element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:56:42 -487.414601 0.448926 BFGS: 1 16:56:42 -487.522887 0.434510 BFGS: 2 16:56:42 -487.730556 0.375105 BFGS: 3 16:56:42 -487.753622 0.365238 BFGS: 4 16:56:43 -487.809487 0.332594 BFGS: 5 16:56:43 -487.818240 0.326863 BFGS: 6 16:56:44 -487.840779 0.309896 BFGS: 7 16:56:44 -487.865323 0.288419 BFGS: 8 16:56:44 -487.889044 0.267529 BFGS: 9 16:56:44 -487.911287 0.247468 BFGS: 10 16:56:44 -487.930876 0.228357 BFGS: 11 16:56:44 -487.948011 0.210132 BFGS: 12 16:56:44 -487.963914 0.192579 BFGS: 13 16:56:44 -487.979674 0.175432 BFGS: 14 16:56:44 -487.995713 0.158467 BFGS: 15 16:56:44 -488.011889 0.141530 BFGS: 16 16:56:44 -488.027706 0.124519 BFGS: 17 16:56:45 -488.042428 0.107354 BFGS: 18 16:56:45 -488.055121 0.089951 BFGS: 19 16:56:45 -488.064645 0.074332 BFGS: 20 16:56:45 -488.068962 0.072776 BFGS: 21 16:56:45 -488.072030 0.060033 BFGS: 22 16:56:45 -488.075406 0.059716 BFGS: 23 16:56:45 -488.078305 0.062690 BFGS: 24 16:56:45 -488.082171 0.071239 BFGS: 25 16:56:45 -488.086379 0.063707 BFGS: 26 16:56:45 -488.089803 0.044974 BFGS: 27 16:56:45 -488.091662 0.050747 BFGS: 28 16:56:45 -488.092607 0.051771 BFGS: 29 16:56:45 -488.093157 0.050326 BFGS: 30 16:56:45 -488.093468 0.048473 BFGS: 31 16:56:46 -488.093656 0.047478 BFGS: 32 16:56:46 -488.093862 0.047143 BFGS: 33 16:56:46 -488.094221 0.047291 BFGS: 34 16:56:46 -488.094871 0.047825 BFGS: 35 16:56:46 -488.095935 0.048162 BFGS: 36 16:56:46 -488.097339 0.047042 BFGS: 37 16:56:46 -488.098739 0.043539 BFGS: 38 16:56:46 -488.099847 0.038508 BFGS: 39 16:56:46 -488.100730 0.033456 BFGS: 40 16:56:46 -488.101615 0.028764 BFGS: 41 16:56:46 -488.102607 0.032550 BFGS: 42 16:56:46 -488.103646 0.032751 BFGS: 43 16:56:46 -488.104624 0.034402 BFGS: 44 16:56:47 -488.105450 0.031904 BFGS: 45 16:56:47 -488.106052 0.026281 BFGS: 46 16:56:47 -488.106452 0.020363 BFGS: 47 16:56:47 -488.106775 0.016842 BFGS: 48 16:56:48 -488.107157 0.017424 BFGS: 49 16:56:48 -488.107659 0.023890 BFGS: 50 16:56:48 -488.108164 0.021914 BFGS: 51 16:56:48 -488.108461 0.011640 BFGS: 52 16:56:49 -488.108560 0.006326 BFGS: 53 16:56:49 -488.108589 0.004405 BFGS: 54 16:56:49 -488.108604 0.002260 BFGS: 55 16:56:50 -488.108610 0.001253 BFGS: 56 16:56:50 -488.108612 0.001195 BFGS: 57 16:56:50 -488.108613 0.001257 BFGS: 58 16:56:50 -488.108613 0.001239 BFGS: 59 16:56:50 -488.108614 0.001180 BFGS: 60 16:56:50 -488.108614 0.001114 BFGS: 61 16:56:50 -488.108615 0.001072 BFGS: 62 16:56:51 -488.108615 0.001082 BFGS: 63 16:56:51 -488.108615 0.001134 BFGS: 64 16:56:51 -488.108615 0.001182 BFGS: 65 16:56:51 -488.108615 0.001211 BFGS: 66 16:56:51 -488.108616 0.001219 BFGS: 67 16:56:51 -488.108616 0.001189 BFGS: 68 16:56:51 -488.108617 0.001093 BFGS: 69 16:56:51 -488.108618 0.001228 BFGS: 70 16:56:51 -488.108619 0.001385 BFGS: 71 16:56:51 -488.108622 0.001289 BFGS: 72 16:56:51 -488.108624 0.001022 BFGS: 73 16:56:51 -488.108625 0.000498 BFGS: 74 16:56:52 -488.108625 0.000237 BFGS: 75 16:56:52 -488.108625 0.000187 BFGS: 76 16:56:52 -488.108625 0.000096 BFGS: 77 16:56:52 -488.108625 0.000055 BFGS: 78 16:56:52 -488.108625 0.000025 BFGS: 79 16:56:52 -488.108625 0.000013 BFGS: 80 16:56:52 -488.108625 0.000006 BFGS: 81 16:56:52 -488.108625 0.000003 BFGS: 82 16:56:52 -488.108625 0.000002 BFGS: 83 16:56:52 -488.108625 0.000001 BFGS: 84 16:56:52 -488.108625 0.000000 BFGS: 85 16:56:52 -488.108625 0.000000 BFGS: 86 16:56:53 -488.108625 0.000000 BFGS: 87 16:56:53 -488.108625 0.000000 BFGS: 88 16:56:53 -488.108625 0.000000 Minimization converged after 88 steps. Maximum force component: 7.502296154107692e-09 eV/Angstrom Maximum stress component: 7.817529622254698e-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'] basis = [[8.93963454e-36 1.44980498e-01 2.50000000e-01] [4.29327619e-36 8.55019502e-01 7.50000000e-01] [5.00000000e-01 6.44980498e-01 2.50000000e-01] [5.00000000e-01 3.55019502e-01 7.50000000e-01] [3.98189893e-01 1.38122874e-16 6.20600696e-37] [6.01810107e-01 1.38122874e-16 5.00000000e-01] [8.98189893e-01 5.00000000e-01 3.53842727e-37] [1.01810107e-01 5.00000000e-01 5.00000000e-01] [6.01810107e-01 1.38122874e-16 3.05720367e-37] [3.98189893e-01 1.38122874e-16 5.00000000e-01] [1.01810107e-01 5.00000000e-01 5.40543730e-37] [8.98189893e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.50615305e-01 5.58989630e-01] [0.00000000e+00 2.49384695e-01 5.89896296e-02] [3.92230839e-38 7.50615305e-01 9.41010370e-01] [9.47936708e-37 2.49384695e-01 4.41010370e-01] [5.00000000e-01 2.50615305e-01 5.58989630e-01] [5.00000000e-01 7.49384695e-01 5.89896296e-02] [5.00000000e-01 2.50615305e-01 9.41010370e-01] [5.00000000e-01 7.49384695e-01 4.41010370e-01] [7.47332381e-37 5.76976035e-01 6.31397887e-01] [0.00000000e+00 4.23023965e-01 1.31397887e-01] [5.74415216e-37 5.76976035e-01 8.68602113e-01] [0.00000000e+00 4.23023965e-01 3.68602113e-01] [5.00000000e-01 7.69760346e-02 6.31397887e-01] [5.00000000e-01 9.23023965e-01 1.31397887e-01] [5.00000000e-01 7.69760346e-02 8.68602113e-01] [5.00000000e-01 9.23023965e-01 3.68602113e-01] [1.16835670e-01 4.36253393e-02 2.50000000e-01] [8.83164330e-01 9.56374661e-01 7.50000000e-01] [8.83164330e-01 4.36253393e-02 2.50000000e-01] [1.16835670e-01 9.56374661e-01 7.50000000e-01] [6.16835670e-01 5.43625339e-01 2.50000000e-01] [3.83164330e-01 4.56374661e-01 7.50000000e-01] [3.83164330e-01 5.43625339e-01 2.50000000e-01] [6.16835670e-01 4.56374661e-01 7.50000000e-01] [4.28754229e-01 3.69580052e-01 2.50000000e-01] [5.71245771e-01 6.30419948e-01 7.50000000e-01] [5.71245771e-01 3.69580052e-01 2.50000000e-01] [4.28754229e-01 6.30419948e-01 7.50000000e-01] [9.28754229e-01 8.69580052e-01 2.50000000e-01] [7.12457712e-02 1.30419948e-01 7.50000000e-01] [7.12457712e-02 8.69580052e-01 2.50000000e-01] [9.28754229e-01 1.30419948e-01 7.50000000e-01] [6.20502599e-01 2.86249982e-01 4.41524655e-01] [3.79497401e-01 7.13750018e-01 9.41524655e-01] [3.79497401e-01 2.86249982e-01 5.84753453e-02] [6.20502599e-01 7.13750018e-01 5.58475345e-01] [1.20502599e-01 7.86249982e-01 4.41524655e-01] [8.79497401e-01 2.13750018e-01 9.41524655e-01] [8.79497401e-01 7.86249982e-01 5.84753453e-02] [1.20502599e-01 2.13750018e-01 5.58475345e-01] [3.79497401e-01 7.13750018e-01 5.58475345e-01] [6.20502599e-01 2.86249982e-01 5.84753453e-02] [6.20502599e-01 7.13750018e-01 9.41524655e-01] [3.79497401e-01 2.86249982e-01 4.41524655e-01] [8.79497401e-01 2.13750018e-01 5.58475345e-01] [1.20502599e-01 7.86249982e-01 5.84753453e-02] [1.20502599e-01 2.13750018e-01 9.41524655e-01] [8.79497401e-01 7.86249982e-01 4.41524655e-01] [6.75580865e-01 1.23444332e-01 3.71076264e-01] [3.24419135e-01 8.76555668e-01 8.71076264e-01] [3.24419135e-01 1.23444332e-01 1.28923736e-01] [6.75580865e-01 8.76555668e-01 6.28923736e-01] [1.75580865e-01 6.23444332e-01 3.71076264e-01] [8.24419135e-01 3.76555668e-01 8.71076264e-01] [8.24419135e-01 6.23444332e-01 1.28923736e-01] [1.75580865e-01 3.76555668e-01 6.28923736e-01] [3.24419135e-01 8.76555668e-01 6.28923736e-01] [6.75580865e-01 1.23444332e-01 1.28923736e-01] [6.75580865e-01 8.76555668e-01 8.71076264e-01] [3.24419135e-01 1.23444332e-01 3.71076264e-01] [8.24419135e-01 3.76555668e-01 6.28923736e-01] [1.75580865e-01 6.23444332e-01 1.28923736e-01] [1.75580865e-01 3.76555668e-01 8.71076264e-01] [8.24419135e-01 6.23444332e-01 3.71076264e-01] [8.07485638e-01 8.13970290e-02 4.41767410e-01] [1.92514362e-01 9.18602971e-01 9.41767410e-01] [1.92514362e-01 8.13970290e-02 5.82325895e-02] [8.07485638e-01 9.18602971e-01 5.58232590e-01] [3.07485638e-01 5.81397029e-01 4.41767410e-01] [6.92514362e-01 4.18602971e-01 9.41767410e-01] [6.92514362e-01 5.81397029e-01 5.82325895e-02] [3.07485638e-01 4.18602971e-01 5.58232590e-01] [1.92514362e-01 9.18602971e-01 5.58232590e-01] [8.07485638e-01 8.13970290e-02 5.82325895e-02] [8.07485638e-01 9.18602971e-01 9.41767410e-01] [1.92514362e-01 8.13970290e-02 4.41767410e-01] [6.92514362e-01 4.18602971e-01 5.58232590e-01] [3.07485638e-01 5.81397029e-01 5.82325895e-02] [3.07485638e-01 4.18602971e-01 9.41767410e-01] [6.92514362e-01 5.81397029e-01 4.41767410e-01]] cellpar = Cell([[16.835477332908134, 5.233297907352078e-37, 0.0], [-1.6867333626356273e-36, 12.959265728329168, 0.0], [0.0, 0.0, 10.163099016728001]]) forces = [[ 6.09529844e-46 -4.68305151e-09 0.00000000e+00] [-6.09529844e-46 4.68305151e-09 -7.82936669e-32] [-1.29695800e-32 -4.68305151e-09 0.00000000e+00] [ 1.29695800e-32 4.68305151e-09 -6.26349335e-32] [ 1.46472268e-10 4.55308157e-48 0.00000000e+00] [-1.46472268e-10 -4.55308157e-48 0.00000000e+00] [ 1.46472268e-10 4.55308157e-48 -1.25269867e-31] [-1.46472268e-10 -4.55308157e-48 0.00000000e+00] [-1.46472268e-10 -4.55308157e-48 0.00000000e+00] [ 1.46472268e-10 4.55308157e-48 0.00000000e+00] [-1.46472268e-10 -4.55308157e-48 1.25269867e-31] [ 1.46472268e-10 4.55308157e-48 0.00000000e+00] [ 9.76473010e-46 -7.50229615e-09 2.81960663e-09] [-9.76473010e-46 7.50229615e-09 2.81960663e-09] [ 9.76473010e-46 -7.50229615e-09 -2.81960663e-09] [-9.76473010e-46 7.50229615e-09 -2.81960663e-09] [ 9.76473010e-46 -7.50229615e-09 2.81960663e-09] [-9.76473010e-46 7.50229615e-09 2.81960663e-09] [ 9.76473010e-46 -7.50229615e-09 -2.81960663e-09] [-9.76473010e-46 7.50229615e-09 -2.81960663e-09] [-5.87803343e-46 4.51612560e-09 -5.88352121e-09] [ 1.62119750e-32 -4.51612560e-09 -5.88352121e-09] [ 4.15026559e-31 4.51612560e-09 5.88352121e-09] [-4.15026559e-31 -4.51612560e-09 5.88352121e-09] [-5.87803343e-46 4.51612560e-09 -5.88352121e-09] [ 5.87803343e-46 -4.51612560e-09 -5.88352121e-09] [ 4.15026559e-31 4.51612560e-09 5.88352121e-09] [-4.15026559e-31 -4.51612560e-09 5.88352121e-09] [-3.63664059e-09 -3.30166320e-10 5.01079468e-31] [ 3.63664059e-09 3.30166320e-10 -5.01079468e-31] [ 3.63664059e-09 -3.30166320e-10 0.00000000e+00] [-3.63664059e-09 3.30166320e-10 0.00000000e+00] [-3.63664059e-09 -3.30166320e-10 5.01079468e-31] [ 3.63664059e-09 3.30166320e-10 -5.01079468e-31] [ 3.63664059e-09 -3.30166320e-10 0.00000000e+00] [-3.63664059e-09 3.30166320e-10 0.00000000e+00] [ 1.68138128e-10 2.07315764e-09 -6.26349335e-32] [-1.68138128e-10 -2.07315764e-09 0.00000000e+00] [-1.68138128e-10 2.07315764e-09 7.82936669e-32] [ 1.68138128e-10 -2.07315764e-09 0.00000000e+00] [ 1.68138128e-10 2.07315764e-09 -7.82936669e-32] [-1.68138128e-10 -2.07315764e-09 0.00000000e+00] [-1.68138128e-10 2.07315764e-09 1.09611134e-31] [ 1.68138128e-10 -2.07315764e-09 0.00000000e+00] [ 2.60789042e-09 8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 -8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 -8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 -8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 -8.20804548e-11 1.77036660e-10] [-2.60789042e-09 -8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 -8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 -8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 8.20804548e-11 1.77036660e-10] [ 2.60789042e-09 -8.20804548e-11 -1.77036660e-10] [-2.60789042e-09 8.20804548e-11 -1.77036660e-10] [-1.82050096e-09 6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 -6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 6.51027589e-10 2.69453926e-10] [-1.82050096e-09 -6.51027589e-10 2.69453926e-10] [-1.82050096e-09 6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 -6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 6.51027589e-10 2.69453926e-10] [-1.82050096e-09 -6.51027589e-10 2.69453926e-10] [ 1.82050096e-09 -6.51027589e-10 2.69453926e-10] [-1.82050096e-09 6.51027589e-10 2.69453926e-10] [-1.82050096e-09 -6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 -6.51027589e-10 2.69453926e-10] [-1.82050096e-09 6.51027589e-10 2.69453926e-10] [-1.82050096e-09 -6.51027589e-10 -2.69453926e-10] [ 1.82050096e-09 6.51027589e-10 -2.69453926e-10] [ 5.40558080e-10 3.11273770e-10 1.99143625e-09] [-5.40558080e-10 -3.11273770e-10 1.99143625e-09] [-5.40558080e-10 3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 -3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 3.11273770e-10 1.99143625e-09] [-5.40558080e-10 -3.11273770e-10 1.99143625e-09] [-5.40558080e-10 3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 -3.11273770e-10 -1.99143625e-09] [-5.40558080e-10 -3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 -3.11273770e-10 1.99143625e-09] [-5.40558080e-10 3.11273770e-10 1.99143625e-09] [-5.40558080e-10 -3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 3.11273770e-10 -1.99143625e-09] [ 5.40558080e-10 -3.11273770e-10 1.99143625e-09] [-5.40558080e-10 3.11273770e-10 1.99143625e-09]] stress = [-9.16668757e-12 7.81752962e-11 -2.52630559e-11 0.00000000e+00 0.00000000e+00 -7.22715578e-48] energy per atom = -2.144571413897927 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0