element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 17:02:18 -173.550300 2.976564 BFGS: 1 17:02:18 -174.462808 1.562008 BFGS: 2 17:02:18 -174.799648 0.672406 BFGS: 3 17:02:18 -174.846677 0.678064 BFGS: 4 17:02:19 -174.912227 0.685557 BFGS: 5 17:02:19 -174.959071 0.668163 BFGS: 6 17:02:19 -175.018626 0.619373 BFGS: 7 17:02:19 -175.074311 0.556794 BFGS: 8 17:02:19 -175.125464 0.487631 BFGS: 9 17:02:19 -175.171651 0.416380 BFGS: 10 17:02:19 -175.212860 0.345658 BFGS: 11 17:02:20 -175.249344 0.360790 BFGS: 12 17:02:20 -175.280995 0.378323 BFGS: 13 17:02:20 -175.307883 0.364876 BFGS: 14 17:02:20 -175.329762 0.320133 BFGS: 15 17:02:20 -175.346164 0.236526 BFGS: 16 17:02:20 -175.354591 0.123097 BFGS: 17 17:02:20 -175.357097 0.114387 BFGS: 18 17:02:20 -175.359171 0.085772 BFGS: 19 17:02:20 -175.359628 0.073394 BFGS: 20 17:02:21 -175.360038 0.077310 BFGS: 21 17:02:21 -175.360630 0.077372 BFGS: 22 17:02:21 -175.361726 0.070151 BFGS: 23 17:02:21 -175.363548 0.094174 BFGS: 24 17:02:21 -175.366151 0.108279 BFGS: 25 17:02:21 -175.368850 0.085257 BFGS: 26 17:02:21 -175.370384 0.036246 BFGS: 27 17:02:21 -175.370782 0.016706 BFGS: 28 17:02:21 -175.370833 0.019560 BFGS: 29 17:02:22 -175.370848 0.020466 BFGS: 30 17:02:22 -175.370872 0.021181 BFGS: 31 17:02:22 -175.370909 0.021145 BFGS: 32 17:02:22 -175.370991 0.021046 BFGS: 33 17:02:22 -175.371136 0.029014 BFGS: 34 17:02:22 -175.371325 0.028045 BFGS: 35 17:02:22 -175.371452 0.015026 BFGS: 36 17:02:22 -175.371486 0.003326 BFGS: 37 17:02:22 -175.371489 0.000413 BFGS: 38 17:02:23 -175.371489 0.000106 BFGS: 39 17:02:23 -175.371489 0.000026 BFGS: 40 17:02:23 -175.371489 0.000003 BFGS: 41 17:02:23 -175.371489 0.000000 BFGS: 42 17:02:23 -175.371489 0.000000 BFGS: 43 17:02:23 -175.371489 0.000000 BFGS: 44 17:02:23 -175.371489 0.000000 Minimization converged after 44 steps. Maximum force component: 6.477553876962917e-09 eV/Angstrom Maximum stress component: 1.700715356525764e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [8.53305467e-33 6.30499055e-01 2.50000000e-01] [5.00000000e-01 3.69500945e-01 2.50000000e-01] [0.00000000e+00 3.69500945e-01 7.50000000e-01] [5.00000000e-01 6.30499055e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.04690486e-01] [7.50000000e-01 2.10409041e-36 6.95309514e-01] [7.50000000e-01 9.18848219e-40 1.95309514e-01] [2.50000000e-01 3.47877379e-36 3.04690486e-01] [2.50000000e-01 5.00000000e-01 9.53806507e-01] [7.50000000e-01 5.00000000e-01 5.46193493e-01] [7.50000000e-01 5.00000000e-01 4.61934926e-02] [2.50000000e-01 5.00000000e-01 4.53806507e-01] [8.81116684e-01 7.68247466e-01 1.16065631e-01] [6.18883316e-01 2.31752534e-01 1.16065631e-01] [1.18883316e-01 7.68247466e-01 3.83934369e-01] [3.81116684e-01 2.31752534e-01 3.83934369e-01] [1.18883316e-01 2.31752534e-01 8.83934369e-01] [3.81116684e-01 7.68247466e-01 8.83934369e-01] [8.81116684e-01 2.31752534e-01 6.16065631e-01] [6.18883316e-01 7.68247466e-01 6.16065631e-01]] cellpar = Cell([[7.7648042063831735, -2.291021726482629e-36, 0.0], [9.665356682372403e-36, 4.351835855351663, 0.0], [0.0, 0.0, 8.669965194760868]]) 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] [-1.53133762e-30 -2.64390726e-09 -1.70984915e-30] [ 1.53133762e-30 2.64390726e-09 0.00000000e+00] [-1.14850321e-30 2.64390726e-09 -3.47313108e-30] [ 7.65668809e-31 -2.64390726e-09 4.27462287e-31] [ 3.82834405e-31 -4.29124147e-31 1.43915255e-10] [ 0.00000000e+00 0.00000000e+00 -1.43915255e-10] [ 1.90615551e-66 8.58248293e-31 -1.43915255e-10] [-1.90615551e-66 -8.58248293e-31 1.43915255e-10] [-3.82834405e-31 1.12956092e-67 2.82034475e-09] [-9.57086012e-32 2.82390230e-68 -2.82034475e-09] [-1.19635751e-31 3.52987788e-68 -2.82034475e-09] [-3.82834405e-31 1.12956092e-67 2.82034475e-09] [ 5.53382237e-09 2.25981401e-10 6.47755388e-09] [-5.53382237e-09 -2.25981401e-10 6.47755388e-09] [-5.53382237e-09 2.25981401e-10 -6.47755388e-09] [ 5.53382237e-09 -2.25981401e-10 -6.47755388e-09] [-5.53382237e-09 -2.25981401e-10 -6.47755388e-09] [ 5.53382237e-09 2.25981401e-10 -6.47755388e-09] [ 5.53382237e-09 -2.25981401e-10 6.47755388e-09] [-5.53382237e-09 2.25981401e-10 6.47755388e-09]] stress = [-1.25406474e-11 8.05448449e-11 1.70071536e-10 0.00000000e+00 0.00000000e+00 1.16725951e-32] energy per atom = -7.3071453797614625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0