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: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 15:57:21 -253.043953 1.073757 BFGS: 1 15:57:21 -253.208286 0.604240 BFGS: 2 15:57:22 -253.308154 0.287485 BFGS: 3 15:57:22 -253.329427 0.240359 BFGS: 4 15:57:22 -253.356958 0.161663 BFGS: 5 15:57:22 -253.371115 0.134488 BFGS: 6 15:57:22 -253.380384 0.110094 BFGS: 7 15:57:22 -253.385491 0.101742 BFGS: 8 15:57:22 -253.389366 0.064914 BFGS: 9 15:57:22 -253.391142 0.059339 BFGS: 10 15:57:22 -253.391890 0.059397 BFGS: 11 15:57:22 -253.392439 0.059649 BFGS: 12 15:57:22 -253.393072 0.059749 BFGS: 13 15:57:22 -253.393716 0.059236 BFGS: 14 15:57:22 -253.394392 0.057760 BFGS: 15 15:57:22 -253.395192 0.054984 BFGS: 16 15:57:22 -253.396188 0.050620 BFGS: 17 15:57:22 -253.397254 0.045474 BFGS: 18 15:57:22 -253.398268 0.040921 BFGS: 19 15:57:23 -253.399298 0.037274 BFGS: 20 15:57:23 -253.400424 0.048807 BFGS: 21 15:57:23 -253.401522 0.048847 BFGS: 22 15:57:23 -253.402448 0.032127 BFGS: 23 15:57:23 -253.403293 0.029340 BFGS: 24 15:57:23 -253.404308 0.039231 BFGS: 25 15:57:23 -253.405570 0.051117 BFGS: 26 15:57:23 -253.406693 0.038766 BFGS: 27 15:57:23 -253.407364 0.021202 BFGS: 28 15:57:23 -253.407789 0.022893 BFGS: 29 15:57:23 -253.408206 0.028848 BFGS: 30 15:57:23 -253.408596 0.027203 BFGS: 31 15:57:23 -253.408828 0.026024 BFGS: 32 15:57:23 -253.408930 0.025582 BFGS: 33 15:57:23 -253.408998 0.025074 BFGS: 34 15:57:24 -253.409078 0.024541 BFGS: 35 15:57:24 -253.409155 0.024200 BFGS: 36 15:57:24 -253.409217 0.024086 BFGS: 37 15:57:24 -253.409271 0.024000 BFGS: 38 15:57:24 -253.409333 0.023716 BFGS: 39 15:57:24 -253.409403 0.023060 BFGS: 40 15:57:24 -253.409483 0.021999 BFGS: 41 15:57:24 -253.409587 0.020460 BFGS: 42 15:57:24 -253.409755 0.018052 BFGS: 43 15:57:24 -253.410024 0.020611 BFGS: 44 15:57:24 -253.410367 0.022891 BFGS: 45 15:57:24 -253.410665 0.015043 BFGS: 46 15:57:24 -253.410857 0.010906 BFGS: 47 15:57:24 -253.410988 0.011178 BFGS: 48 15:57:25 -253.411092 0.010484 BFGS: 49 15:57:25 -253.411159 0.007229 BFGS: 50 15:57:25 -253.411196 0.005245 BFGS: 51 15:57:25 -253.411222 0.005307 BFGS: 52 15:57:25 -253.411244 0.005625 BFGS: 53 15:57:25 -253.411256 0.003321 BFGS: 54 15:57:26 -253.411259 0.001253 BFGS: 55 15:57:26 -253.411260 0.000756 BFGS: 56 15:57:26 -253.411260 0.000550 BFGS: 57 15:57:26 -253.411260 0.000330 BFGS: 58 15:57:26 -253.411260 0.000328 BFGS: 59 15:57:26 -253.411260 0.000319 BFGS: 60 15:57:26 -253.411260 0.000508 BFGS: 61 15:57:27 -253.411260 0.000541 BFGS: 62 15:57:27 -253.411260 0.000310 BFGS: 63 15:57:27 -253.411260 0.000279 BFGS: 64 15:57:27 -253.411260 0.000283 BFGS: 65 15:57:27 -253.411260 0.000283 BFGS: 66 15:57:27 -253.411260 0.000281 BFGS: 67 15:57:27 -253.411260 0.000275 BFGS: 68 15:57:27 -253.411260 0.000265 BFGS: 69 15:57:27 -253.411260 0.000248 BFGS: 70 15:57:28 -253.411261 0.000436 BFGS: 71 15:57:28 -253.411261 0.000614 BFGS: 72 15:57:28 -253.411261 0.000627 BFGS: 73 15:57:28 -253.411261 0.000373 BFGS: 74 15:57:28 -253.411261 0.000134 BFGS: 75 15:57:28 -253.411261 0.000098 BFGS: 76 15:57:28 -253.411261 0.000072 BFGS: 77 15:57:29 -253.411261 0.000035 BFGS: 78 15:57:29 -253.411261 0.000025 BFGS: 79 15:57:29 -253.411261 0.000017 BFGS: 80 15:57:29 -253.411261 0.000014 BFGS: 81 15:57:29 -253.411261 0.000006 BFGS: 82 15:57:29 -253.411261 0.000001 BFGS: 83 15:57:29 -253.411261 0.000001 BFGS: 84 15:57:29 -253.411261 0.000000 BFGS: 85 15:57:29 -253.411261 0.000000 BFGS: 86 15:57:30 -253.411261 0.000000 BFGS: 87 15:57:30 -253.411261 0.000000 BFGS: 88 15:57:30 -253.411261 0.000000 Minimization converged after 88 steps. Maximum force component: 7.596739798608447e-09 eV/Angstrom Maximum stress component: 1.464983953464783e-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 = [[3.40305615e-36 1.43876734e-01 2.50000000e-01] [0.00000000e+00 8.56123266e-01 7.50000000e-01] [5.00000000e-01 6.43876734e-01 2.50000000e-01] [5.00000000e-01 3.56123266e-01 7.50000000e-01] [3.97632604e-01 1.38122874e-16 3.11710850e-37] [6.02367396e-01 1.38122874e-16 5.00000000e-01] [8.97632604e-01 5.00000000e-01 0.00000000e+00] [1.02367396e-01 5.00000000e-01 5.00000000e-01] [6.02367396e-01 1.38122874e-16 2.21139875e-37] [3.97632604e-01 1.38122874e-16 5.00000000e-01] [1.02367396e-01 5.00000000e-01 3.26108923e-37] [8.97632604e-01 5.00000000e-01 5.00000000e-01] [7.31013688e-39 7.54607141e-01 5.60343028e-01] [7.75612871e-38 2.45392859e-01 6.03430282e-02] [0.00000000e+00 7.54607141e-01 9.39656972e-01] [0.00000000e+00 2.45392859e-01 4.39656972e-01] [5.00000000e-01 2.54607141e-01 5.60343028e-01] [5.00000000e-01 7.45392859e-01 6.03430282e-02] [5.00000000e-01 2.54607141e-01 9.39656972e-01] [5.00000000e-01 7.45392859e-01 4.39656972e-01] [0.00000000e+00 5.84102625e-01 6.30331763e-01] [0.00000000e+00 4.15897375e-01 1.30331763e-01] [0.00000000e+00 5.84102625e-01 8.69668237e-01] [0.00000000e+00 4.15897375e-01 3.69668237e-01] [5.00000000e-01 8.41026251e-02 6.30331763e-01] [5.00000000e-01 9.15897375e-01 1.30331763e-01] [5.00000000e-01 8.41026251e-02 8.69668237e-01] [5.00000000e-01 9.15897375e-01 3.69668237e-01] [1.15798751e-01 4.40310102e-02 2.50000000e-01] [8.84201249e-01 9.55968990e-01 7.50000000e-01] [8.84201249e-01 4.40310102e-02 2.50000000e-01] [1.15798751e-01 9.55968990e-01 7.50000000e-01] [6.15798751e-01 5.44031010e-01 2.50000000e-01] [3.84201249e-01 4.55968990e-01 7.50000000e-01] [3.84201249e-01 5.44031010e-01 2.50000000e-01] [6.15798751e-01 4.55968990e-01 7.50000000e-01] [4.29155667e-01 3.71849830e-01 2.50000000e-01] [5.70844333e-01 6.28150170e-01 7.50000000e-01] [5.70844333e-01 3.71849830e-01 2.50000000e-01] [4.29155667e-01 6.28150170e-01 7.50000000e-01] [9.29155667e-01 8.71849830e-01 2.50000000e-01] [7.08443329e-02 1.28150170e-01 7.50000000e-01] [7.08443329e-02 8.71849830e-01 2.50000000e-01] [9.29155667e-01 1.28150170e-01 7.50000000e-01] [6.18724670e-01 2.88317854e-01 4.39883514e-01] [3.81275330e-01 7.11682146e-01 9.39883514e-01] [3.81275330e-01 2.88317854e-01 6.01164855e-02] [6.18724670e-01 7.11682146e-01 5.60116486e-01] [1.18724670e-01 7.88317854e-01 4.39883514e-01] [8.81275330e-01 2.11682146e-01 9.39883514e-01] [8.81275330e-01 7.88317854e-01 6.01164855e-02] [1.18724670e-01 2.11682146e-01 5.60116486e-01] [3.81275330e-01 7.11682146e-01 5.60116486e-01] [6.18724670e-01 2.88317854e-01 6.01164855e-02] [6.18724670e-01 7.11682146e-01 9.39883514e-01] [3.81275330e-01 2.88317854e-01 4.39883514e-01] [8.81275330e-01 2.11682146e-01 5.60116486e-01] [1.18724670e-01 7.88317854e-01 6.01164855e-02] [1.18724670e-01 2.11682146e-01 9.39883514e-01] [8.81275330e-01 7.88317854e-01 4.39883514e-01] [6.76571842e-01 1.24495574e-01 3.72450111e-01] [3.23428158e-01 8.75504426e-01 8.72450111e-01] [3.23428158e-01 1.24495574e-01 1.27549889e-01] [6.76571842e-01 8.75504426e-01 6.27549889e-01] [1.76571842e-01 6.24495574e-01 3.72450111e-01] [8.23428158e-01 3.75504426e-01 8.72450111e-01] [8.23428158e-01 6.24495574e-01 1.27549889e-01] [1.76571842e-01 3.75504426e-01 6.27549889e-01] [3.23428158e-01 8.75504426e-01 6.27549889e-01] [6.76571842e-01 1.24495574e-01 1.27549889e-01] [6.76571842e-01 8.75504426e-01 8.72450111e-01] [3.23428158e-01 1.24495574e-01 3.72450111e-01] [8.23428158e-01 3.75504426e-01 6.27549889e-01] [1.76571842e-01 6.24495574e-01 1.27549889e-01] [1.76571842e-01 3.75504426e-01 8.72450111e-01] [8.23428158e-01 6.24495574e-01 3.72450111e-01] [8.08605630e-01 8.09560407e-02 4.40866295e-01] [1.91394370e-01 9.19043959e-01 9.40866295e-01] [1.91394370e-01 8.09560407e-02 5.91337050e-02] [8.08605630e-01 9.19043959e-01 5.59133705e-01] [3.08605630e-01 5.80956041e-01 4.40866295e-01] [6.91394370e-01 4.19043959e-01 9.40866295e-01] [6.91394370e-01 5.80956041e-01 5.91337050e-02] [3.08605630e-01 4.19043959e-01 5.59133705e-01] [1.91394370e-01 9.19043959e-01 5.59133705e-01] [8.08605630e-01 8.09560407e-02 5.91337050e-02] [8.08605630e-01 9.19043959e-01 9.40866295e-01] [1.91394370e-01 8.09560407e-02 4.40866295e-01] [6.91394370e-01 4.19043959e-01 5.59133705e-01] [3.08605630e-01 5.80956041e-01 5.91337050e-02] [3.08605630e-01 4.19043959e-01 9.40866295e-01] [6.91394370e-01 5.80956041e-01 4.40866295e-01]] cellpar = Cell([[16.779373595520447, -2.3268510664408406e-37, 0.0], [1.1890468251681754e-36, 12.91143838771938, 0.0], [0.0, 0.0, 10.060749435719476]]) forces = [[-6.99602869e-46 -7.59673980e-09 4.96033244e-31] [ 6.99602869e-46 7.59673980e-09 -4.96033244e-31] [-6.99602869e-46 -7.59673980e-09 0.00000000e+00] [ 6.99602869e-46 7.59673980e-09 -2.48016622e-31] [ 2.13147873e-10 -3.18291530e-31 -1.24008311e-31] [-2.13147873e-10 2.95579184e-48 0.00000000e+00] [ 2.13147873e-10 -2.95579184e-48 -2.48016622e-31] [-2.13147873e-10 2.95579184e-48 0.00000000e+00] [-2.13147873e-10 3.18291530e-31 1.24008311e-31] [ 2.13147873e-10 -2.95579184e-48 0.00000000e+00] [-2.13147873e-10 2.95579184e-48 2.48016622e-31] [ 2.13147873e-10 -2.95579184e-48 0.00000000e+00] [-4.96785768e-46 -5.39442072e-09 -1.58661914e-09] [-5.17054369e-32 5.39442072e-09 -1.58661914e-09] [-4.96785768e-46 -5.39442072e-09 1.58661914e-09] [ 4.96785768e-46 5.39442072e-09 1.58661914e-09] [-4.96785768e-46 -5.39442072e-09 -1.58661914e-09] [ 4.96785768e-46 5.39442072e-09 -1.58661914e-09] [-4.96785768e-46 -5.39442072e-09 1.58661914e-09] [ 4.96785768e-46 5.39442072e-09 1.58661914e-09] [ 2.09609939e-46 2.27608009e-09 -1.74146972e-09] [-2.09609939e-46 -2.27608009e-09 -1.74146972e-09] [ 2.09609939e-46 2.27608009e-09 1.74146972e-09] [-2.09609939e-46 -2.27608009e-09 1.74146972e-09] [ 2.09609939e-46 2.27608009e-09 -1.74146972e-09] [-2.09609939e-46 -2.27608009e-09 -1.74146972e-09] [ 2.09609939e-46 2.27608009e-09 1.74146972e-09] [-2.09609939e-46 -2.27608009e-09 1.74146972e-09] [-2.23654891e-09 2.90276789e-09 9.30062333e-32] [ 2.23654891e-09 -2.90276789e-09 0.00000000e+00] [ 2.23654891e-09 2.90276789e-09 0.00000000e+00] [-2.23654891e-09 -2.90276789e-09 0.00000000e+00] [-2.23654891e-09 2.90276789e-09 1.08507272e-31] [ 2.23654891e-09 -2.90276789e-09 0.00000000e+00] [ 2.23654891e-09 2.90276789e-09 -9.30062333e-32] [-2.23654891e-09 -2.90276789e-09 0.00000000e+00] [-1.89210773e-10 -2.25010737e-09 0.00000000e+00] [ 1.89210773e-10 2.25010737e-09 -1.24008311e-31] [ 1.89210773e-10 -2.25010737e-09 0.00000000e+00] [-1.89210773e-10 2.25010737e-09 2.48016622e-31] [-1.89210773e-10 -2.25010737e-09 0.00000000e+00] [ 1.89210773e-10 2.25010737e-09 -4.34029089e-31] [ 1.89210773e-10 -2.25010737e-09 0.00000000e+00] [-1.89210773e-10 2.25010737e-09 4.34029089e-31] [-5.87675210e-10 3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 -3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 -3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 -3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 -3.15019372e-09 -8.42753792e-10] [ 5.87675210e-10 -3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 -3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 -3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 3.15019372e-09 -8.42753792e-10] [-5.87675210e-10 -3.15019372e-09 8.42753792e-10] [ 5.87675210e-10 3.15019372e-09 8.42753792e-10] [ 1.06530173e-09 -1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 -1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 -1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 -1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 1.63735127e-09 5.05171668e-10] [-1.06530173e-09 1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 -1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 -1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 -1.63735127e-09 5.05171668e-10] [ 1.06530173e-09 1.63735127e-09 -5.05171668e-10] [-1.06530173e-09 -1.63735127e-09 -5.05171668e-10] [-9.56847261e-10 1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 -1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 -1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 -1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 -1.84035793e-09 -3.82299549e-10] [ 9.56847261e-10 -1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 -1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 -1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 1.84035793e-09 -3.82299549e-10] [-9.56847261e-10 -1.84035793e-09 3.82299549e-10] [ 9.56847261e-10 1.84035793e-09 3.82299549e-10]] stress = [ 1.46498395e-11 -1.15176260e-12 -1.28798694e-11 0.00000000e+00 0.00000000e+00 -5.68944743e-35] energy per atom = -2.754470229271804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0