element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_85_4g_2g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7737', '0.37219396', '0.75070786', '0.43764345', '0.51086144', '0.074332732', '0.93011777', '0.86349506', '0.75414186', '0.56165728', '0.012539893', '0.88902892', '0.89081513', '0.51141361', '0.83350855', '0.51210992', '0.73140407', '0.82974159', '0.98709477', '0.28625944'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.50070786 0.68764345 0.51086144] [0.82433273 0.18011777 0.86349506] [0.50414186 0.81165728 0.01253989] [0.63902892 0.14081513 0.51141361] [0.58350855 0.76210992 0.73140407] [0.57974159 0.23709477 0.28625944]] spacegroup = 85 cell = [[11.7737, 0, 0], [0, 11.7737, 0], [0, 0, 4.3821]] ========================================= Step Time Energy fmax BFGS: 0 19:01:07 -427.623940 2.7541 BFGS: 1 19:01:07 -428.963931 1.3795 BFGS: 2 19:01:07 -429.474231 0.3807 BFGS: 3 19:01:07 -429.508119 0.2717 BFGS: 4 19:01:08 -429.528653 0.2488 BFGS: 5 19:01:08 -429.538211 0.2439 BFGS: 6 19:01:08 -429.566133 0.2499 BFGS: 7 19:01:08 -429.584244 0.2505 BFGS: 8 19:01:08 -429.607738 0.2425 BFGS: 9 19:01:08 -429.634821 0.2580 BFGS: 10 19:01:08 -429.663293 0.2361 BFGS: 11 19:01:08 -429.692513 0.2437 BFGS: 12 19:01:08 -429.720321 0.2158 BFGS: 13 19:01:08 -429.744583 0.1691 BFGS: 14 19:01:08 -429.763253 0.1346 BFGS: 15 19:01:08 -429.774322 0.1213 BFGS: 16 19:01:08 -429.776820 0.0842 BFGS: 17 19:01:08 -429.778297 0.0370 BFGS: 18 19:01:08 -429.778667 0.0387 BFGS: 19 19:01:08 -429.778948 0.0387 BFGS: 20 19:01:08 -429.779335 0.0357 BFGS: 21 19:01:08 -429.779773 0.0281 BFGS: 22 19:01:08 -429.780068 0.0195 BFGS: 23 19:01:08 -429.780184 0.0148 BFGS: 24 19:01:08 -429.780223 0.0135 BFGS: 25 19:01:08 -429.780245 0.0132 BFGS: 26 19:01:08 -429.780265 0.0131 BFGS: 27 19:01:08 -429.780291 0.0128 BFGS: 28 19:01:08 -429.780330 0.0123 BFGS: 29 19:01:08 -429.780387 0.0114 BFGS: 30 19:01:08 -429.780452 0.0104 BFGS: 31 19:01:08 -429.780516 0.0096 BFGS: 32 19:01:08 -429.780584 0.0090 BFGS: 33 19:01:08 -429.780669 0.0098 BFGS: 34 19:01:08 -429.780765 0.0128 BFGS: 35 19:01:08 -429.780836 0.0106 BFGS: 36 19:01:08 -429.780870 0.0057 BFGS: 37 19:01:08 -429.780891 0.0070 BFGS: 38 19:01:08 -429.780918 0.0085 BFGS: 39 19:01:08 -429.780954 0.0079 BFGS: 40 19:01:08 -429.780994 0.0070 BFGS: 41 19:01:08 -429.781034 0.0068 BFGS: 42 19:01:08 -429.781069 0.0065 BFGS: 43 19:01:08 -429.781094 0.0058 BFGS: 44 19:01:08 -429.781105 0.0029 BFGS: 45 19:01:08 -429.781108 0.0016 BFGS: 46 19:01:08 -429.781109 0.0014 BFGS: 47 19:01:08 -429.781111 0.0015 BFGS: 48 19:01:08 -429.781112 0.0016 BFGS: 49 19:01:08 -429.781115 0.0020 BFGS: 50 19:01:08 -429.781117 0.0025 BFGS: 51 19:01:08 -429.781122 0.0026 BFGS: 52 19:01:08 -429.781127 0.0032 BFGS: 53 19:01:08 -429.781132 0.0025 BFGS: 54 19:01:08 -429.781134 0.0009 BFGS: 55 19:01:08 -429.781134 0.0001 BFGS: 56 19:01:08 -429.781134 0.0000 BFGS: 57 19:01:08 -429.781134 0.0000 BFGS: 58 19:01:08 -429.781134 0.0000 BFGS: 59 19:01:08 -429.781134 0.0000 BFGS: 60 19:01:08 -429.781134 0.0000 BFGS: 61 19:01:08 -429.781134 0.0000 BFGS: 62 19:01:08 -429.781134 0.0000 BFGS: 63 19:01:08 -429.781134 0.0000 Minimization converged after 63 steps. Maximum force component: 7.511763976196083e-09 eV/Angstrom Maximum stress component: 6.973466232644779e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 6.93634307e-01 5.00000000e-01] [5.00000000e-01 3.06365693e-01 5.00000000e-01] [8.06365693e-01 1.00000000e+00 5.00000000e-01] [1.93634307e-01 3.00601766e-11 5.00000000e-01] [3.00599545e-11 8.06365693e-01 5.00000000e-01] [1.00000000e+00 1.93634307e-01 5.00000000e-01] [6.93634307e-01 5.00000000e-01 5.00000000e-01] [3.06365693e-01 5.00000000e-01 5.00000000e-01] [8.24559907e-01 1.75440093e-01 8.65635402e-01] [1.75440093e-01 8.24559907e-01 8.65635402e-01] [3.24559907e-01 3.24559907e-01 8.65635402e-01] [6.75440093e-01 6.75440093e-01 8.65635402e-01] [6.75440093e-01 3.24559907e-01 1.34364598e-01] [3.24559907e-01 6.75440093e-01 1.34364598e-01] [1.75440093e-01 1.75440093e-01 1.34364598e-01] [8.24559907e-01 8.24559907e-01 1.34364598e-01] [5.00000000e-01 8.11687416e-01 1.00000000e+00] [5.00000000e-01 1.88312584e-01 1.00000000e+00] [6.88312584e-01 1.00000000e+00 1.00000000e+00] [3.11687416e-01 5.52957680e-11 1.00000000e+00] [5.52951018e-11 6.88312584e-01 1.91628491e-10] [1.00000000e+00 3.11687416e-01 1.91628491e-10] [8.11687416e-01 5.00000000e-01 1.91628491e-10] [1.88312584e-01 5.00000000e-01 1.91628491e-10] [6.44260634e-01 1.44260634e-01 5.00000000e-01] [3.55739366e-01 8.55739366e-01 5.00000000e-01] [3.55739366e-01 1.44260634e-01 5.00000000e-01] [6.44260634e-01 8.55739366e-01 5.00000000e-01] [8.55739366e-01 3.55739366e-01 5.00000000e-01] [1.44260634e-01 6.44260634e-01 5.00000000e-01] [1.44260634e-01 3.55739366e-01 5.00000000e-01] [8.55739366e-01 6.44260634e-01 5.00000000e-01] [5.82703831e-01 7.62545450e-01 7.29707848e-01] [4.17296169e-01 2.37454550e-01 7.29707848e-01] [7.37454550e-01 8.27038313e-02 7.29707848e-01] [2.62545450e-01 9.17296169e-01 7.29707848e-01] [9.17296169e-01 7.37454550e-01 2.70292152e-01] [8.27038313e-02 2.62545450e-01 2.70292152e-01] [7.62545450e-01 4.17296169e-01 2.70292152e-01] [2.37454550e-01 5.82703831e-01 2.70292152e-01] [5.82703831e-01 2.37454550e-01 2.70292152e-01] [4.17296169e-01 7.62545450e-01 2.70292152e-01] [2.62545450e-01 8.27038314e-02 2.70292152e-01] [7.37454550e-01 9.17296169e-01 2.70292152e-01] [9.17296169e-01 2.62545450e-01 7.29707848e-01] [8.27038314e-02 7.37454550e-01 7.29707848e-01] [2.37454550e-01 4.17296169e-01 7.29707848e-01] [7.62545450e-01 5.82703831e-01 7.29707848e-01]] cellpar = Cell([[11.655329989018304, -2.452898217373532e-18, 6.93910777620554e-36], [2.452898217373532e-18, 11.655329989018304, 1.4466424755426056e-19], [-2.4756034938259064e-36, 5.3994444924517076e-20, 4.327058884651609]]) forces = [[ 6.26582545e-09 -2.40231457e-10 -5.20229618e-09] [-6.26582545e-09 2.40231457e-10 -5.20229618e-09] [ 2.40231457e-10 6.26582545e-09 -5.20229618e-09] [-2.40231457e-10 -6.26582545e-09 -5.20229618e-09] [-6.26582545e-09 2.40231457e-10 5.20229618e-09] [ 6.26582545e-09 -2.40231457e-10 5.20229618e-09] [-2.40231457e-10 -6.26582545e-09 5.20229618e-09] [ 2.40231457e-10 6.26582545e-09 5.20229618e-09] [-2.39471293e-09 -2.87907958e-09 -1.90330533e-09] [ 2.39471293e-09 2.87907958e-09 -1.90330533e-09] [ 2.87907958e-09 -2.39471293e-09 -1.90330533e-09] [-2.87907958e-09 2.39471293e-09 -1.90330533e-09] [ 2.39471293e-09 2.87907958e-09 1.90330533e-09] [-2.39471293e-09 -2.87907958e-09 1.90330533e-09] [-2.87907958e-09 2.39471293e-09 1.90330533e-09] [ 2.87907958e-09 -2.39471293e-09 1.90330533e-09] [ 3.76104698e-09 1.32896906e-09 7.51176398e-09] [-3.76104698e-09 -1.32896906e-09 7.51176398e-09] [-1.32896906e-09 3.76104698e-09 7.51176398e-09] [ 1.32896906e-09 -3.76104698e-09 7.51176398e-09] [-3.76104698e-09 -1.32896906e-09 -7.51176398e-09] [ 3.76104698e-09 1.32896906e-09 -7.51176398e-09] [ 1.32896906e-09 -3.76104698e-09 -7.51176398e-09] [-1.32896906e-09 3.76104698e-09 -7.51176398e-09] [ 4.98161230e-09 -3.28764445e-09 -7.10193276e-09] [-4.98161230e-09 3.28764445e-09 -7.10193276e-09] [ 3.28764445e-09 4.98161230e-09 -7.10193276e-09] [-3.28764445e-09 -4.98161230e-09 -7.10193276e-09] [-4.98161230e-09 3.28764445e-09 7.10193276e-09] [ 4.98161230e-09 -3.28764445e-09 7.10193276e-09] [-3.28764445e-09 -4.98161230e-09 7.10193276e-09] [ 3.28764445e-09 4.98161230e-09 7.10193276e-09] [ 3.50757492e-11 7.97681841e-10 2.15992700e-09] [-3.50757492e-11 -7.97681841e-10 2.15992700e-09] [-7.97681841e-10 3.50757492e-11 2.15992700e-09] [ 7.97681841e-10 -3.50757492e-11 2.15992700e-09] [-3.50757492e-11 -7.97681841e-10 -2.15992700e-09] [ 3.50757492e-11 7.97681841e-10 -2.15992700e-09] [ 7.97681841e-10 -3.50757492e-11 -2.15992700e-09] [-7.97681841e-10 3.50757492e-11 -2.15992700e-09] [ 1.55556445e-09 -1.10770120e-09 6.33901946e-09] [-1.55556445e-09 1.10770120e-09 6.33901946e-09] [ 1.10770120e-09 1.55556445e-09 6.33901946e-09] [-1.10770120e-09 -1.55556445e-09 6.33901946e-09] [-1.55556445e-09 1.10770120e-09 -6.33901946e-09] [ 1.55556445e-09 -1.10770120e-09 -6.33901946e-09] [-1.10770120e-09 -1.55556445e-09 -6.33901946e-09] [ 1.10770120e-09 1.55556445e-09 -6.33901946e-09]] stress = [-1.37869857e-11 -1.37869857e-11 -6.97346623e-11 1.95520846e-33 -2.38854976e-48 1.16139856e-32] energy per atom = -8.953773619929995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP48_85_4g_2g, while relaxed is A2B_tP48_125_iklm_n. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.