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 16:47:40 -253.043953 1.0738 BFGS: 1 16:47:40 -253.208286 0.6042 BFGS: 2 16:47:40 -253.308154 0.2875 BFGS: 3 16:47:40 -253.329427 0.2404 BFGS: 4 16:47:41 -253.356958 0.1617 BFGS: 5 16:47:41 -253.371115 0.1345 BFGS: 6 16:47:41 -253.380384 0.1101 BFGS: 7 16:47:41 -253.385491 0.1017 BFGS: 8 16:47:42 -253.389366 0.0649 BFGS: 9 16:47:42 -253.391142 0.0593 BFGS: 10 16:47:42 -253.391890 0.0594 BFGS: 11 16:47:43 -253.392439 0.0596 BFGS: 12 16:47:43 -253.393072 0.0597 BFGS: 13 16:47:43 -253.393716 0.0592 BFGS: 14 16:47:44 -253.394392 0.0578 BFGS: 15 16:47:44 -253.395192 0.0550 BFGS: 16 16:47:44 -253.396188 0.0506 BFGS: 17 16:47:45 -253.397254 0.0455 BFGS: 18 16:47:45 -253.398268 0.0409 BFGS: 19 16:47:45 -253.399298 0.0373 BFGS: 20 16:47:46 -253.400424 0.0488 BFGS: 21 16:47:46 -253.401522 0.0488 BFGS: 22 16:47:47 -253.402448 0.0321 BFGS: 23 16:47:47 -253.403293 0.0293 BFGS: 24 16:47:47 -253.404308 0.0392 BFGS: 25 16:47:47 -253.405570 0.0511 BFGS: 26 16:47:47 -253.406693 0.0388 BFGS: 27 16:47:47 -253.407364 0.0212 BFGS: 28 16:47:48 -253.407789 0.0229 BFGS: 29 16:47:48 -253.408206 0.0288 BFGS: 30 16:47:48 -253.408596 0.0272 BFGS: 31 16:47:48 -253.408828 0.0260 BFGS: 32 16:47:48 -253.408930 0.0256 BFGS: 33 16:47:48 -253.408998 0.0251 BFGS: 34 16:47:48 -253.409078 0.0245 BFGS: 35 16:47:48 -253.409155 0.0242 BFGS: 36 16:47:48 -253.409217 0.0241 BFGS: 37 16:47:48 -253.409271 0.0240 BFGS: 38 16:47:49 -253.409333 0.0237 BFGS: 39 16:47:49 -253.409403 0.0231 BFGS: 40 16:47:49 -253.409483 0.0220 BFGS: 41 16:47:49 -253.409587 0.0205 BFGS: 42 16:47:49 -253.409755 0.0181 BFGS: 43 16:47:49 -253.410024 0.0206 BFGS: 44 16:47:50 -253.410367 0.0229 BFGS: 45 16:47:50 -253.410665 0.0150 BFGS: 46 16:47:50 -253.410857 0.0109 BFGS: 47 16:47:50 -253.410988 0.0112 BFGS: 48 16:47:50 -253.411092 0.0105 BFGS: 49 16:47:50 -253.411159 0.0072 BFGS: 50 16:47:51 -253.411196 0.0052 BFGS: 51 16:47:51 -253.411222 0.0053 BFGS: 52 16:47:51 -253.411244 0.0056 BFGS: 53 16:47:51 -253.411256 0.0033 BFGS: 54 16:47:51 -253.411259 0.0013 BFGS: 55 16:47:51 -253.411260 0.0008 BFGS: 56 16:47:51 -253.411260 0.0006 BFGS: 57 16:47:51 -253.411260 0.0003 BFGS: 58 16:47:51 -253.411260 0.0003 BFGS: 59 16:47:51 -253.411260 0.0003 BFGS: 60 16:47:52 -253.411260 0.0005 BFGS: 61 16:47:52 -253.411260 0.0005 BFGS: 62 16:47:52 -253.411260 0.0003 BFGS: 63 16:47:52 -253.411260 0.0003 BFGS: 64 16:47:52 -253.411260 0.0003 BFGS: 65 16:47:52 -253.411260 0.0003 BFGS: 66 16:47:52 -253.411260 0.0003 BFGS: 67 16:47:52 -253.411260 0.0003 BFGS: 68 16:47:52 -253.411260 0.0003 BFGS: 69 16:47:53 -253.411260 0.0002 BFGS: 70 16:47:53 -253.411261 0.0004 BFGS: 71 16:47:53 -253.411261 0.0006 BFGS: 72 16:47:53 -253.411261 0.0006 BFGS: 73 16:47:53 -253.411261 0.0004 BFGS: 74 16:47:53 -253.411261 0.0001 BFGS: 75 16:47:53 -253.411261 0.0001 BFGS: 76 16:47:54 -253.411261 0.0001 BFGS: 77 16:47:54 -253.411261 0.0000 BFGS: 78 16:47:54 -253.411261 0.0000 BFGS: 79 16:47:54 -253.411261 0.0000 BFGS: 80 16:47:54 -253.411261 0.0000 BFGS: 81 16:47:54 -253.411261 0.0000 BFGS: 82 16:47:55 -253.411261 0.0000 BFGS: 83 16:47:55 -253.411261 0.0000 BFGS: 84 16:47:55 -253.411261 0.0000 BFGS: 85 16:47:55 -253.411261 0.0000 BFGS: 86 16:47:55 -253.411261 0.0000 BFGS: 87 16:47:56 -253.411261 0.0000 BFGS: 88 16:47:56 -253.411261 0.0000 Minimization converged after 88 steps. Maximum force component: 7.596728101963614e-09 eV/Angstrom Maximum stress component: 1.4650309780876977e-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 = [[2.93712876e-36 1.43876734e-01 2.50000000e-01] [3.75501219e-36 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 0.00000000e+00] [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 5.48899326e-37] [3.97632604e-01 1.38122874e-16 5.00000000e-01] [1.02367396e-01 5.00000000e-01 4.66706557e-37] [8.97632604e-01 5.00000000e-01 5.00000000e-01] [2.08361294e-37 7.54607141e-01 5.60343028e-01] [3.38080720e-37 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([[16.77937359552045, 1.024518685210059e-37, 0.0], [1.026850985557049e-36, 12.911438387719384, 0.0], [0.0, 0.0, 10.060749435719478]]) forces = [[-6.04170310e-46 -7.59672810e-09 0.00000000e+00] [ 6.04170310e-46 7.59672810e-09 -7.44049866e-31] [-6.04170310e-46 -7.59672810e-09 0.00000000e+00] [ 6.04170310e-46 7.59672810e-09 -4.96033244e-31] [ 2.13172256e-10 1.30159185e-48 0.00000000e+00] [-2.13172256e-10 -1.30159185e-48 -2.48016622e-31] [ 2.13172256e-10 1.30159185e-48 1.24008311e-31] [-2.13172256e-10 -1.30159185e-48 -2.48016622e-31] [-2.13172256e-10 -1.30159185e-48 2.48016622e-31] [ 2.13172256e-10 1.30159185e-48 0.00000000e+00] [-2.13172256e-10 -1.30159185e-48 1.24008311e-31] [ 2.13172256e-10 1.30159185e-48 0.00000000e+00] [-4.29018666e-46 -5.39440304e-09 -1.58662334e-09] [ 4.29018666e-46 5.39440304e-09 -1.58662334e-09] [-4.29018666e-46 -5.39440304e-09 1.58662334e-09] [ 4.29018666e-46 5.39440304e-09 1.58662334e-09] [-4.29018666e-46 -5.39440304e-09 -1.58662334e-09] [ 1.29263592e-32 5.39440304e-09 -1.58662334e-09] [-4.29018666e-46 -5.39440304e-09 1.58662334e-09] [-1.29263592e-32 5.39440304e-09 1.58662334e-09] [ 1.81015461e-46 2.27605564e-09 -1.74149095e-09] [ 6.46317961e-33 -2.27605564e-09 -1.74149095e-09] [-1.09874053e-31 2.27605564e-09 1.74149095e-09] [ 5.17054369e-32 -2.27605564e-09 1.74149095e-09] [ 1.81015461e-46 2.27605564e-09 -1.74149095e-09] [-1.81015461e-46 -2.27605564e-09 -1.74149095e-09] [-1.03410874e-31 2.27605564e-09 1.74149095e-09] [ 5.17054369e-32 -2.27605564e-09 1.74149095e-09] [-2.23656381e-09 2.90275119e-09 2.32515583e-32] [ 2.23656381e-09 -2.90275119e-09 -1.24008311e-31] [ 2.23656381e-09 2.90275119e-09 1.24008311e-31] [-2.23656381e-09 -2.90275119e-09 0.00000000e+00] [-2.23656381e-09 2.90275119e-09 3.10020778e-32] [ 2.23656381e-09 -2.90275119e-09 -6.20041555e-32] [ 2.23656381e-09 2.90275119e-09 6.20041555e-32] [-2.23656381e-09 -2.90275119e-09 0.00000000e+00] [-1.89188365e-10 -2.25009974e-09 0.00000000e+00] [ 1.89188365e-10 2.25009974e-09 9.92066488e-31] [ 1.89188365e-10 -2.25009974e-09 0.00000000e+00] [-1.89188365e-10 2.25009974e-09 9.92066488e-31] [-1.89188365e-10 -2.25009974e-09 0.00000000e+00] [ 1.89188365e-10 2.25009974e-09 2.48016622e-31] [ 1.89188365e-10 -2.25009974e-09 0.00000000e+00] [-1.89188365e-10 2.25009974e-09 2.48016622e-31] [-5.87683155e-10 3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 -3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 -3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 -3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 -3.15019429e-09 -8.42757176e-10] [ 5.87683155e-10 -3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 -3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 -3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 3.15019429e-09 -8.42757176e-10] [-5.87683155e-10 -3.15019429e-09 8.42757176e-10] [ 5.87683155e-10 3.15019429e-09 8.42757176e-10] [ 1.06530633e-09 -1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 -1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 -1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 -1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 1.63735563e-09 5.05167148e-10] [-1.06530633e-09 1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 -1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 -1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 -1.63735563e-09 5.05167148e-10] [ 1.06530633e-09 1.63735563e-09 -5.05167148e-10] [-1.06530633e-09 -1.63735563e-09 -5.05167148e-10] [-9.56860743e-10 1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 -1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 -1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 -1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 -1.84035659e-09 -3.82312359e-10] [ 9.56860743e-10 -1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 -1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 -1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 1.84035659e-09 -3.82312359e-10] [-9.56860743e-10 -1.84035659e-09 3.82312359e-10] [ 9.56860743e-10 1.84035659e-09 3.82312359e-10]] stress = [ 1.46503098e-11 -1.15150099e-12 -1.28796553e-11 0.00000000e+00 0.00000000e+00 -1.21936842e-48] 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