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 10:17:10 -317.010215 2.537987 BFGS: 1 10:17:10 -318.221930 0.978354 BFGS: 2 10:17:11 -318.462732 0.315615 BFGS: 3 10:17:11 -318.477747 0.138913 BFGS: 4 10:17:11 -318.481624 0.133443 BFGS: 5 10:17:12 -318.483400 0.135081 BFGS: 6 10:17:12 -318.484892 0.136517 BFGS: 7 10:17:12 -318.487832 0.134635 BFGS: 8 10:17:12 -318.493890 0.150232 BFGS: 9 10:17:13 -318.502213 0.193072 BFGS: 10 10:17:13 -318.510542 0.199913 BFGS: 11 10:17:13 -318.518526 0.179609 BFGS: 12 10:17:13 -318.525675 0.138984 BFGS: 13 10:17:14 -318.532311 0.131050 BFGS: 14 10:17:14 -318.539872 0.182517 BFGS: 15 10:17:14 -318.550502 0.227602 BFGS: 16 10:17:15 -318.562986 0.255565 BFGS: 17 10:17:15 -318.576455 0.268134 BFGS: 18 10:17:15 -318.590360 0.268605 BFGS: 19 10:17:15 -318.604615 0.258070 BFGS: 20 10:17:16 -318.618631 0.237531 BFGS: 21 10:17:16 -318.631597 0.208701 BFGS: 22 10:17:16 -318.642979 0.172452 BFGS: 23 10:17:16 -318.652352 0.160276 BFGS: 24 10:17:17 -318.658978 0.172347 BFGS: 25 10:17:17 -318.663617 0.183001 BFGS: 26 10:17:17 -318.666666 0.191081 BFGS: 27 10:17:17 -318.668468 0.195537 BFGS: 28 10:17:18 -318.669773 0.192763 BFGS: 29 10:17:18 -318.672583 0.178620 BFGS: 30 10:17:18 -318.676176 0.153831 BFGS: 31 10:17:18 -318.680541 0.116725 BFGS: 32 10:17:19 -318.685250 0.065059 BFGS: 33 10:17:19 -318.687843 0.030858 BFGS: 34 10:17:19 -318.688142 0.012055 BFGS: 35 10:17:19 -318.688215 0.001261 BFGS: 36 10:17:20 -318.688216 0.000137 BFGS: 37 10:17:20 -318.688216 0.000056 BFGS: 38 10:17:20 -318.688216 0.000037 BFGS: 39 10:17:20 -318.688216 0.000005 BFGS: 40 10:17:20 -318.688216 0.000001 BFGS: 41 10:17:21 -318.688216 0.000000 BFGS: 42 10:17:21 -318.688216 0.000000 BFGS: 43 10:17:21 -318.688216 0.000000 BFGS: 44 10:17:21 -318.688216 0.000000 Minimization converged after 44 steps. Maximum force component: 4.131843601622966e-09 eV/Angstrom Maximum stress component: 6.994188007177237e-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 0.00000000e+00 3.95479609e-54] [0.00000000e+00 5.00000000e-01 3.46044657e-54] [5.00000000e-01 5.00000000e-01 7.90959217e-54] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+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([[9.788246970636807, 2.1820594519343778e-17, 6.556242690807574e-37], [-4.894123485318404, 8.47687053508754, 3.402655384507904e-38], [2.5909160892067912e-37, 1.0383790128769126e-36, 10.55982348877018]]) 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] [ 4.84863546e-26 -1.20450421e-09 8.24345867e-31] [ 1.04313125e-09 6.02252107e-10 -8.78579147e-31] [-1.04313125e-09 6.02252107e-10 -8.67732491e-31] [-1.51883931e-25 1.20450421e-09 -1.38837199e-30] [-1.04313125e-09 -6.02252107e-10 1.38837199e-30] [ 1.04313125e-09 -6.02252107e-10 4.41623512e-47] [-2.29924386e-26 2.57490455e-10 8.45097535e-10] [-2.22993275e-10 -1.28745227e-10 8.45097535e-10] [ 2.22993275e-10 -1.28745227e-10 8.45097535e-10] [ 2.29924386e-26 -2.57490455e-10 8.45097535e-10] [ 2.22993275e-10 1.28745227e-10 8.45097535e-10] [-2.22993275e-10 1.28745227e-10 8.45097535e-10] [ 2.22993275e-10 1.28745227e-10 -8.45097535e-10] [-8.63509314e-27 -2.57490455e-10 -8.45097535e-10] [-2.22993275e-10 1.28745227e-10 -8.45097535e-10] [-2.22993275e-10 -1.28745227e-10 -8.45097535e-10] [ 8.63509314e-27 2.57490455e-10 -8.45097535e-10] [ 2.22993275e-10 -1.28745227e-10 -8.45097535e-10] [-4.51810382e-25 4.13184360e-09 1.37310634e-10] [-3.57828152e-09 -2.06592180e-09 1.37310634e-10] [ 3.57828152e-09 -2.06592180e-09 1.37310634e-10] [ 3.59360180e-25 -4.13184360e-09 1.37310634e-10] [ 3.57828152e-09 2.06592180e-09 1.37310634e-10] [-3.57828152e-09 2.06592180e-09 1.37310634e-10] [ 3.57828152e-09 2.06592180e-09 -1.37310634e-10] [-5.42301263e-26 -4.13184360e-09 -1.37310634e-10] [-3.57828152e-09 2.06592180e-09 -1.37310634e-10] [-3.57828152e-09 -2.06592180e-09 -1.37310634e-10] [-1.69258130e-24 4.13184360e-09 -1.37310634e-10] [ 3.57828152e-09 -2.06592180e-09 -1.37310634e-10]] stress = [ 1.54525731e-11 1.54525731e-11 6.99418801e-11 -4.01619738e-34 -5.96250679e-35 5.18624445e-27] energy per atom = -8.852450442890873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0