element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_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: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 15:42:39 -326.815648 1.0027 BFGS: 1 15:42:40 -327.058218 0.7697 BFGS: 2 15:42:40 -327.182962 0.6105 BFGS: 3 15:42:40 -327.205655 0.5616 BFGS: 4 15:42:41 -327.249548 0.4428 BFGS: 5 15:42:41 -327.293705 0.3870 BFGS: 6 15:42:41 -327.337571 0.3776 BFGS: 7 15:42:41 -327.379225 0.3087 BFGS: 8 15:42:41 -327.414752 0.2527 BFGS: 9 15:42:41 -327.443306 0.2272 BFGS: 10 15:42:41 -327.467019 0.2188 BFGS: 11 15:42:42 -327.489715 0.1962 BFGS: 12 15:42:42 -327.514206 0.2192 BFGS: 13 15:42:42 -327.536858 0.1691 BFGS: 14 15:42:42 -327.551193 0.1765 BFGS: 15 15:42:42 -327.563766 0.1883 BFGS: 16 15:42:42 -327.581163 0.1972 BFGS: 17 15:42:43 -327.612634 0.2985 BFGS: 18 15:42:43 -327.641297 0.3399 BFGS: 19 15:42:43 -327.666385 0.3351 BFGS: 20 15:42:43 -327.689183 0.3047 BFGS: 21 15:42:43 -327.710805 0.2549 BFGS: 22 15:42:44 -327.730040 0.1894 BFGS: 23 15:42:44 -327.746385 0.1839 BFGS: 24 15:42:44 -327.759231 0.1818 BFGS: 25 15:42:44 -327.766186 0.1798 BFGS: 26 15:42:45 -327.774136 0.1803 BFGS: 27 15:42:45 -327.781355 0.1803 BFGS: 28 15:42:45 -327.788211 0.1785 BFGS: 29 15:42:45 -327.794867 0.1771 BFGS: 30 15:42:46 -327.800483 0.1610 BFGS: 31 15:42:46 -327.804176 0.1507 BFGS: 32 15:42:46 -327.807196 0.1432 BFGS: 33 15:42:47 -327.811428 0.1334 BFGS: 34 15:42:47 -327.816644 0.1375 BFGS: 35 15:42:48 -327.822887 0.1570 BFGS: 36 15:42:48 -327.829864 0.1597 BFGS: 37 15:42:49 -327.837063 0.1548 BFGS: 38 15:42:49 -327.844294 0.1426 BFGS: 39 15:42:50 -327.851188 0.1380 BFGS: 40 15:42:50 -327.857808 0.1396 BFGS: 41 15:42:51 -327.864079 0.1385 BFGS: 42 15:42:52 -327.869956 0.1348 BFGS: 43 15:42:52 -327.875414 0.1288 BFGS: 44 15:42:53 -327.880407 0.1205 BFGS: 45 15:42:53 -327.884897 0.1100 BFGS: 46 15:42:54 -327.888878 0.0972 BFGS: 47 15:42:55 -327.892362 0.0817 BFGS: 48 15:42:57 -327.895293 0.0632 BFGS: 49 15:42:57 -327.897545 0.0416 BFGS: 50 15:42:58 -327.898751 0.0326 BFGS: 51 15:42:59 -327.899430 0.0238 BFGS: 52 15:43:00 -327.899971 0.0099 BFGS: 53 15:43:01 -327.900050 0.0057 BFGS: 54 15:43:02 -327.900060 0.0034 BFGS: 55 15:43:02 -327.900064 0.0020 BFGS: 56 15:43:04 -327.900067 0.0018 BFGS: 57 15:43:04 -327.900069 0.0018 BFGS: 58 15:43:05 -327.900070 0.0012 BFGS: 59 15:43:06 -327.900071 0.0007 BFGS: 60 15:43:07 -327.900071 0.0003 BFGS: 61 15:43:07 -327.900072 0.0001 BFGS: 62 15:43:08 -327.900072 0.0000 BFGS: 63 15:43:09 -327.900072 0.0000 BFGS: 64 15:43:10 -327.900072 0.0000 BFGS: 65 15:43:10 -327.900072 0.0000 BFGS: 66 15:43:11 -327.900072 0.0000 BFGS: 67 15:43:12 -327.900072 0.0000 BFGS: 68 15:43:12 -327.900072 0.0000 BFGS: 69 15:43:13 -327.900072 0.0000 Minimization converged after 69 steps. Maximum force component: 6.611634527191328e-09 eV/Angstrom Maximum stress component: 2.5753544213635154e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.43123766 0.13209052 0.43295254] [0.56876234 0.86790948 0.93295254] [0.36790948 0.93123766 0.18295254] [0.63209052 0.06876234 0.68295254] [0.06876234 0.63209052 0.31704746] [0.93123766 0.36790948 0.81704746] [0.13209052 0.43123766 0.56704746] [0.86790948 0.56876234 0.06704746] [0.1092448 0.12060227 0.30604436] [0.8907552 0.87939773 0.80604436] [0.37939773 0.6092448 0.05604436] [0.62060227 0.3907552 0.55604436] [0.3907552 0.62060227 0.44395564] [0.6092448 0.37939773 0.94395564] [0.12060227 0.1092448 0.69395564] [0.87939773 0.8907552 0.19395564] [0.36775041 0.27701158 0.14998085] [0.63224959 0.72298842 0.64998085] [0.22298842 0.86775041 0.89998085] [0.77701158 0.13224959 0.39998085] [0.13224959 0.77701158 0.60001915] [0.86775041 0.22298842 0.10001915] [0.27701158 0.36775041 0.85001915] [0.72298842 0.63224959 0.35001915] [0.4072035 0.4072035 0. ] [0.5927965 0.5927965 0.5 ] [0.0927965 0.9072035 0.75 ] [0.9072035 0.0927965 0.25 ] [0.31834938 0.11539374 0.26969079] [0.68165062 0.88460626 0.76969079] [0.38460626 0.81834938 0.01969079] [0.61539374 0.18165062 0.51969079] [0.18165062 0.61539374 0.48030921] [0.81834938 0.38460626 0.98030921] [0.11539374 0.31834938 0.73030921] [0.88460626 0.68165062 0.23030921]] cellpar = Cell([[7.509164982957254, -1.4004935957619334e-35, 5.748497938400296e-38], [-7.764249106976917e-37, 7.509164982957258, -2.156737164627531e-18], [-1.0461192706053236e-36, -2.412777482074027e-18, 8.29006864277449]]) forces = [[-3.34030911e-10 3.32439346e-09 -1.16432590e-09] [ 3.34030911e-10 -3.32439346e-09 -1.16432590e-09] [-3.32439346e-09 -3.34030911e-10 -1.16432590e-09] [ 3.32439346e-09 3.34030911e-10 -1.16432590e-09] [ 3.34030911e-10 3.32439346e-09 1.16432590e-09] [-3.34030911e-10 -3.32439346e-09 1.16432590e-09] [ 3.32439346e-09 -3.34030911e-10 1.16432590e-09] [-3.32439346e-09 3.34030911e-10 1.16432590e-09] [ 1.64429232e-09 1.63903835e-10 -2.56432841e-09] [-1.64429232e-09 -1.63903835e-10 -2.56432841e-09] [-1.63903835e-10 1.64429232e-09 -2.56432841e-09] [ 1.63903835e-10 -1.64429232e-09 -2.56432841e-09] [-1.64429232e-09 1.63903835e-10 2.56432841e-09] [ 1.64429232e-09 -1.63903835e-10 2.56432841e-09] [ 1.63903835e-10 1.64429232e-09 2.56432841e-09] [-1.63903835e-10 -1.64429232e-09 2.56432841e-09] [-1.83197003e-09 -6.61163453e-09 5.98306086e-09] [ 1.83197003e-09 6.61163453e-09 5.98306086e-09] [ 6.61163453e-09 -1.83197003e-09 5.98306086e-09] [-6.61163453e-09 1.83197003e-09 5.98306086e-09] [ 1.83197003e-09 -6.61163453e-09 -5.98306086e-09] [-1.83197003e-09 6.61163453e-09 -5.98306086e-09] [-6.61163453e-09 -1.83197003e-09 -5.98306086e-09] [ 6.61163453e-09 1.83197003e-09 -5.98306086e-09] [ 4.21725462e-09 4.21725462e-09 -1.20430604e-27] [-4.21725462e-09 -4.21725462e-09 1.21288941e-27] [-4.21725462e-09 4.21725462e-09 -1.20798463e-27] [ 4.21725462e-09 -4.21725462e-09 1.22106405e-27] [-1.14225905e-11 3.51392560e-09 -2.02828130e-09] [ 1.14225905e-11 -3.51392560e-09 -2.02828130e-09] [-3.51392560e-09 -1.14225905e-11 -2.02828130e-09] [ 3.51392560e-09 1.14225905e-11 -2.02828130e-09] [ 1.14225905e-11 3.51392560e-09 2.02828130e-09] [-1.14225905e-11 -3.51392560e-09 2.02828130e-09] [ 3.51392560e-09 -1.14225905e-11 2.02828130e-09] [-3.51392560e-09 1.14225905e-11 2.02828130e-09]] stress = [ 2.57535442e-10 2.57535442e-10 1.91061615e-10 -1.34767953e-28 3.11300170e-48 3.01245045e-63] energy per atom = -9.108335319922316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0