element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_162_2ijk_l Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.7334', '0.37841546', '0.18506348', '0.41899331', '0.2528736', '0.3778118', '0.65251892', '0.31148063', '0.46102213', '0.21748308'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.18506348 0.81493652 0. ] [0.41899331 0.58100669 0. ] [0.2528736 0.7471264 0.5 ] [0.6221882 0. 0.34748108] [0.53897787 0.8504585 0.21748308]] spacegroup = 162 cell = [[11.7334, 0, 0], [-5.8667, 10.161422472764, 0], [0, 0, 4.4401]] ========================================= Step Time Energy fmax BFGS: 0 10:10:18 -50.956369 1.743183 BFGS: 1 10:10:18 -51.575618 1.480882 BFGS: 2 10:10:18 -52.279729 0.880417 BFGS: 3 10:10:18 -52.470110 0.395085 BFGS: 4 10:10:18 -52.521250 0.344802 BFGS: 5 10:10:19 -52.637970 0.246518 BFGS: 6 10:10:19 -52.646722 0.230921 BFGS: 7 10:10:19 -52.695890 0.190333 BFGS: 8 10:10:19 -52.723580 0.208117 BFGS: 9 10:10:19 -52.747577 0.166857 BFGS: 10 10:10:19 -52.758187 0.131098 BFGS: 11 10:10:20 -52.767928 0.104221 BFGS: 12 10:10:20 -52.777925 0.107446 BFGS: 13 10:10:20 -52.784391 0.103533 BFGS: 14 10:10:20 -52.788351 0.091901 BFGS: 15 10:10:20 -52.792586 0.083875 BFGS: 16 10:10:20 -52.798620 0.097936 BFGS: 17 10:10:21 -52.804219 0.073190 BFGS: 18 10:10:21 -52.806890 0.061321 BFGS: 19 10:10:21 -52.807711 0.064423 BFGS: 20 10:10:21 -52.808293 0.066083 BFGS: 21 10:10:21 -52.809460 0.066860 BFGS: 22 10:10:21 -52.811440 0.064538 BFGS: 23 10:10:21 -52.814364 0.074821 BFGS: 24 10:10:22 -52.817657 0.072254 BFGS: 25 10:10:22 -52.820667 0.076825 BFGS: 26 10:10:22 -52.823011 0.068297 BFGS: 27 10:10:22 -52.824664 0.048962 BFGS: 28 10:10:22 -52.825864 0.040816 BFGS: 29 10:10:22 -52.826985 0.046652 BFGS: 30 10:10:23 -52.828429 0.048573 BFGS: 31 10:10:23 -52.830199 0.045156 BFGS: 32 10:10:23 -52.831640 0.036285 BFGS: 33 10:10:23 -52.832351 0.029435 BFGS: 34 10:10:23 -52.832778 0.027722 BFGS: 35 10:10:23 -52.833385 0.030253 BFGS: 36 10:10:24 -52.834246 0.034879 BFGS: 37 10:10:24 -52.834997 0.024217 BFGS: 38 10:10:24 -52.835272 0.008083 BFGS: 39 10:10:24 -52.835309 0.004940 BFGS: 40 10:10:24 -52.835311 0.004624 BFGS: 41 10:10:24 -52.835311 0.004540 BFGS: 42 10:10:24 -52.835314 0.004265 BFGS: 43 10:10:25 -52.835318 0.003850 BFGS: 44 10:10:25 -52.835330 0.003634 BFGS: 45 10:10:25 -52.835354 0.005136 BFGS: 46 10:10:25 -52.835387 0.005234 BFGS: 47 10:10:25 -52.835411 0.003011 BFGS: 48 10:10:25 -52.835418 0.000723 BFGS: 49 10:10:26 -52.835419 0.000063 BFGS: 50 10:10:26 -52.835419 0.000005 BFGS: 51 10:10:26 -52.835419 0.000000 BFGS: 52 10:10:26 -52.835419 0.000000 BFGS: 53 10:10:26 -52.835419 0.000000 BFGS: 54 10:10:26 -52.835419 0.000000 Minimization converged after 54 steps. Maximum force component: 3.19138563739533e-09 eV/Angstrom Maximum stress component: 4.329429146628837e-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 = [[1.93742134e-01 8.06257866e-01 5.17002044e-35] [1.93742134e-01 3.87484268e-01 6.66854181e-35] [6.12515732e-01 8.06257866e-01 5.48822538e-35] [8.06257866e-01 1.93742134e-01 0.00000000e+00] [8.06257866e-01 6.12515732e-01 0.00000000e+00] [3.87484268e-01 1.93742134e-01 0.00000000e+00] [4.25630339e-01 5.74369661e-01 2.96775478e-35] [4.25630339e-01 8.51260678e-01 0.00000000e+00] [1.48739322e-01 5.74369661e-01 0.00000000e+00] [5.74369661e-01 4.25630339e-01 0.00000000e+00] [5.74369661e-01 1.48739322e-01 1.02661442e-36] [8.51260678e-01 4.25630339e-01 0.00000000e+00] [2.49283964e-01 7.50716036e-01 5.00000000e-01] [2.49283964e-01 4.98567928e-01 5.00000000e-01] [5.01432072e-01 7.50716036e-01 5.00000000e-01] [7.50716036e-01 2.49283964e-01 5.00000000e-01] [7.50716036e-01 5.01432072e-01 5.00000000e-01] [4.98567928e-01 2.49283964e-01 5.00000000e-01] [6.37774190e-01 0.00000000e+00 3.32947857e-01] [1.00000000e+00 6.37774190e-01 3.32947857e-01] [3.62225810e-01 3.62225810e-01 3.32947857e-01] [1.00000000e+00 3.62225810e-01 6.67052143e-01] [3.62225810e-01 0.00000000e+00 6.67052143e-01] [6.37774190e-01 6.37774190e-01 6.67052143e-01] [5.47377373e-01 8.55320585e-01 2.28841451e-01] [1.44679415e-01 6.92056788e-01 2.28841451e-01] [3.07943212e-01 4.52622627e-01 2.28841451e-01] [1.44679415e-01 4.52622627e-01 7.71158549e-01] [3.07943212e-01 8.55320585e-01 7.71158549e-01] [5.47377373e-01 6.92056788e-01 7.71158549e-01] [4.52622627e-01 1.44679415e-01 7.71158549e-01] [8.55320585e-01 3.07943212e-01 7.71158549e-01] [6.92056788e-01 5.47377373e-01 7.71158549e-01] [8.55320585e-01 5.47377373e-01 2.28841451e-01] [6.92056788e-01 1.44679415e-01 2.28841451e-01] [4.52622627e-01 3.07943212e-01 2.28841451e-01]] cellpar = Cell([[11.884833758500704, 7.26033668819119e-18, -2.0128637998187795e-36], [-5.942416879250352, 10.292567954616496, 7.841880326518677e-37], [-2.1529900492686308e-37, 3.816515580004898e-37, 4.478634461215479]]) forces = [[-1.17525858e-09 6.78535860e-10 1.84395185e-46] [ 2.04763403e-25 -1.35707172e-09 1.47209151e-31] [ 1.17525858e-09 6.78535860e-10 1.47209151e-31] [ 1.17525858e-09 -6.78535860e-10 -1.84395185e-46] [-2.04763403e-25 1.35707172e-09 -2.93027812e-47] [-1.17525858e-09 -6.78535860e-10 2.13697966e-46] [ 8.91190850e-10 -5.14529277e-10 -1.39825655e-46] [ 2.09712075e-26 1.02905855e-09 7.36045757e-32] [-8.91190850e-10 -5.14529277e-10 3.68022879e-32] [-8.91190850e-10 5.14529277e-10 1.39825655e-46] [-1.24368784e-25 -1.02905855e-09 7.36045757e-32] [ 8.91190850e-10 5.14529277e-10 3.68022879e-32] [-2.51143662e-09 1.44997861e-09 2.94418303e-31] [ 1.10988238e-26 -2.89995722e-09 -5.52034318e-32] [ 2.51143662e-09 1.44997861e-09 7.36045757e-32] [ 2.51143662e-09 -1.44997861e-09 -7.36045757e-32] [ 2.96116928e-25 2.89995722e-09 -2.20813727e-31] [-2.51143662e-09 -1.44997861e-09 4.56656012e-46] [-1.16705119e-10 -7.16324027e-29 -2.75662975e-09] [ 5.83525595e-11 -1.01069598e-10 -2.75662975e-09] [ 5.83525595e-11 1.01069598e-10 -2.75662975e-09] [-5.83525595e-11 1.01069598e-10 2.75662975e-09] [ 1.16705119e-10 7.16324027e-29 2.75662975e-09] [-5.83525595e-11 -1.01069598e-10 2.75662975e-09] [-3.19138564e-09 3.90577772e-11 2.38512676e-09] [ 1.56186779e-09 -2.78334992e-09 2.38512676e-09] [ 1.62951785e-09 2.74429215e-09 2.38512676e-09] [-1.62951785e-09 2.74429215e-09 -2.38512676e-09] [ 3.19138564e-09 3.90577772e-11 -2.38512676e-09] [-1.56186779e-09 -2.78334992e-09 -2.38512676e-09] [ 3.19138564e-09 -3.90577772e-11 -2.38512676e-09] [-1.56186779e-09 2.78334992e-09 -2.38512676e-09] [-1.62951785e-09 -2.74429215e-09 -2.38512676e-09] [ 1.62951785e-09 -2.74429215e-09 2.38512676e-09] [-3.19138564e-09 -3.90577772e-11 2.38512676e-09] [ 1.56186779e-09 2.78334992e-09 2.38512676e-09]] stress = [ 4.20585128e-11 4.20585128e-11 4.32942915e-11 -2.13914925e-33 1.23503839e-33 -4.18501596e-27] energy per atom = -1.4676505174265122 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0