element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 18:41:50 -51.577580 1.0717 BFGS: 1 18:41:50 -51.814741 0.9149 BFGS: 2 18:41:50 -52.277285 0.3581 BFGS: 3 18:41:50 -52.333375 0.2104 BFGS: 4 18:41:50 -52.341239 0.1833 BFGS: 5 18:41:50 -52.368582 0.1289 BFGS: 6 18:41:50 -52.371813 0.1267 BFGS: 7 18:41:50 -52.386702 0.0778 BFGS: 8 18:41:50 -52.389048 0.0823 BFGS: 9 18:41:50 -52.393403 0.0891 BFGS: 10 18:41:50 -52.399977 0.1195 BFGS: 11 18:41:50 -52.411967 0.1597 BFGS: 12 18:41:50 -52.426488 0.1883 BFGS: 13 18:41:50 -52.442604 0.1979 BFGS: 14 18:41:50 -52.461664 0.2175 BFGS: 15 18:41:51 -52.484662 0.2106 BFGS: 16 18:41:51 -52.507191 0.1813 BFGS: 17 18:41:51 -52.526566 0.1532 BFGS: 18 18:41:51 -52.541827 0.1391 BFGS: 19 18:41:51 -52.555118 0.1342 BFGS: 20 18:41:51 -52.570450 0.1070 BFGS: 21 18:41:51 -52.580842 0.1121 BFGS: 22 18:41:51 -52.583696 0.1152 BFGS: 23 18:41:51 -52.585191 0.1147 BFGS: 24 18:41:51 -52.586889 0.1130 BFGS: 25 18:41:51 -52.589705 0.1104 BFGS: 26 18:41:51 -52.594253 0.1089 BFGS: 27 18:41:51 -52.600842 0.1384 BFGS: 28 18:41:51 -52.607464 0.1466 BFGS: 29 18:41:51 -52.614599 0.1445 BFGS: 30 18:41:51 -52.622185 0.1361 BFGS: 31 18:41:51 -52.630069 0.1226 BFGS: 32 18:41:51 -52.638058 0.1040 BFGS: 33 18:41:51 -52.645896 0.0858 BFGS: 34 18:41:51 -52.653181 0.0708 BFGS: 35 18:41:51 -52.658080 0.0543 BFGS: 36 18:41:51 -52.660812 0.0386 BFGS: 37 18:41:51 -52.661656 0.0286 BFGS: 38 18:41:51 -52.662034 0.0270 BFGS: 39 18:41:51 -52.662247 0.0260 BFGS: 40 18:41:51 -52.662406 0.0249 BFGS: 41 18:41:51 -52.662596 0.0240 BFGS: 42 18:41:51 -52.662763 0.0240 BFGS: 43 18:41:51 -52.662888 0.0245 BFGS: 44 18:41:51 -52.663000 0.0250 BFGS: 45 18:41:51 -52.663147 0.0250 BFGS: 46 18:41:51 -52.663322 0.0240 BFGS: 47 18:41:51 -52.663483 0.0220 BFGS: 48 18:41:51 -52.663617 0.0199 BFGS: 49 18:41:51 -52.663750 0.0181 BFGS: 50 18:41:51 -52.663884 0.0169 BFGS: 51 18:41:51 -52.663985 0.0170 BFGS: 52 18:41:51 -52.664044 0.0177 BFGS: 53 18:41:51 -52.664099 0.0185 BFGS: 54 18:41:51 -52.664204 0.0192 BFGS: 55 18:41:51 -52.664426 0.0232 BFGS: 56 18:41:51 -52.664860 0.0320 BFGS: 57 18:41:51 -52.665544 0.0364 BFGS: 58 18:41:51 -52.666204 0.0315 BFGS: 59 18:41:51 -52.666801 0.0262 BFGS: 60 18:41:51 -52.667220 0.0192 BFGS: 61 18:41:51 -52.667385 0.0107 BFGS: 62 18:41:51 -52.667465 0.0031 BFGS: 63 18:41:51 -52.667476 0.0011 BFGS: 64 18:41:51 -52.667477 0.0007 BFGS: 65 18:41:51 -52.667477 0.0006 BFGS: 66 18:41:51 -52.667477 0.0005 BFGS: 67 18:41:51 -52.667478 0.0007 BFGS: 68 18:41:51 -52.667479 0.0009 BFGS: 69 18:41:51 -52.667479 0.0007 BFGS: 70 18:41:51 -52.667480 0.0003 BFGS: 71 18:41:51 -52.667480 0.0001 BFGS: 72 18:41:51 -52.667480 0.0001 BFGS: 73 18:41:51 -52.667480 0.0001 BFGS: 74 18:41:51 -52.667480 0.0001 BFGS: 75 18:41:51 -52.667480 0.0001 BFGS: 76 18:41:51 -52.667480 0.0002 BFGS: 77 18:41:51 -52.667480 0.0003 BFGS: 78 18:41:51 -52.667480 0.0005 BFGS: 79 18:41:51 -52.667480 0.0005 BFGS: 80 18:41:51 -52.667481 0.0003 BFGS: 81 18:41:51 -52.667481 0.0001 BFGS: 82 18:41:51 -52.667481 0.0000 BFGS: 83 18:41:51 -52.667481 0.0000 BFGS: 84 18:41:51 -52.667481 0.0000 BFGS: 85 18:41:51 -52.667481 0.0000 BFGS: 86 18:41:51 -52.667481 0.0000 Minimization converged after 86 steps. Maximum force component: 4.795769480863722e-09 eV/Angstrom Maximum stress component: 5.4441262818147587e-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 = [[4.78785127e-01 9.78785128e-01 2.50000000e-01] [5.21214873e-01 2.12148723e-02 7.50000000e-01] [5.21214872e-01 9.78785127e-01 5.00000000e-01] [4.78785128e-01 2.12148727e-02 4.10934175e-11] [2.12148727e-02 4.78785128e-01 1.00000000e+00] [9.78785127e-01 5.21214872e-01 5.00000000e-01] [9.78785128e-01 4.78785127e-01 7.50000000e-01] [2.12148723e-02 5.21214873e-01 2.50000000e-01] [2.71214873e-01 8.75000000e-01 1.46214872e-01] [7.28785127e-01 1.25000000e-01 6.46214872e-01] [6.25000000e-01 7.71214873e-01 3.96214872e-01] [3.75000000e-01 2.28785127e-01 8.96214872e-01] [2.28785127e-01 3.75000000e-01 1.03785128e-01] [7.71214873e-01 6.25000000e-01 6.03785128e-01] [8.75000000e-01 2.71214873e-01 8.53785128e-01] [1.25000000e-01 7.28785127e-01 3.53785128e-01] [2.71214872e-01 1.25000000e-01 1.03785127e-01] [7.28785128e-01 8.75000000e-01 6.03785127e-01] [3.75000000e-01 7.71214872e-01 3.53785127e-01] [6.25000000e-01 2.28785128e-01 8.53785127e-01] [2.28785128e-01 6.25000000e-01 1.46214873e-01] [7.71214872e-01 3.75000000e-01 6.46214873e-01] [1.25000000e-01 2.71214872e-01 8.96214873e-01] [8.75000000e-01 7.28785128e-01 3.96214873e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [3.75000000e-01 1.13902145e-11 1.25000000e-01] [6.25000000e-01 1.00000000e+00 6.25000000e-01] [5.00000000e-01 8.75000000e-01 3.75000000e-01] [5.00000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 5.00000000e-01 1.25000000e-01] [8.75000000e-01 5.00000000e-01 6.25000000e-01] [1.13902219e-11 3.75000000e-01 8.75000000e-01] [1.00000000e+00 6.25000000e-01 3.75000000e-01]] cellpar = Cell([[9.830748778514812, 5.5276034590129846e-36, 5.9749816227895e-39], [-1.3944929755824918e-36, 9.83074877851481, 1.2186610036406627e-18], [4.431205046094193e-37, 1.1716420310432215e-18, 9.830748772930463]]) forces = [[ 2.41936714e-09 -3.75246386e-09 3.78887429e-09] [-2.41936714e-09 3.75246386e-09 3.78887429e-09] [ 3.75246386e-09 2.41936714e-09 3.78887429e-09] [-3.75246386e-09 -2.41936714e-09 3.78887429e-09] [-2.41936714e-09 -3.75246386e-09 -3.78887429e-09] [ 2.41936714e-09 3.75246386e-09 -3.78887429e-09] [-3.75246386e-09 2.41936714e-09 -3.78887429e-09] [ 3.75246386e-09 -2.41936714e-09 -3.78887429e-09] [-1.66964216e-09 -1.52042134e-09 1.80175734e-09] [ 1.66964216e-09 1.52042134e-09 1.80175734e-09] [ 1.52042134e-09 -1.66964216e-09 1.80175734e-09] [-1.52042134e-09 1.66964216e-09 1.80175734e-09] [ 1.66964216e-09 -1.52042134e-09 -1.80175734e-09] [-1.66964216e-09 1.52042134e-09 -1.80175734e-09] [-1.52042134e-09 -1.66964216e-09 -1.80175734e-09] [ 1.52042134e-09 1.66964216e-09 -1.80175734e-09] [ 8.75752090e-10 4.79576948e-09 -1.45864129e-09] [-8.75752090e-10 -4.79576948e-09 -1.45864129e-09] [-4.79576948e-09 8.75752090e-10 -1.45864129e-09] [ 4.79576948e-09 -8.75752090e-10 -1.45864129e-09] [-8.75752090e-10 4.79576948e-09 1.45864129e-09] [ 8.75752090e-10 -4.79576948e-09 1.45864129e-09] [ 4.79576948e-09 8.75752090e-10 1.45864129e-09] [-4.79576948e-09 -8.75752090e-10 1.45864129e-09] [-3.51094258e-09 -3.51094258e-09 -4.35110049e-28] [ 3.51094258e-09 3.51094258e-09 4.35231222e-28] [ 3.51094258e-09 -3.51094258e-09 -4.35715916e-28] [-3.51094258e-09 3.51094258e-09 4.35685622e-28] [ 2.18337792e-09 -2.73231658e-09 -1.02015791e-09] [-2.18337792e-09 2.73231658e-09 -1.02015791e-09] [ 2.73231658e-09 2.18337792e-09 -1.02015791e-09] [-2.73231658e-09 -2.18337792e-09 -1.02015791e-09] [-2.18337792e-09 -2.73231658e-09 1.02015791e-09] [ 2.18337792e-09 2.73231658e-09 1.02015791e-09] [-2.73231658e-09 2.18337792e-09 1.02015791e-09] [ 2.73231658e-09 -2.18337792e-09 1.02015791e-09]] stress = [-3.95426969e-12 -3.95426969e-12 -5.44412628e-11 -1.37240519e-27 -2.27569866e-48 -9.25979816e-65] energy per atom = -1.462985576506557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP36_92_3b_ab, while relaxed is A2B_cI36_214_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.