element(s): ['H', 'W'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1077', '0.61113613', '1.0435813', '0.39065686', '0.07007281', '0.52639965', '0.67045449', '0.77439484', '0.086987685'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'W'] representative atom coordinates = [[0.39065686 0.25 0.07007281] [0.52639965 0.25 0.67045449] [0.77439484 0.25 0.08698768]] spacegroup = 62 cell = [[5.1077, 0, 0], [0, 3.1215, 0], [0, 0, 5.3303]] ========================================= Step Time Energy fmax BFGS: 0 15:47:32 -413.126390 84.8654 BFGS: 1 15:47:33 -425.510087 37.9964 BFGS: 2 15:47:33 -428.424564 25.1159 BFGS: 3 15:47:34 -431.285544 10.7488 BFGS: 4 15:47:35 -432.330266 3.0816 BFGS: 5 15:47:36 -432.917014 1.8693 BFGS: 6 15:47:36 -433.263148 1.7690 BFGS: 7 15:47:37 -433.475039 0.7734 BFGS: 8 15:47:38 -433.586538 0.5010 BFGS: 9 15:47:39 -433.630074 0.9144 BFGS: 10 15:47:39 -433.646466 0.5707 BFGS: 11 15:47:40 -433.653596 0.2237 BFGS: 12 15:47:40 -433.654866 0.0939 BFGS: 13 15:47:41 -433.655601 0.1867 BFGS: 14 15:47:41 -433.657033 0.3188 BFGS: 15 15:47:42 -433.658502 0.3073 BFGS: 16 15:47:42 -433.659683 0.1466 BFGS: 17 15:47:43 -433.660477 0.0914 BFGS: 18 15:47:43 -433.660716 0.0910 BFGS: 19 15:47:44 -433.660811 0.0605 BFGS: 20 15:47:45 -433.660851 0.0135 BFGS: 21 15:47:46 -433.660859 0.0055 BFGS: 22 15:47:47 -433.660861 0.0061 BFGS: 23 15:47:47 -433.660861 0.0025 BFGS: 24 15:47:48 -433.660861 0.0004 BFGS: 25 15:47:48 -433.660861 0.0001 BFGS: 26 15:47:49 -433.660861 0.0000 BFGS: 27 15:47:49 -433.660861 0.0000 BFGS: 28 15:47:50 -433.660861 0.0000 BFGS: 29 15:47:51 -433.660861 0.0000 BFGS: 30 15:47:51 -433.660861 0.0000 Minimization converged after 30 steps. Maximum force component: 6.686146534866377e-09 eV/Angstrom Maximum stress component: 6.880517499419268e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W', 'W', 'W'] basis = [[3.76725845e-01 2.50000000e-01 8.14184848e-02] [1.23274155e-01 7.50000000e-01 5.81418485e-01] [6.23274155e-01 7.50000000e-01 9.18581515e-01] [8.76725845e-01 2.50000000e-01 4.18581515e-01] [5.00039933e-01 2.50000000e-01 7.37627288e-01] [9.99960067e-01 7.50000000e-01 2.37627288e-01] [4.99960067e-01 7.50000000e-01 2.62372712e-01] [3.99325971e-05 2.50000000e-01 7.62372712e-01] [7.52925617e-01 2.50000000e-01 8.39969598e-02] [7.47074383e-01 7.50000000e-01 5.83996960e-01] [2.47074383e-01 7.50000000e-01 9.16003040e-01] [2.52925617e-01 2.50000000e-01 4.16003040e-01]] cellpar = Cell([[5.038987753333803, 2.685928935899493e-35, 0.0], [2.2984686509137506e-35, 3.085306034300179, 0.0], [0.0, 0.0, 5.349200346735342]]) forces = [[ 2.49223813e-09 1.32843635e-44 -2.59649041e-09] [-2.49223813e-09 -4.86775462e-30 -2.59649041e-09] [-2.49223813e-09 1.21693866e-30 2.59649041e-09] [ 2.49223813e-09 4.86775462e-30 2.59649041e-09] [ 3.36076583e-11 1.79138721e-46 -6.26980308e-10] [-3.36076583e-11 2.61451664e-32 -6.26980308e-10] [-3.36076583e-11 -1.79138721e-46 6.26980308e-10] [ 3.36076583e-11 -1.90146665e-32 6.26980308e-10] [ 6.68614653e-09 -4.86775462e-30 3.24465989e-11] [-6.68614653e-09 -9.73550924e-30 3.24465989e-11] [-6.68614653e-09 4.86775462e-30 -3.24465989e-11] [ 6.68614653e-09 9.73550924e-30 -3.24465989e-11]] stress = [ 1.55043170e-10 -1.62220295e-10 6.88051750e-10 0.00000000e+00 0.00000000e+00 -1.60808891e-45] energy per atom = -36.13840508704286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0