 -6.87364554e-28 1.68382027e-10] [-1.42289135e-09 -2.46452011e-09 1.68382027e-10] [-1.22752485e-24 4.68432479e-09 1.01946881e-09] [-4.05674426e-09 -2.34216239e-09 1.01946881e-09] [ 4.05674426e-09 -2.34216239e-09 1.01946881e-09] [ 4.00344242e-25 -4.68432479e-09 1.01946881e-09] [ 4.05674426e-09 2.34216239e-09 1.01946881e-09] [-4.05674426e-09 2.34216239e-09 1.01946881e-09] [ 4.05674426e-09 2.34216239e-09 -1.01946881e-09] [ 4.00344242e-25 -4.68432479e-09 -1.01946881e-09] [-4.05674426e-09 2.34216239e-09 -1.01946881e-09] [-4.05674426e-09 -2.34216239e-09 -1.01946881e-09] [-4.00344242e-25 4.68432479e-09 -1.01946881e-09] [ 4.05674426e-09 -2.34216239e-09 -1.01946881e-09]] stress = [2.39828466e-11 2.39828466e-11 1.41157773e-10 4.54856346e-35 2.36350290e-34 6.00996325e-27] energy per atom = -4.273058070678866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0