element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC48_15_ae3f_2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2218', '1.7345399', '1.0053449', '120.1697', '0.38297265', '0.26809323', '0.12365979', '0.94272102', '0.3097446', '0.10419553', '0.3288151', '0.017903941', '0.21138494', '0.47811122', '0.14057703', '0.10837587', '0.073344259', '0.50606235', '0.15851462', '0.54012699'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.38297265 0.25 ] [0.26809323 0.12365979 0.94272102] [0.3097446 0.10419553 0.3288151 ] [0.01790394 0.21138494 0.47811122] [0.14057703 0.10837587 0.07334426] [0.50606235 0.15851462 0.54012699]] spacegroup = 15 cell = [[7.2218, 0, 0], [0, 12.5265, 0], [-3.6488070820091, 0, 6.2769112657644]] ========================================= Step Time Energy fmax BFGS: 0 09:34:46 -361.073502 2.317159 BFGS: 1 09:34:46 -362.390236 1.121795 BFGS: 2 09:34:46 -362.765864 0.479055 BFGS: 3 09:34:47 -362.834188 0.324346 BFGS: 4 09:34:47 -362.862875 0.308963 BFGS: 5 09:34:47 -362.913860 0.347593 BFGS: 6 09:34:47 -362.979298 0.435450 BFGS: 7 09:34:47 -363.041085 0.374140 BFGS: 8 09:34:47 -363.076278 0.363554 BFGS: 9 09:34:47 -363.100407 0.352851 BFGS: 10 09:34:47 -363.129621 0.335145 BFGS: 11 09:34:47 -363.160303 0.310908 BFGS: 12 09:34:48 -363.187173 0.283659 BFGS: 13 09:34:48 -363.211649 0.252497 BFGS: 14 09:34:48 -363.233963 0.216780 BFGS: 15 09:34:48 -363.253445 0.188609 BFGS: 16 09:34:48 -363.266440 0.149521 BFGS: 17 09:34:48 -363.272092 0.137997 BFGS: 18 09:34:48 -363.275589 0.132155 BFGS: 19 09:34:48 -363.278305 0.129091 BFGS: 20 09:34:48 -363.282501 0.125267 BFGS: 21 09:34:48 -363.287750 0.120530 BFGS: 22 09:34:48 -363.294095 0.113548 BFGS: 23 09:34:48 -363.300586 0.107392 BFGS: 24 09:34:48 -363.306491 0.116168 BFGS: 25 09:34:48 -363.311078 0.084164 BFGS: 26 09:34:48 -363.314255 0.091219 BFGS: 27 09:34:48 -363.316394 0.091544 BFGS: 28 09:34:48 -363.318203 0.089691 BFGS: 29 09:34:48 -363.320039 0.087561 BFGS: 30 09:34:48 -363.321843 0.085890 BFGS: 31 09:34:48 -363.323610 0.084474 BFGS: 32 09:34:48 -363.325441 0.082410 BFGS: 33 09:34:48 -363.327370 0.078392 BFGS: 34 09:34:49 -363.329318 0.071296 BFGS: 35 09:34:49 -363.331233 0.068612 BFGS: 36 09:34:49 -363.333160 0.056073 BFGS: 37 09:34:49 -363.334979 0.066501 BFGS: 38 09:34:49 -363.336284 0.048523 BFGS: 39 09:34:49 -363.337024 0.045230 BFGS: 40 09:34:49 -363.337537 0.035289 BFGS: 41 09:34:49 -363.338040 0.033558 BFGS: 42 09:34:49 -363.338476 0.028393 BFGS: 43 09:34:49 -363.338704 0.021599 BFGS: 44 09:34:49 -363.338779 0.021144 BFGS: 45 09:34:49 -363.338821 0.020599 BFGS: 46 09:34:49 -363.338892 0.019485 BFGS: 47 09:34:49 -363.339033 0.017151 BFGS: 48 09:34:49 -363.339302 0.022774 BFGS: 49 09:34:49 -363.339700 0.024812 BFGS: 50 09:34:49 -363.340067 0.020704 BFGS: 51 09:34:49 -363.340230 0.010184 BFGS: 52 09:34:49 -363.340261 0.002726 BFGS: 53 09:34:49 -363.340264 0.001697 BFGS: 54 09:34:49 -363.340265 0.001783 BFGS: 55 09:34:50 -363.340265 0.001872 BFGS: 56 09:34:50 -363.340265 0.001956 BFGS: 57 09:34:50 -363.340266 0.002048 BFGS: 58 09:34:50 -363.340267 0.002061 BFGS: 59 09:34:50 -363.340270 0.001802 BFGS: 60 09:34:50 -363.340273 0.001398 BFGS: 61 09:34:50 -363.340275 0.000660 BFGS: 62 09:34:50 -363.340275 0.000146 BFGS: 63 09:34:50 -363.340275 0.000014 BFGS: 64 09:34:51 -363.340275 0.000003 BFGS: 65 09:34:51 -363.340275 0.000001 BFGS: 66 09:34:51 -363.340275 0.000000 BFGS: 67 09:34:51 -363.340275 0.000000 BFGS: 68 09:34:51 -363.340275 0.000000 BFGS: 69 09:34:51 -363.340275 0.000000 Minimization converged after 69 steps. Maximum force component: 3.3798750924754496e-09 eV/Angstrom Maximum stress component: 4.545678429904932e-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 = [[5.77778984e-34 1.81820014e-32 0.00000000e+00] [1.00000000e+00 1.32028665e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 3.70747298e-01 2.50000000e-01] [5.00000000e-01 8.70747298e-01 2.50000000e-01] [1.00000000e+00 6.29252702e-01 7.50000000e-01] [5.00000000e-01 1.29252702e-01 7.50000000e-01] [2.89958668e-01 1.15140361e-01 9.64010995e-01] [7.10041332e-01 1.15140361e-01 5.35989005e-01] [7.89958668e-01 6.15140361e-01 9.64010995e-01] [2.10041332e-01 6.15140361e-01 5.35989005e-01] [7.10041332e-01 8.84859639e-01 3.59890051e-02] [2.89958668e-01 8.84859639e-01 4.64010995e-01] [2.10041332e-01 3.84859639e-01 3.59890051e-02] [7.89958668e-01 3.84859639e-01 4.64010995e-01] [2.99025037e-01 1.11949887e-01 3.25508784e-01] [7.00974963e-01 1.11949887e-01 1.74491216e-01] [7.99025037e-01 6.11949887e-01 3.25508784e-01] [2.00974963e-01 6.11949887e-01 1.74491216e-01] [7.00974963e-01 8.88050113e-01 6.74491216e-01] [2.99025037e-01 8.88050113e-01 8.25508784e-01] [2.00974963e-01 3.88050113e-01 6.74491216e-01] [7.99025037e-01 3.88050113e-01 8.25508784e-01] [9.98097886e-01 2.13865429e-01 4.91410594e-01] [1.90211363e-03 2.13865429e-01 8.58940622e-03] [4.98097886e-01 7.13865429e-01 4.91410594e-01] [5.01902114e-01 7.13865429e-01 8.58940622e-03] [1.90211363e-03 7.86134571e-01 5.08589406e-01] [9.98097886e-01 7.86134571e-01 9.91410594e-01] [5.01902114e-01 2.86134571e-01 5.08589406e-01] [4.98097886e-01 2.86134571e-01 9.91410594e-01] [1.42387703e-01 1.06854242e-01 7.12958797e-02] [8.57612297e-01 1.06854242e-01 4.28704120e-01] [6.42387703e-01 6.06854242e-01 7.12958797e-02] [3.57612297e-01 6.06854242e-01 4.28704120e-01] [8.57612297e-01 8.93145758e-01 9.28704120e-01] [1.42387703e-01 8.93145758e-01 5.71295880e-01] [3.57612297e-01 3.93145758e-01 9.28704120e-01] [6.42387703e-01 3.93145758e-01 5.71295880e-01] [5.01404468e-01 1.58391177e-01 5.33315935e-01] [4.98595532e-01 1.58391177e-01 9.66684065e-01] [1.40446766e-03 6.58391177e-01 5.33315935e-01] [9.98595532e-01 6.58391177e-01 9.66684065e-01] [4.98595532e-01 8.41608823e-01 4.66684065e-01] [5.01404468e-01 8.41608823e-01 3.33159354e-02] [9.98595532e-01 3.41608823e-01 4.66684065e-01] [1.40446766e-03 3.41608823e-01 3.33159354e-02]] cellpar = Cell([[7.349340850759534, 3.465236826894046e-20, 0.0754340381720534], [6.977172778322051e-20, 12.610643580475985, -2.268702654616823e-18], [-3.647601452911684, -1.1535246146160326e-18, 6.259575885285699]]) forces = [[ 5.25274735e-30 -1.24350546e-30 -2.56552326e-31] [-5.05689148e-30 1.24350546e-30 3.67369754e-30] [ 2.70294796e-30 2.48701093e-30 -3.38739174e-30] [ 3.61816638e-30 2.41160567e-49 -1.20473019e-30] [ 4.56140176e-30 8.08061451e-10 -1.45372393e-28] [ 4.10846366e-30 8.08061451e-10 -1.45377042e-28] [-4.83049541e-30 -8.08061451e-10 1.45990565e-28] [-4.47081414e-30 -8.08061451e-10 1.45373323e-28] [ 4.02421580e-10 -5.47883154e-10 3.90923943e-10] [-4.02421580e-10 -5.47883154e-10 -3.90923943e-10] [ 4.02421580e-10 -5.47883154e-10 3.90923943e-10] [-4.02421580e-10 -5.47883154e-10 -3.90923943e-10] [-4.02421580e-10 5.47883154e-10 -3.90923943e-10] [ 4.02421580e-10 5.47883154e-10 3.90923943e-10] [-4.02421580e-10 5.47883154e-10 -3.90923943e-10] [ 4.02421580e-10 5.47883154e-10 3.90923943e-10] [ 3.28819432e-10 -6.33758955e-10 1.69120397e-10] [-3.28819432e-10 -6.33758955e-10 -1.69120397e-10] [ 3.28819432e-10 -6.33758955e-10 1.69120397e-10] [-3.28819432e-10 -6.33758955e-10 -1.69120397e-10] [-3.28819432e-10 6.33758955e-10 -1.69120397e-10] [ 3.28819432e-10 6.33758955e-10 1.69120397e-10] [-3.28819432e-10 6.33758955e-10 -1.69120397e-10] [ 3.28819432e-10 6.33758955e-10 1.69120397e-10] [ 1.41094179e-09 -2.01042264e-10 5.83333928e-10] [-1.41094179e-09 -2.01042264e-10 -5.83333928e-10] [ 1.41094179e-09 -2.01042264e-10 5.83333928e-10] [-1.41094179e-09 -2.01042264e-10 -5.83333928e-10] [-1.41094179e-09 2.01042264e-10 -5.83333928e-10] [ 1.41094179e-09 2.01042264e-10 5.83333928e-10] [-1.41094179e-09 2.01042264e-10 -5.83333928e-10] [ 1.41094179e-09 2.01042264e-10 5.83333928e-10] [ 1.83621360e-09 3.37987509e-09 1.30187401e-09] [-1.83621360e-09 3.37987509e-09 -1.30187401e-09] [ 1.83621360e-09 3.37987509e-09 1.30187401e-09] [-1.83621360e-09 3.37987509e-09 -1.30187401e-09] [-1.83621360e-09 -3.37987509e-09 -1.30187401e-09] [ 1.83621360e-09 -3.37987509e-09 1.30187401e-09] [-1.83621360e-09 -3.37987509e-09 -1.30187401e-09] [ 1.83621360e-09 -3.37987509e-09 1.30187401e-09] [ 7.76979776e-10 5.33623600e-10 -1.45472689e-09] [-7.76979776e-10 5.33623600e-10 1.45472689e-09] [ 7.76979776e-10 5.33623600e-10 -1.45472689e-09] [-7.76979776e-10 5.33623600e-10 1.45472689e-09] [-7.76979776e-10 -5.33623600e-10 1.45472689e-09] [ 7.76979776e-10 -5.33623600e-10 -1.45472689e-09] [-7.76979776e-10 -5.33623600e-10 1.45472689e-09] [ 7.76979776e-10 -5.33623600e-10 -1.45472689e-09]] stress = [-2.05724754e-11 -4.54567843e-11 1.11994757e-11 -1.00936067e-26 -3.46095711e-12 -5.50634874e-31] energy per atom = -7.569589063062868 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0