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: EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 ==== 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 14:22:11 -183.130685 0.482300 BFGS: 1 14:22:12 -183.157452 0.342447 BFGS: 2 14:22:12 -183.190200 0.364977 BFGS: 3 14:22:12 -183.196784 0.361522 BFGS: 4 14:22:12 -183.217349 0.331586 BFGS: 5 14:22:12 -183.230221 0.302567 BFGS: 6 14:22:12 -183.248668 0.261018 BFGS: 7 14:22:12 -183.266704 0.221025 BFGS: 8 14:22:12 -183.283667 0.182830 BFGS: 9 14:22:12 -183.298221 0.155321 BFGS: 10 14:22:12 -183.308877 0.106915 BFGS: 11 14:22:12 -183.314055 0.076201 BFGS: 12 14:22:12 -183.315856 0.070045 BFGS: 13 14:22:12 -183.318654 0.070494 BFGS: 14 14:22:12 -183.319925 0.067364 BFGS: 15 14:22:12 -183.320965 0.055416 BFGS: 16 14:22:12 -183.321516 0.049359 BFGS: 17 14:22:12 -183.321890 0.044148 BFGS: 18 14:22:12 -183.322188 0.044121 BFGS: 19 14:22:12 -183.322600 0.044061 BFGS: 20 14:22:12 -183.323281 0.041334 BFGS: 21 14:22:12 -183.324478 0.053464 BFGS: 22 14:22:12 -183.326244 0.057561 BFGS: 23 14:22:12 -183.328073 0.044665 BFGS: 24 14:22:13 -183.329251 0.037205 BFGS: 25 14:22:13 -183.329855 0.026779 BFGS: 26 14:22:13 -183.330233 0.024982 BFGS: 27 14:22:13 -183.330465 0.015736 BFGS: 28 14:22:13 -183.330542 0.005592 BFGS: 29 14:22:13 -183.330553 0.001575 BFGS: 30 14:22:13 -183.330553 0.000314 BFGS: 31 14:22:13 -183.330553 0.000083 BFGS: 32 14:22:13 -183.330553 0.000022 BFGS: 33 14:22:13 -183.330553 0.000007 BFGS: 34 14:22:13 -183.330553 0.000002 BFGS: 35 14:22:13 -183.330553 0.000000 BFGS: 36 14:22:13 -183.330553 0.000000 BFGS: 37 14:22:13 -183.330553 0.000000 BFGS: 38 14:22:13 -183.330553 0.000000 BFGS: 39 14:22:13 -183.330553 0.000000 BFGS: 40 14:22:13 -183.330553 0.000000 BFGS: 41 14:22:13 -183.330553 0.000000 Minimization converged after 41 steps. Maximum force component: 7.555125695652563e-09 eV/Angstrom Maximum stress component: 2.7028608563044127e-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 6.13556277e-01] [6.66666663e-01 3.33333337e-01 6.13556277e-01] [6.66666663e-01 3.33333337e-01 3.86443723e-01] [3.33333330e-01 6.66666670e-01 3.86443723e-01] [7.61463353e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.61463359e-01 3.73028823e-36] [2.38536641e-01 2.38536647e-01 0.00000000e+00] [2.38536641e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.38536647e-01 3.52838338e-36] [7.61463353e-01 7.61463359e-01 4.42736116e-36] [8.67342262e-01 7.34684535e-01 5.00000000e-01] [2.65315465e-01 1.32657738e-01 5.00000000e-01] [8.67342262e-01 1.32657738e-01 5.00000000e-01] [1.32657731e-01 2.65315472e-01 5.00000000e-01] [7.34684528e-01 8.67342269e-01 5.00000000e-01] [1.32657731e-01 8.67342269e-01 5.00000000e-01] [3.80460427e-01 3.33333361e-09 8.13891036e-01] [9.99999997e-01 3.80460434e-01 8.13891036e-01] [6.19539566e-01 6.19539573e-01 8.13891036e-01] [6.19539566e-01 3.33333361e-09 8.13891036e-01] [9.99999997e-01 6.19539573e-01 8.13891036e-01] [3.80460427e-01 3.80460434e-01 8.13891036e-01] [9.99999997e-01 3.80460434e-01 1.86108964e-01] [3.80460427e-01 3.33333361e-09 1.86108964e-01] [6.19539566e-01 6.19539573e-01 1.86108964e-01] [9.99999997e-01 6.19539573e-01 1.86108964e-01] [6.19539566e-01 3.33333361e-09 1.86108964e-01] [3.80460427e-01 3.80460434e-01 1.86108964e-01] [7.90270349e-01 5.80540707e-01 6.87906768e-01] [4.19459293e-01 2.09729651e-01 6.87906768e-01] [7.90270349e-01 2.09729651e-01 6.87906768e-01] [2.09729645e-01 4.19459299e-01 6.87906768e-01] [5.80540701e-01 7.90270355e-01 6.87906768e-01] [2.09729645e-01 7.90270355e-01 6.87906768e-01] [5.80540701e-01 7.90270355e-01 3.12093232e-01] [2.09729645e-01 4.19459299e-01 3.12093232e-01] [2.09729645e-01 7.90270355e-01 3.12093232e-01] [4.19459293e-01 2.09729651e-01 3.12093232e-01] [7.90270349e-01 5.80540707e-01 3.12093232e-01] [7.90270349e-01 2.09729651e-01 3.12093232e-01]] cellpar = Cell([[10.177248026870314, 7.618208422403335e-18, 2.8760728934486476e-38], [-5.088624013435157, 8.813755331884753, -6.715591567585484e-37], [4.878601249249148e-37, -2.78055970639986e-36, 10.226059448460989]]) forces = [[ 8.36295114e-31 -4.34551688e-31 -5.84958705e-09] [ 1.67259023e-31 2.89701125e-31 -5.84958705e-09] [-9.19924625e-31 4.34551688e-31 5.84958705e-09] [-1.67259023e-31 -2.89701125e-31 5.84958705e-09] [-9.06732604e-10 -6.79027012e-28 -2.56241084e-48] [ 4.53366302e-10 -7.85253469e-10 5.98319488e-47] [ 4.53366302e-10 7.85253469e-10 -5.72695379e-47] [ 9.06732604e-10 6.79027012e-28 2.56241084e-48] [-4.53366302e-10 7.85253469e-10 -5.98319488e-47] [-4.53366302e-10 -7.85253469e-10 5.72695379e-47] [-1.27459348e-24 -7.55512570e-09 5.63331769e-46] [ 6.54293078e-09 3.77756285e-09 -2.63175674e-46] [-6.54293078e-09 3.77756285e-09 -3.00156095e-46] [ 1.27459348e-24 7.55512570e-09 -5.63331769e-46] [-6.54293078e-09 -3.77756285e-09 2.63175674e-46] [ 6.54293078e-09 -3.77756285e-09 3.00156095e-46] [ 1.14037593e-10 8.62322731e-29 6.93885519e-10] [-5.70187965e-11 9.87594524e-11 6.93885519e-10] [-5.70187965e-11 -9.87594524e-11 6.93885519e-10] [-1.14037593e-10 -8.55080203e-29 6.93885519e-10] [ 5.70187965e-11 -9.87594524e-11 6.93885519e-10] [ 5.70187965e-11 9.87594524e-11 6.93885519e-10] [-5.70187965e-11 9.87594524e-11 -6.93885519e-10] [ 1.14037593e-10 8.49286180e-29 -6.93885519e-10] [-5.70187965e-11 -9.87594524e-11 -6.93885519e-10] [ 5.70187965e-11 -9.87594524e-11 -6.93885519e-10] [-1.14037593e-10 -8.59425720e-29 -6.93885519e-10] [ 5.70187965e-11 9.87594524e-11 -6.93885519e-10] [ 3.63041348e-25 3.04544127e-09 -1.84926318e-09] [-2.63742950e-09 -1.52272063e-09 -1.84926318e-09] [ 2.63742950e-09 -1.52272063e-09 -1.84926318e-09] [ 5.05489580e-26 -3.04544127e-09 -1.84926318e-09] [ 2.63742950e-09 1.52272063e-09 -1.84926318e-09] [-2.63742950e-09 1.52272063e-09 -1.84926318e-09] [ 2.63742950e-09 1.52272063e-09 1.84926318e-09] [-8.89192739e-25 -3.04544127e-09 1.84926318e-09] [-2.63742950e-09 1.52272063e-09 1.84926318e-09] [-2.63742950e-09 -1.52272063e-09 1.84926318e-09] [-5.05489580e-26 3.04544127e-09 1.84926318e-09] [ 2.63742950e-09 -1.52272063e-09 1.84926318e-09]] stress = [-2.48149437e-11 -2.48149437e-11 2.70286086e-11 5.47030004e-34 -4.85864992e-48 1.22226654e-26] energy per atom = -4.583263827390207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0