element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_5_4c_2c Parameter names: ['a', 'b/a', 'c/a', 'beta', '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: ['7.0382', '1.1901196', '0.78304112', '80.0886', '0.81146923', '0.9742149', '0.43188016', '0.69401684', '0.19172755', '0.76169962', '0.81994213', '0.92906867', '0.92873698', '0.50133182', '0.90628269', '0.2498968', '0.70528806', '0.00048762245', '0.71739382', '0.26557668', '0.87432857', '0.78824212'] 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 = [[1.8853077e-01 9.7421490e-01 5.6811984e-01] [3.0598316e-01 1.9172755e-01 2.3830038e-01] [1.8005787e-01 9.2906867e-01 7.1263020e-02] [4.9866818e-01 9.0628269e-01 7.5010320e-01] [2.9471194e-01 4.8762245e-04 2.8260618e-01] [7.3442332e-01 8.7432857e-01 2.1175788e-01]] spacegroup = 5 cell = [[7.0382, 0, 0], [0, 8.3763, 0], [0.94861586020801, 0, 5.4289458820071]] ========================================= Step Time Energy fmax BFGS: 0 22:54:19 -214.961449 2.5529 BFGS: 1 22:54:19 -215.569099 0.6795 BFGS: 2 22:54:19 -215.633679 0.5999 BFGS: 3 22:54:19 -215.678498 0.5245 BFGS: 4 22:54:19 -215.716508 0.4531 BFGS: 5 22:54:19 -215.738911 0.4223 BFGS: 6 22:54:19 -215.782069 0.4276 BFGS: 7 22:54:19 -215.825584 0.5810 BFGS: 8 22:54:19 -215.870524 0.6675 BFGS: 9 22:54:19 -215.915887 0.7139 BFGS: 10 22:54:19 -215.960681 0.7353 BFGS: 11 22:54:19 -216.004370 0.7382 BFGS: 12 22:54:19 -216.046264 0.7268 BFGS: 13 22:54:19 -216.086215 0.7048 BFGS: 14 22:54:19 -216.123929 0.6735 BFGS: 15 22:54:19 -216.159404 0.6327 BFGS: 16 22:54:19 -216.192618 0.5838 BFGS: 17 22:54:19 -216.223694 0.5270 BFGS: 18 22:54:19 -216.252617 0.4635 BFGS: 19 22:54:19 -216.279462 0.3942 BFGS: 20 22:54:19 -216.304323 0.3242 BFGS: 21 22:54:19 -216.327248 0.3119 BFGS: 22 22:54:19 -216.348389 0.2906 BFGS: 23 22:54:19 -216.367763 0.2652 BFGS: 24 22:54:19 -216.385321 0.2863 BFGS: 25 22:54:19 -216.401047 0.3058 BFGS: 26 22:54:19 -216.414933 0.3225 BFGS: 27 22:54:19 -216.426883 0.3352 BFGS: 28 22:54:19 -216.437518 0.3413 BFGS: 29 22:54:19 -216.446433 0.3340 BFGS: 30 22:54:19 -216.456849 0.3087 BFGS: 31 22:54:19 -216.468359 0.2647 BFGS: 32 22:54:19 -216.478229 0.2246 BFGS: 33 22:54:19 -216.489679 0.2262 BFGS: 34 22:54:19 -216.502826 0.1863 BFGS: 35 22:54:19 -216.513219 0.1448 BFGS: 36 22:54:19 -216.520135 0.0875 BFGS: 37 22:54:19 -216.524178 0.0753 BFGS: 38 22:54:19 -216.525408 0.0772 BFGS: 39 22:54:19 -216.527009 0.0716 BFGS: 40 22:54:19 -216.528013 0.0613 BFGS: 41 22:54:19 -216.528990 0.0596 BFGS: 42 22:54:19 -216.529720 0.0578 BFGS: 43 22:54:19 -216.530505 0.0632 BFGS: 44 22:54:19 -216.531255 0.0673 BFGS: 45 22:54:19 -216.531928 0.0651 BFGS: 46 22:54:19 -216.532539 0.0583 BFGS: 47 22:54:19 -216.533270 0.0495 BFGS: 48 22:54:19 -216.534260 0.0576 BFGS: 49 22:54:19 -216.535500 0.0560 BFGS: 50 22:54:19 -216.536559 0.0380 BFGS: 51 22:54:19 -216.537102 0.0280 BFGS: 52 22:54:19 -216.537287 0.0238 BFGS: 53 22:54:19 -216.537371 0.0225 BFGS: 54 22:54:19 -216.537451 0.0217 BFGS: 55 22:54:19 -216.537548 0.0212 BFGS: 56 22:54:19 -216.537655 0.0208 BFGS: 57 22:54:19 -216.537750 0.0213 BFGS: 58 22:54:19 -216.537831 0.0217 BFGS: 59 22:54:19 -216.537914 0.0216 BFGS: 60 22:54:19 -216.538020 0.0207 BFGS: 61 22:54:19 -216.538140 0.0188 BFGS: 62 22:54:19 -216.538240 0.0164 BFGS: 63 22:54:19 -216.538309 0.0161 BFGS: 64 22:54:19 -216.538373 0.0134 BFGS: 65 22:54:19 -216.538458 0.0165 BFGS: 66 22:54:19 -216.538575 0.0198 BFGS: 67 22:54:19 -216.538698 0.0170 BFGS: 68 22:54:19 -216.538788 0.0100 BFGS: 69 22:54:19 -216.538831 0.0067 BFGS: 70 22:54:19 -216.538846 0.0034 BFGS: 71 22:54:19 -216.538850 0.0018 BFGS: 72 22:54:19 -216.538851 0.0006 BFGS: 73 22:54:19 -216.538851 0.0003 BFGS: 74 22:54:19 -216.538851 0.0001 BFGS: 75 22:54:19 -216.538851 0.0000 BFGS: 76 22:54:19 -216.538851 0.0000 BFGS: 77 22:54:19 -216.538851 0.0000 BFGS: 78 22:54:19 -216.538851 0.0000 BFGS: 79 22:54:19 -216.538851 0.0000 BFGS: 80 22:54:19 -216.538851 0.0000 BFGS: 81 22:54:19 -216.538851 0.0000 BFGS: 82 22:54:19 -216.538851 0.0000 Minimization converged after 82 steps. Maximum force component: 6.818229948952241e-09 eV/Angstrom Maximum stress component: 9.718763743661266e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.2017815 0.98748645 0.56374212] [0.7982185 0.98748645 0.43625788] [0.7017815 0.48748645 0.56374212] [0.2982185 0.48748645 0.43625788] [0.35932163 0.19511577 0.23576608] [0.64067837 0.19511577 0.76423392] [0.85932163 0.69511577 0.23576608] [0.14067837 0.69511577 0.76423392] [0.18760512 0.94535036 0.06757876] [0.81239488 0.94535036 0.93242124] [0.68760512 0.44535036 0.06757876] [0.31239488 0.44535036 0.93242124] [0.49354888 0.87426861 0.74990993] [0.50645112 0.87426861 0.25009007] [0.99354888 0.37426861 0.74990993] [0.00645112 0.37426861 0.25009007] [0.30908747 0.99805678 0.28227316] [0.69091253 0.99805678 0.71772684] [0.80908747 0.49805678 0.28227316] [0.19091253 0.49805678 0.71772684] [0.75437955 0.87583204 0.20805878] [0.24562045 0.87583204 0.79194122] [0.25437955 0.37583204 0.20805878] [0.74562045 0.37583204 0.79194122]] cellpar = Cell([[6.700462534413869, -5.547818865796006e-19, 0.00759581544360851], [-6.023779347810492e-19, 7.882054251203854, -2.9120954805630466e-17], [0.9121882924442544, -1.8640384501920196e-17, 5.467423489066089]]) forces = [[ 8.56584187e-10 2.56403670e-09 -1.09245337e-09] [-8.56584187e-10 2.56403670e-09 1.09245337e-09] [ 8.56584187e-10 2.56403670e-09 -1.09245337e-09] [-8.56584187e-10 2.56403670e-09 1.09245337e-09] [-4.14614656e-09 -3.71316759e-09 3.13786087e-10] [ 4.14614656e-09 -3.71316759e-09 -3.13786087e-10] [-4.14614656e-09 -3.71316759e-09 3.13786087e-10] [ 4.14614656e-09 -3.71316759e-09 -3.13786087e-10] [-3.97082055e-09 4.96908053e-09 -1.34255308e-09] [ 3.97082055e-09 4.96908053e-09 1.34255308e-09] [-3.97082055e-09 4.96908053e-09 -1.34255308e-09] [ 3.97082055e-09 4.96908053e-09 1.34255308e-09] [-3.02740103e-09 2.01029957e-09 -4.33599355e-09] [ 3.02740103e-09 2.01029957e-09 4.33599355e-09] [-3.02740103e-09 2.01029957e-09 -4.33599355e-09] [ 3.02740103e-09 2.01029957e-09 4.33599355e-09] [ 6.81822995e-09 -2.84820425e-09 6.25009604e-11] [-6.81822995e-09 -2.84820425e-09 -6.25009604e-11] [ 6.81822995e-09 -2.84820425e-09 6.25009604e-11] [-6.81822995e-09 -2.84820425e-09 -6.25009604e-11] [-4.10494176e-09 -2.98204267e-09 3.38485868e-10] [ 4.10494176e-09 -2.98204267e-09 -3.38485868e-10] [-4.10494176e-09 -2.98204267e-09 3.38485868e-10] [ 4.10494176e-09 -2.98204267e-09 -3.38485868e-10]] stress = [ 9.71876374e-11 5.10736088e-11 2.56305913e-11 1.89631749e-31 -4.82135801e-12 2.05446045e-30] energy per atom = -9.022452140185289 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0