element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 14:26:20 -108.857063 1.114373 BFGS: 1 14:26:20 -108.929865 0.933856 BFGS: 2 14:26:21 -109.021317 0.434042 BFGS: 3 14:26:21 -109.034755 0.398620 BFGS: 4 14:26:21 -109.090009 0.353560 BFGS: 5 14:26:21 -109.143391 0.406063 BFGS: 6 14:26:21 -109.194757 0.436780 BFGS: 7 14:26:21 -109.243974 0.453913 BFGS: 8 14:26:21 -109.290846 0.460587 BFGS: 9 14:26:21 -109.335433 0.459393 BFGS: 10 14:26:21 -109.377999 0.452747 BFGS: 11 14:26:21 -109.418844 0.441058 BFGS: 12 14:26:21 -109.458320 0.426753 BFGS: 13 14:26:21 -109.496481 0.446898 BFGS: 14 14:26:21 -109.533061 0.479630 BFGS: 15 14:26:21 -109.568427 0.504308 BFGS: 16 14:26:21 -109.602303 0.522991 BFGS: 17 14:26:21 -109.634732 0.537566 BFGS: 18 14:26:21 -109.665662 0.548174 BFGS: 19 14:26:21 -109.695240 0.551535 BFGS: 20 14:26:21 -109.723148 0.546018 BFGS: 21 14:26:21 -109.749755 0.527658 BFGS: 22 14:26:21 -109.775301 0.494249 BFGS: 23 14:26:21 -109.800167 0.435905 BFGS: 24 14:26:21 -109.824977 0.335442 BFGS: 25 14:26:21 -109.843787 0.324828 BFGS: 26 14:26:21 -109.853964 0.335284 BFGS: 27 14:26:21 -109.867204 0.338174 BFGS: 28 14:26:21 -109.877096 0.327304 BFGS: 29 14:26:21 -109.894095 0.292654 BFGS: 30 14:26:21 -109.916611 0.232572 BFGS: 31 14:26:21 -109.931876 0.190579 BFGS: 32 14:26:21 -109.944921 0.153456 BFGS: 33 14:26:21 -109.955888 0.106245 BFGS: 34 14:26:21 -109.964472 0.082406 BFGS: 35 14:26:21 -109.970557 0.055166 BFGS: 36 14:26:21 -109.973928 0.026238 BFGS: 37 14:26:21 -109.974630 0.005710 BFGS: 38 14:26:21 -109.974634 0.004282 BFGS: 39 14:26:21 -109.974638 0.001105 BFGS: 40 14:26:21 -109.974638 0.000334 BFGS: 41 14:26:21 -109.974638 0.000056 BFGS: 42 14:26:21 -109.974638 0.000005 BFGS: 43 14:26:21 -109.974638 0.000001 BFGS: 44 14:26:21 -109.974638 0.000000 BFGS: 45 14:26:21 -109.974638 0.000000 BFGS: 46 14:26:21 -109.974638 0.000000 BFGS: 47 14:26:21 -109.974638 0.000000 Minimization converged after 47 steps. Maximum force component: 2.687034449978809e-09 eV/Angstrom Maximum stress component: 2.548954233234059e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.22848183 0.148571 0.20561821] [0.77151817 0.851429 0.70561821] [0.351429 0.72848183 0.45561821] [0.648571 0.27151817 0.95561821] [0.27151817 0.648571 0.04438179] [0.72848183 0.351429 0.54438179] [0.148571 0.22848183 0.79438179] [0.851429 0.77151817 0.29438179] [0.32945899 0.32945899 0. ] [0.67054101 0.67054101 0.5 ] [0.17054101 0.82945899 0.25 ] [0.82945899 0.17054101 0.75 ]] cellpar = Cell([[4.863844043163243, 1.1311180964592494e-36, -1.312109345304326e-37], [-6.660858151379938e-36, 4.863844043163244, -8.68217773048569e-18], [1.101504376373153e-54, -1.3020438858722679e-17, 6.089330095338333]]) forces = [[-1.94239024e-10 -3.35452563e-10 -2.68703445e-09] [ 1.94239024e-10 3.35452563e-10 -2.68703445e-09] [ 3.35452563e-10 -1.94239024e-10 -2.68703445e-09] [-3.35452563e-10 1.94239024e-10 -2.68703445e-09] [ 1.94239024e-10 -3.35452563e-10 2.68703445e-09] [-1.94239024e-10 3.35452563e-10 2.68703445e-09] [-3.35452563e-10 -1.94239024e-10 2.68703445e-09] [ 3.35452563e-10 1.94239024e-10 2.68703445e-09] [ 1.91777626e-09 1.91777626e-09 -3.42286550e-27] [-1.91777626e-09 -1.91777626e-09 3.42331584e-27] [-1.91777626e-09 1.91777626e-09 -3.42391629e-27] [ 1.91777626e-09 -1.91777626e-09 3.42541743e-27]] stress = [-2.54895423e-10 -2.54895423e-10 1.34295314e-10 -1.19278514e-28 8.41847879e-65 -3.35171361e-62] energy per atom = -9.164553200019878 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 14:26:23 -108.332191 0.592133 BFGS: 1 14:26:23 -108.349197 0.538291 BFGS: 2 14:26:23 -108.408238 0.264880 BFGS: 3 14:26:23 -108.431392 0.393863 BFGS: 4 14:26:23 -108.470549 0.524143 BFGS: 5 14:26:23 -108.516761 0.615542 BFGS: 6 14:26:23 -108.568787 0.687523 BFGS: 7 14:26:23 -108.624847 0.751576 BFGS: 8 14:26:23 -108.698423 0.783016 BFGS: 9 14:26:23 -108.787472 0.782857 BFGS: 10 14:26:23 -108.880817 0.771187 BFGS: 11 14:26:23 -108.973319 0.754630 BFGS: 12 14:26:23 -109.063052 0.737714 BFGS: 13 14:26:23 -109.148134 0.716753 BFGS: 14 14:26:23 -109.230316 0.684492 BFGS: 15 14:26:23 -109.308565 0.639384 BFGS: 16 14:26:23 -109.381079 0.585131 BFGS: 17 14:26:23 -109.446644 0.526039 BFGS: 18 14:26:23 -109.504381 0.464850 BFGS: 19 14:26:23 -109.554933 0.399177 BFGS: 20 14:26:23 -109.597934 0.331177 BFGS: 21 14:26:23 -109.633832 0.319441 BFGS: 22 14:26:23 -109.662987 0.377350 BFGS: 23 14:26:23 -109.685977 0.421537 BFGS: 24 14:26:23 -109.703632 0.463208 BFGS: 25 14:26:23 -109.717131 0.502341 BFGS: 26 14:26:23 -109.728025 0.525845 BFGS: 27 14:26:23 -109.739373 0.544891 BFGS: 28 14:26:23 -109.753279 0.552048 BFGS: 29 14:26:23 -109.770822 0.545293 BFGS: 30 14:26:23 -109.792029 0.529765 BFGS: 31 14:26:23 -109.816369 0.511498 BFGS: 32 14:26:23 -109.841838 0.483033 BFGS: 33 14:26:23 -109.867553 0.442192 BFGS: 34 14:26:23 -109.893444 0.390142 BFGS: 35 14:26:23 -109.918320 0.320659 BFGS: 36 14:26:23 -109.942080 0.251727 BFGS: 37 14:26:23 -109.959836 0.168047 BFGS: 38 14:26:23 -109.970878 0.073962 BFGS: 39 14:26:23 -109.973610 0.048906 BFGS: 40 14:26:23 -109.974109 0.034471 BFGS: 41 14:26:23 -109.974604 0.010838 BFGS: 42 14:26:23 -109.974623 0.006970 BFGS: 43 14:26:23 -109.974636 0.001772 BFGS: 44 14:26:23 -109.974638 0.000465 BFGS: 45 14:26:23 -109.974638 0.000113 BFGS: 46 14:26:23 -109.974638 0.000036 BFGS: 47 14:26:23 -109.974638 0.000012 BFGS: 48 14:26:23 -109.974638 0.000001 BFGS: 49 14:26:23 -109.974638 0.000001 BFGS: 50 14:26:23 -109.974638 0.000001 BFGS: 51 14:26:23 -109.974638 0.000001 BFGS: 52 14:26:23 -109.974638 0.000000 BFGS: 53 14:26:23 -109.974638 0.000000 BFGS: 54 14:26:23 -109.974638 0.000000 BFGS: 55 14:26:23 -109.974638 0.000000 BFGS: 56 14:26:23 -109.974638 0.000000 BFGS: 57 14:26:23 -109.974638 0.000000 BFGS: 58 14:26:23 -109.974638 0.000000 BFGS: 59 14:26:23 -109.974638 0.000000 BFGS: 60 14:26:23 -109.974638 0.000000 BFGS: 61 14:26:23 -109.974638 0.000000 BFGS: 62 14:26:23 -109.974638 0.000000 BFGS: 63 14:26:23 -109.974638 0.000000 BFGS: 64 14:26:23 -109.974638 0.000000 BFGS: 65 14:26:23 -109.974638 0.000000 BFGS: 66 14:26:23 -109.974638 0.000000 Minimization converged after 66 steps. Maximum force component: 9.236632778943102e-09 eV/Angstrom Maximum stress component: 4.930363060946354e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.22848183 0.148571 0.20561821] [0.77151817 0.851429 0.70561821] [0.351429 0.72848183 0.45561821] [0.648571 0.27151817 0.95561821] [0.27151817 0.648571 0.04438179] [0.72848183 0.351429 0.54438179] [0.148571 0.22848183 0.79438179] [0.851429 0.77151817 0.29438179] [0.32945899 0.32945899 0. ] [0.67054101 0.67054101 0.5 ] [0.17054101 0.82945899 0.25 ] [0.82945899 0.17054101 0.75 ]] cellpar = Cell([[4.863844043932894, 3.003993295458509e-36, 2.6096667693857465e-38], [6.188805297115824e-37, 4.863844043932894, 1.1250971523354324e-18], [-1.3181667393413142e-37, 1.6869568107885083e-18, 6.0893300949933495]]) forces = [[ 9.23663278e-09 9.93192594e-11 4.01040834e-09] [-9.23663278e-09 -9.93192594e-11 4.01040834e-09] [-9.93192594e-11 9.23663278e-09 4.01040834e-09] [ 9.93192594e-11 -9.23663278e-09 4.01040834e-09] [-9.23663278e-09 9.93192594e-11 -4.01040834e-09] [ 9.23663278e-09 -9.93192594e-11 -4.01040834e-09] [ 9.93192594e-11 9.23663278e-09 -4.01040834e-09] [-9.93192594e-11 -9.23663278e-09 -4.01040834e-09] [-1.00004722e-09 -1.00004722e-09 -2.32530340e-28] [ 1.00004722e-09 1.00004722e-09 2.30428750e-28] [ 1.00004722e-09 -1.00004722e-09 -2.30728977e-28] [-1.00004722e-09 1.00004722e-09 2.33731249e-28]] stress = [ 4.93036306e-11 4.93036306e-11 2.90487012e-12 4.46355750e-28 9.68721846e-49 -1.51361240e-63] energy per atom = -9.164553200019865 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0