element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 09:34:46 -660.528183 2.054072 BFGS: 1 09:34:46 -661.932315 1.047039 BFGS: 2 09:34:46 -662.365794 0.559383 BFGS: 3 09:34:46 -662.467641 0.208741 BFGS: 4 09:34:46 -662.480572 0.212049 BFGS: 5 09:34:46 -662.492081 0.209279 BFGS: 6 09:34:46 -662.509607 0.222450 BFGS: 7 09:34:46 -662.524422 0.195538 BFGS: 8 09:34:46 -662.537397 0.180400 BFGS: 9 09:34:46 -662.547645 0.161776 BFGS: 10 09:34:46 -662.556609 0.152422 BFGS: 11 09:34:46 -662.566634 0.156350 BFGS: 12 09:34:46 -662.575797 0.172679 BFGS: 13 09:34:46 -662.585542 0.196568 BFGS: 14 09:34:46 -662.591712 0.180579 BFGS: 15 09:34:46 -662.603985 0.209203 BFGS: 16 09:34:46 -662.610351 0.127456 BFGS: 17 09:34:46 -662.614156 0.077813 BFGS: 18 09:34:46 -662.617536 0.067557 BFGS: 19 09:34:46 -662.620842 0.107102 BFGS: 20 09:34:46 -662.622933 0.090521 BFGS: 21 09:34:46 -662.624441 0.039490 BFGS: 22 09:34:46 -662.625222 0.031413 BFGS: 23 09:34:47 -662.625721 0.035686 BFGS: 24 09:34:47 -662.626094 0.033266 BFGS: 25 09:34:47 -662.626371 0.019231 BFGS: 26 09:34:47 -662.626475 0.019128 BFGS: 27 09:34:47 -662.626524 0.018833 BFGS: 28 09:34:47 -662.626602 0.018382 BFGS: 29 09:34:47 -662.626640 0.017886 BFGS: 30 09:34:47 -662.626713 0.017389 BFGS: 31 09:34:47 -662.626785 0.016828 BFGS: 32 09:34:47 -662.626896 0.017996 BFGS: 33 09:34:47 -662.627089 0.020705 BFGS: 34 09:34:47 -662.627270 0.015896 BFGS: 35 09:34:48 -662.626776 0.017272 BFGS: 36 09:34:48 -662.626985 0.016898 BFGS: 37 09:34:48 -662.626433 0.018254 BFGS: 38 09:34:48 -662.626520 0.010703 BFGS: 39 09:34:48 -662.626557 0.012227 BFGS: 40 09:34:49 -662.626588 0.013645 BFGS: 41 09:34:49 -662.626704 0.018394 BFGS: 42 09:34:50 -662.626858 0.023666 BFGS: 43 09:34:50 -662.627554 0.017709 BFGS: 44 09:34:50 -662.627535 0.006707 BFGS: 45 09:34:51 -662.627527 0.006010 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9976 09:40:05 -662.627845 0.000000 BFGS: 9977 09:40:05 -662.627849 0.000000 BFGS: 9978 09:40:05 -662.627842 0.000000 BFGS: 9979 09:40:05 -662.627848 0.000000 BFGS: 9980 09:40:05 -662.627848 0.000000 BFGS: 9981 09:40:05 -662.627841 0.000000 BFGS: 9982 09:40:05 -662.627849 0.000000 BFGS: 9983 09:40:05 -662.627848 0.000000 BFGS: 9984 09:40:05 -662.627842 0.000000 BFGS: 9985 09:40:05 -662.627848 0.000000 BFGS: 9986 09:40:05 -662.627846 0.000000 BFGS: 9987 09:40:05 -662.627844 0.000000 BFGS: 9988 09:40:05 -662.627846 0.000000 BFGS: 9989 09:40:05 -662.627849 0.000000 BFGS: 9990 09:40:05 -662.627842 0.000000 BFGS: 9991 09:40:05 -662.627848 0.000000 BFGS: 9992 09:40:05 -662.627848 0.000000 BFGS: 9993 09:40:05 -662.627844 0.000000 BFGS: 9994 09:40:05 -662.627845 0.000000 BFGS: 9995 09:40:05 -662.627848 0.000000 BFGS: 9996 09:40:05 -662.627842 0.000000 BFGS: 9997 09:40:05 -662.627848 0.000000 BFGS: 9998 09:40:05 -662.627849 0.000000 BFGS: 9999 09:40:05 -662.627841 0.000000 BFGS: 10000 09:40:05 -662.627848 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.522198746054018e-07 eV/Angstrom Maximum stress component: 7.34607984496438e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.70183750e-31 0.00000000e+00 6.14444584e-32] [1.00000000e+00 9.72430513e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.51035597e-19] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.75354512e-01 2.50000000e-01] [5.00000000e-01 8.75354512e-01 2.50000000e-01] [1.00000000e+00 6.24645488e-01 7.50000000e-01] [5.00000000e-01 1.24645488e-01 7.50000000e-01] [2.82847075e-01 1.20323380e-01 9.60774973e-01] [7.17152925e-01 1.20323380e-01 5.39225027e-01] [7.82847075e-01 6.20323380e-01 9.60774973e-01] [2.17152925e-01 6.20323380e-01 5.39225027e-01] [7.17152925e-01 8.79676620e-01 3.92250269e-02] [2.82847075e-01 8.79676620e-01 4.60774973e-01] [2.17152925e-01 3.79676620e-01 3.92250269e-02] [7.82847075e-01 3.79676620e-01 4.60774973e-01] [3.02829774e-01 1.10546126e-01 3.23437279e-01] [6.97170226e-01 1.10546126e-01 1.76562721e-01] [8.02829774e-01 6.10546126e-01 3.23437279e-01] [1.97170226e-01 6.10546126e-01 1.76562721e-01] [6.97170226e-01 8.89453874e-01 6.76562721e-01] [3.02829774e-01 8.89453874e-01 8.23437279e-01] [1.97170226e-01 3.89453874e-01 6.76562721e-01] [8.02829774e-01 3.89453874e-01 8.23437279e-01] [3.57990239e-03 2.14835365e-01 4.82888622e-01] [9.96420098e-01 2.14835365e-01 1.71113780e-02] [5.03579902e-01 7.14835365e-01 4.82888622e-01] [4.96420098e-01 7.14835365e-01 1.71113780e-02] [9.96420098e-01 7.85164635e-01 5.17111378e-01] [3.57990239e-03 7.85164635e-01 9.82888622e-01] [4.96420098e-01 2.85164635e-01 5.17111378e-01] [5.03579902e-01 2.85164635e-01 9.82888622e-01] [1.37417781e-01 1.07231443e-01 7.06501286e-02] [8.62582219e-01 1.07231443e-01 4.29349871e-01] [6.37417781e-01 6.07231443e-01 7.06501286e-02] [3.62582219e-01 6.07231443e-01 4.29349871e-01] [8.62582219e-01 8.92768557e-01 9.29349871e-01] [1.37417781e-01 8.92768557e-01 5.70650129e-01] [3.62582219e-01 3.92768557e-01 9.29349871e-01] [6.37417781e-01 3.92768557e-01 5.70650129e-01] [5.01819235e-01 1.56461808e-01 5.37218152e-01] [4.98180765e-01 1.56461808e-01 9.62781848e-01] [1.81923476e-03 6.56461808e-01 5.37218152e-01] [9.98180765e-01 6.56461808e-01 9.62781848e-01] [4.98180765e-01 8.43538192e-01 4.62781848e-01] [5.01819235e-01 8.43538192e-01 3.72181521e-02] [9.98180765e-01 3.43538192e-01 4.62781848e-01] [1.81923476e-03 3.43538192e-01 3.72181521e-02]] cellpar = Cell([[7.262412959214802, 2.0926176508226834e-19, 0.000644958344476998], [3.755750453358355e-19, 12.626883047269832, 3.214334325452239e-18], [-3.6688020797892826, 1.506470079375154e-18, 6.331266972066372]]) forces = [[ 1.15766981e-29 -4.75358140e-48 -1.99779560e-29] [ 1.15766981e-29 -4.75358140e-48 -1.99779560e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.78834906e-30 -2.37679070e-48 -9.98897799e-30] [ 1.21392793e-23 7.78422416e-09 -2.09464236e-23] [ 2.42783271e-23 7.78422416e-09 -4.18948288e-23] [-2.42783271e-23 -7.78422416e-09 4.18948288e-23] [-1.21392793e-23 -7.78422416e-09 2.09464236e-23] [-4.96427128e-09 -8.40389969e-09 -3.61903800e-08] [ 4.96427128e-09 -8.40389969e-09 3.61903800e-08] [-4.96427128e-09 -8.40389969e-09 -3.61903800e-08] [ 4.96427128e-09 -8.40389969e-09 3.61903800e-08] [ 4.96427128e-09 8.40389969e-09 3.61903800e-08] [-4.96427128e-09 8.40389969e-09 -3.61903800e-08] [ 4.96427128e-09 8.40389969e-09 3.61903800e-08] [-4.96427128e-09 8.40389969e-09 -3.61903800e-08] [-4.00635686e-08 -1.67085521e-08 -8.23057650e-08] [ 4.00635686e-08 -1.67085521e-08 8.23057650e-08] [-4.00635686e-08 -1.67085521e-08 -8.23057650e-08] [ 4.00635686e-08 -1.67085521e-08 8.23057650e-08] [ 4.00635686e-08 1.67085521e-08 8.23057650e-08] [-4.00635686e-08 1.67085521e-08 -8.23057650e-08] [ 4.00635686e-08 1.67085521e-08 8.23057650e-08] [-4.00635686e-08 1.67085521e-08 -8.23057650e-08] [ 5.83207358e-08 5.11565028e-08 1.20149394e-08] [-5.83207358e-08 5.11565028e-08 -1.20149394e-08] [ 5.83207358e-08 5.11565028e-08 1.20149394e-08] [-5.83207358e-08 5.11565028e-08 -1.20149394e-08] [-5.83207358e-08 -5.11565028e-08 -1.20149394e-08] [ 5.83207358e-08 -5.11565028e-08 1.20149394e-08] [-5.83207358e-08 -5.11565028e-08 -1.20149394e-08] [ 5.83207358e-08 -5.11565028e-08 1.20149394e-08] [-1.10339832e-07 1.07717162e-07 7.47934251e-08] [ 1.10339832e-07 1.07717162e-07 -7.47934251e-08] [-1.10339832e-07 1.07717162e-07 7.47934251e-08] [ 1.10339832e-07 1.07717162e-07 -7.47934251e-08] [ 1.10339832e-07 -1.07717162e-07 -7.47934251e-08] [-1.10339832e-07 -1.07717162e-07 7.47934251e-08] [ 1.10339832e-07 -1.07717162e-07 -7.47934251e-08] [-1.10339832e-07 -1.07717162e-07 7.47934251e-08] [-1.92454767e-08 1.52219875e-07 3.43264489e-08] [ 1.92454767e-08 1.52219875e-07 -3.43264489e-08] [-1.92454767e-08 1.52219875e-07 3.43264489e-08] [ 1.92454767e-08 1.52219875e-07 -3.43264489e-08] [ 1.92454767e-08 -1.52219875e-07 -3.43264489e-08] [-1.92454767e-08 -1.52219875e-07 3.43264489e-08] [ 1.92454767e-08 -1.52219875e-07 -3.43264489e-08] [-1.92454767e-08 -1.52219875e-07 3.43264489e-08]] stress = [4.24334206e-09 7.34607984e-09 5.02361213e-10 1.43327905e-28 1.34298340e-09 4.70734170e-28] energy per atom = -13.804746837829144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0