element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 17:36:31 -317.010215 2.537987 BFGS: 1 17:36:32 -318.221930 0.978354 BFGS: 2 17:36:33 -318.462732 0.315615 BFGS: 3 17:36:33 -318.477747 0.138913 BFGS: 4 17:36:34 -318.481624 0.133443 BFGS: 5 17:36:34 -318.483400 0.135081 BFGS: 6 17:36:35 -318.484892 0.136517 BFGS: 7 17:36:36 -318.487832 0.134635 BFGS: 8 17:36:36 -318.493890 0.150232 BFGS: 9 17:36:37 -318.502213 0.193072 BFGS: 10 17:36:38 -318.510542 0.199913 BFGS: 11 17:36:39 -318.518526 0.179609 BFGS: 12 17:36:41 -318.525675 0.138984 BFGS: 13 17:36:41 -318.532311 0.131050 BFGS: 14 17:36:42 -318.539872 0.182517 BFGS: 15 17:36:43 -318.550502 0.227602 BFGS: 16 17:36:44 -318.562986 0.255565 BFGS: 17 17:36:44 -318.576455 0.268134 BFGS: 18 17:36:45 -318.590360 0.268605 BFGS: 19 17:36:45 -318.604615 0.258070 BFGS: 20 17:36:46 -318.618631 0.237531 BFGS: 21 17:36:46 -318.631597 0.208701 BFGS: 22 17:36:46 -318.642979 0.172452 BFGS: 23 17:36:46 -318.652352 0.160276 BFGS: 24 17:36:46 -318.658978 0.172347 BFGS: 25 17:36:46 -318.663617 0.183001 BFGS: 26 17:36:47 -318.666666 0.191081 BFGS: 27 17:36:47 -318.668468 0.195537 BFGS: 28 17:36:48 -318.669773 0.192763 BFGS: 29 17:36:48 -318.672583 0.178620 BFGS: 30 17:36:49 -318.676176 0.153831 BFGS: 31 17:36:50 -318.680541 0.116725 BFGS: 32 17:36:50 -318.685250 0.065059 BFGS: 33 17:36:50 -318.687843 0.030858 BFGS: 34 17:36:51 -318.688142 0.012055 BFGS: 35 17:36:51 -318.688215 0.001261 BFGS: 36 17:36:51 -318.688216 0.000137 BFGS: 37 17:36:51 -318.688216 0.000056 BFGS: 38 17:36:51 -318.688216 0.000037 BFGS: 39 17:36:52 -318.688216 0.000005 BFGS: 40 17:36:52 -318.688216 0.000001 BFGS: 41 17:36:53 -318.688216 0.000000 BFGS: 42 17:36:54 -318.688216 0.000000 BFGS: 43 17:36:54 -318.688216 0.000000 BFGS: 44 17:36:54 -318.688216 0.000000 Minimization converged after 44 steps. Maximum force component: 4.131896664057776e-09 eV/Angstrom Maximum stress component: 6.994346401807191e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 1.81758580e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 3.95479609e-54] [5.00000000e-01 5.00000000e-01 7.90959217e-54] [5.00000000e-01 1.81418635e-34 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.71729569e-01 9.43459138e-01 2.50000000e-01] [5.65408625e-02 5.28270431e-01 2.50000000e-01] [4.71729569e-01 5.28270431e-01 2.50000000e-01] [5.28270431e-01 5.65408625e-02 7.50000000e-01] [9.43459138e-01 4.71729569e-01 7.50000000e-01] [5.28270431e-01 4.71729569e-01 7.50000000e-01] [2.46176886e-01 4.92353771e-01 4.03625156e-01] [5.07646229e-01 7.53823114e-01 4.03625156e-01] [2.46176886e-01 7.53823114e-01 4.03625156e-01] [7.53823114e-01 5.07646229e-01 9.03625156e-01] [4.92353771e-01 2.46176886e-01 9.03625156e-01] [7.53823114e-01 2.46176886e-01 9.03625156e-01] [4.92353771e-01 2.46176886e-01 5.96374844e-01] [7.53823114e-01 5.07646229e-01 5.96374844e-01] [7.53823114e-01 2.46176886e-01 5.96374844e-01] [5.07646229e-01 7.53823114e-01 9.63748438e-02] [2.46176886e-01 4.92353771e-01 9.63748438e-02] [2.46176886e-01 7.53823114e-01 9.63748438e-02] [4.35064226e-01 8.70128452e-01 3.90760462e-01] [1.29871548e-01 5.64935774e-01 3.90760462e-01] [4.35064226e-01 5.64935774e-01 3.90760462e-01] [5.64935774e-01 1.29871548e-01 8.90760462e-01] [8.70128452e-01 4.35064226e-01 8.90760462e-01] [5.64935774e-01 4.35064226e-01 8.90760462e-01] [8.70128452e-01 4.35064226e-01 6.09239538e-01] [5.64935774e-01 1.29871548e-01 6.09239538e-01] [5.64935774e-01 4.35064226e-01 6.09239538e-01] [1.29871548e-01 5.64935774e-01 1.09239538e-01] [4.35064226e-01 8.70128452e-01 1.09239538e-01] [4.35064226e-01 5.64935774e-01 1.09239538e-01]] cellpar = Cell([[9.788246970636806, 1.5526675976582752e-17, -2.084434006918234e-38], [-4.894123485318403, 8.476870535087546, 4.656002737469205e-37], [2.6130520385987195e-36, 5.76335332504791e-36, 10.559823488770187]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.74720868e-25 -1.20454316e-09 1.38837199e-30] [ 1.04316498e-09 6.02271581e-10 3.01184151e-47] [-1.04316498e-09 6.02271581e-10 3.45613119e-47] [-1.48210741e-25 1.20454316e-09 1.38837199e-30] [-1.04316498e-09 -6.02271581e-10 -1.38837199e-30] [ 1.04316498e-09 -6.02271581e-10 -3.45613119e-47] [-2.74317069e-26 2.57483367e-10 8.45086300e-10] [-2.22987137e-10 -1.28741684e-10 8.45086300e-10] [ 2.22987137e-10 -1.28741684e-10 8.45086300e-10] [ 1.58231275e-27 -2.57483367e-10 8.45086300e-10] [ 2.22987137e-10 1.28741684e-10 8.45086300e-10] [-2.22987137e-10 1.28741684e-10 8.45086300e-10] [ 2.22987137e-10 1.28741684e-10 -8.45086300e-10] [-3.00452190e-26 -2.57483367e-10 -8.45086300e-10] [-2.22987137e-10 1.28741684e-10 -8.45086300e-10] [-2.22987137e-10 -1.28741684e-10 -8.45086300e-10] [ 3.00452190e-26 2.57483367e-10 -8.45086300e-10] [ 2.22987137e-10 -1.28741684e-10 -8.45086300e-10] [ 7.81597405e-26 4.13189666e-09 1.37356791e-10] [-3.57832748e-09 -2.06594833e-09 1.37356791e-10] [ 3.57832748e-09 -2.06594833e-09 1.37356791e-10] [-5.84200248e-25 -4.13189666e-09 1.37356791e-10] [ 3.57832748e-09 2.06594833e-09 1.37356791e-10] [-3.57832748e-09 2.06594833e-09 1.37356791e-10] [ 3.57832748e-09 2.06594833e-09 -1.37356791e-10] [-5.84200248e-25 -4.13189666e-09 -1.37356791e-10] [-3.57832748e-09 2.06594833e-09 -1.37356791e-10] [-3.57832748e-09 -2.06594833e-09 -1.37356791e-10] [ 7.81597405e-26 4.13189666e-09 -1.37356791e-10] [ 3.57832748e-09 -2.06594833e-09 -1.37356791e-10]] stress = [ 1.54532550e-11 1.54532550e-11 6.99434640e-11 -1.46878076e-33 -1.27200145e-33 -4.82032606e-27] energy per atom = -8.852450442890863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0