element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_cef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.015', '0.54795341', '0.97758181', '67.5815', '0.054632339', '0.79267659', '0.37735705', '0.19245877', '0.1876095', '0.85790264', '0.68693783'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.80463234 0.25 ] [0.23513536 0.62735705 0.19245877] [0.12454733 0.10790264 0.68693783]] spacegroup = 15 cell = [[9.015, 0, 0], [0, 4.9398, 0], [-5.6540225226049, 0, 8.1468389497938]] ========================================= Step Time Energy fmax BFGS: 0 10:35:20 -36.941967 0.321676 BFGS: 1 10:35:21 -36.956852 0.289319 BFGS: 2 10:35:21 -37.020381 0.137461 BFGS: 3 10:35:21 -37.021816 0.136474 BFGS: 4 10:35:21 -37.038145 0.119656 BFGS: 5 10:35:21 -37.040535 0.115396 BFGS: 6 10:35:21 -37.054706 0.109548 BFGS: 7 10:35:22 -37.066682 0.100811 BFGS: 8 10:35:22 -37.075126 0.076354 BFGS: 9 10:35:22 -37.078795 0.100380 BFGS: 10 10:35:22 -37.080459 0.101073 BFGS: 11 10:35:22 -37.082864 0.081963 BFGS: 12 10:35:22 -37.084264 0.067659 BFGS: 13 10:35:22 -37.086531 0.097597 BFGS: 14 10:35:23 -37.089727 0.115799 BFGS: 15 10:35:23 -37.094248 0.109363 BFGS: 16 10:35:23 -37.098021 0.081330 BFGS: 17 10:35:23 -37.100071 0.056055 BFGS: 18 10:35:23 -37.101050 0.053453 BFGS: 19 10:35:23 -37.101819 0.044339 BFGS: 20 10:35:23 -37.102422 0.045977 BFGS: 21 10:35:24 -37.102754 0.047564 BFGS: 22 10:35:24 -37.102993 0.048289 BFGS: 23 10:35:24 -37.103388 0.048291 BFGS: 24 10:35:24 -37.104182 0.046640 BFGS: 25 10:35:24 -37.105534 0.049994 BFGS: 26 10:35:25 -37.107182 0.063656 BFGS: 27 10:35:25 -37.108533 0.066463 BFGS: 28 10:35:25 -37.109532 0.057737 BFGS: 29 10:35:25 -37.110316 0.040615 BFGS: 30 10:35:25 -37.110870 0.020806 BFGS: 31 10:35:25 -37.111090 0.017960 BFGS: 32 10:35:25 -37.111132 0.018153 BFGS: 33 10:35:26 -37.111145 0.018184 BFGS: 34 10:35:26 -37.111174 0.018175 BFGS: 35 10:35:26 -37.111244 0.017963 BFGS: 36 10:35:26 -37.111417 0.017063 BFGS: 37 10:35:26 -37.111786 0.025943 BFGS: 38 10:35:26 -37.112399 0.030388 BFGS: 39 10:35:27 -37.113018 0.022454 BFGS: 40 10:35:27 -37.113263 0.008399 BFGS: 41 10:35:27 -37.113302 0.002400 BFGS: 42 10:35:27 -37.113304 0.002613 BFGS: 43 10:35:27 -37.113304 0.002625 BFGS: 44 10:35:27 -37.113305 0.002617 BFGS: 45 10:35:28 -37.113308 0.002542 BFGS: 46 10:35:28 -37.113314 0.002266 BFGS: 47 10:35:28 -37.113326 0.001820 BFGS: 48 10:35:28 -37.113345 0.001977 BFGS: 49 10:35:28 -37.113361 0.002328 BFGS: 50 10:35:29 -37.113366 0.002260 BFGS: 51 10:35:29 -37.113367 0.002151 BFGS: 52 10:35:29 -37.113367 0.002113 BFGS: 53 10:35:29 -37.113367 0.002047 BFGS: 54 10:35:29 -37.113368 0.001938 BFGS: 55 10:35:29 -37.113371 0.001741 BFGS: 56 10:35:30 -37.113376 0.001418 BFGS: 57 10:35:30 -37.113385 0.001006 BFGS: 58 10:35:30 -37.113397 0.000851 BFGS: 59 10:35:30 -37.113404 0.000575 BFGS: 60 10:35:30 -37.113406 0.000150 BFGS: 61 10:35:30 -37.113406 0.000017 BFGS: 62 10:35:30 -37.113406 0.000001 BFGS: 63 10:35:31 -37.113406 0.000000 BFGS: 64 10:35:31 -37.113406 0.000000 BFGS: 65 10:35:31 -37.113406 0.000000 Minimization converged after 65 steps. Maximum force component: 4.517547353560801e-09 eV/Angstrom Maximum stress component: 1.8079518980655388e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.19556014e-32 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.59624378e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.52340421e-17 7.91472382e-01 2.50000000e-01] [5.00000000e-01 2.91472382e-01 2.50000000e-01] [1.00000000e+00 2.08527618e-01 7.50000000e-01] [5.00000000e-01 7.08527618e-01 7.50000000e-01] [2.45151559e-01 6.35006849e-01 1.96809246e-01] [7.54848441e-01 6.35006849e-01 3.03190754e-01] [7.45151559e-01 1.35006849e-01 1.96809246e-01] [2.54848441e-01 1.35006849e-01 3.03190754e-01] [7.54848441e-01 3.64993151e-01 8.03190754e-01] [2.45151559e-01 3.64993151e-01 6.96809246e-01] [2.54848441e-01 8.64993151e-01 8.03190754e-01] [7.45151559e-01 8.64993151e-01 6.96809246e-01] [1.25232248e-01 1.10525188e-01 6.87993796e-01] [8.74767752e-01 1.10525188e-01 8.12006204e-01] [6.25232248e-01 6.10525188e-01 6.87993796e-01] [3.74767752e-01 6.10525188e-01 8.12006204e-01] [8.74767752e-01 8.89474812e-01 3.12006204e-01] [1.25232248e-01 8.89474812e-01 1.87993796e-01] [3.74767752e-01 3.89474812e-01 3.12006204e-01] [6.25232248e-01 3.89474812e-01 1.87993796e-01]] cellpar = Cell([[8.827377709457991, -1.6525600966404684e-18, 0.09635654872299143], [-8.917762347781881e-19, 4.840360549478341, -7.918455752196657e-19], [-5.450094677249565, -3.056344381270773e-19, 7.958508343080113]]) forces = [[ 4.39679630e-50 -2.38648200e-31 3.90410011e-50] [-3.29759722e-50 1.78986150e-31 -2.92807508e-50] [-2.17611662e-31 1.19324100e-31 -2.37537232e-33] [ 4.35223323e-31 -8.14775034e-50 4.75074464e-33] [ 5.99200004e-28 -3.25196944e-09 5.31902035e-28] [ 5.98754106e-28 -3.25196944e-09 5.31992909e-28] [-5.99134926e-28 3.25196944e-09 -5.31997066e-28] [-5.99134926e-28 3.25196944e-09 -5.31997066e-28] [ 3.40672809e-09 -4.51754735e-09 1.12787187e-09] [-3.40672809e-09 -4.51754735e-09 -1.12787187e-09] [ 3.40672809e-09 -4.51754735e-09 1.12787187e-09] [-3.40672809e-09 -4.51754735e-09 -1.12787187e-09] [-3.40672809e-09 4.51754735e-09 -1.12787187e-09] [ 3.40672809e-09 4.51754735e-09 1.12787187e-09] [-3.40672809e-09 4.51754735e-09 -1.12787187e-09] [ 3.40672809e-09 4.51754735e-09 1.12787187e-09] [ 1.10852845e-09 -3.25701510e-09 2.96997798e-09] [-1.10852845e-09 -3.25701510e-09 -2.96997798e-09] [ 1.10852845e-09 -3.25701510e-09 2.96997798e-09] [-1.10852845e-09 -3.25701510e-09 -2.96997798e-09] [-1.10852845e-09 3.25701510e-09 -2.96997798e-09] [ 1.10852845e-09 3.25701510e-09 2.96997798e-09] [-1.10852845e-09 3.25701510e-09 -2.96997798e-09] [ 1.10852845e-09 3.25701510e-09 2.96997798e-09]] stress = [-1.69105106e-10 -8.67610999e-11 -1.80795190e-10 3.20521235e-29 1.28132952e-10 -3.20033258e-29] energy per atom = -1.546391926964328 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC24_15_cef_f, while relaxed is A2B_mC24_15_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.