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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 14:48:05 -216.884549 0.857667 BFGS: 1 14:48:06 -216.971059 0.753093 BFGS: 2 14:48:06 -217.057729 0.546106 BFGS: 3 14:48:06 -217.084001 0.470921 BFGS: 4 14:48:06 -217.134697 0.381020 BFGS: 5 14:48:06 -217.179988 0.443417 BFGS: 6 14:48:06 -217.230649 0.475643 BFGS: 7 14:48:06 -217.285819 0.540531 BFGS: 8 14:48:06 -217.343749 0.576858 BFGS: 9 14:48:06 -217.402524 0.591070 BFGS: 10 14:48:06 -217.461348 0.589654 BFGS: 11 14:48:06 -217.518936 0.578076 BFGS: 12 14:48:06 -217.574874 0.558400 BFGS: 13 14:48:06 -217.628519 0.534108 BFGS: 14 14:48:06 -217.679529 0.506863 BFGS: 15 14:48:06 -217.727834 0.477333 BFGS: 16 14:48:06 -217.773451 0.445928 BFGS: 17 14:48:06 -217.816499 0.414868 BFGS: 18 14:48:06 -217.856687 0.383740 BFGS: 19 14:48:06 -217.894269 0.379586 BFGS: 20 14:48:06 -217.929504 0.389368 BFGS: 21 14:48:06 -217.962503 0.396200 BFGS: 22 14:48:06 -217.993228 0.400771 BFGS: 23 14:48:06 -218.022343 0.397977 BFGS: 24 14:48:06 -218.050340 0.390276 BFGS: 25 14:48:06 -218.077951 0.379679 BFGS: 26 14:48:06 -218.106491 0.365300 BFGS: 27 14:48:06 -218.136713 0.349094 BFGS: 28 14:48:06 -218.170318 0.360860 BFGS: 29 14:48:06 -218.208493 0.378718 BFGS: 30 14:48:06 -218.251804 0.391876 BFGS: 31 14:48:06 -218.298885 0.413390 BFGS: 32 14:48:06 -218.347420 0.403917 BFGS: 33 14:48:06 -218.392358 0.401809 BFGS: 34 14:48:06 -218.429550 0.421803 BFGS: 35 14:48:06 -218.447372 0.387984 BFGS: 36 14:48:06 -218.462076 0.355120 BFGS: 37 14:48:06 -218.474466 0.368642 BFGS: 38 14:48:06 -218.493306 0.389068 BFGS: 39 14:48:06 -218.515909 0.411638 BFGS: 40 14:48:06 -218.536006 0.429562 BFGS: 41 14:48:07 -218.555274 0.444047 BFGS: 42 14:48:07 -218.573938 0.455304 BFGS: 43 14:48:07 -218.592070 0.463240 BFGS: 44 14:48:07 -218.609818 0.466279 BFGS: 45 14:48:08 -218.627142 0.464906 BFGS: 46 14:48:08 -218.644033 0.459485 BFGS: 47 14:48:08 -218.660481 0.450205 BFGS: 48 14:48:08 -218.676439 0.438179 BFGS: 49 14:48:08 -218.691899 0.423238 BFGS: 50 14:48:09 -218.706980 0.404435 BFGS: 51 14:48:09 -218.721631 0.381733 BFGS: 52 14:48:09 -218.735767 0.354747 BFGS: 53 14:48:09 -218.749258 0.323576 BFGS: 54 14:48:09 -218.762055 0.287450 BFGS: 55 14:48:09 -218.773657 0.251770 BFGS: 56 14:48:09 -218.784007 0.202942 BFGS: 57 14:48:10 -218.792281 0.150050 BFGS: 58 14:48:10 -218.798451 0.104481 BFGS: 59 14:48:10 -218.802033 0.064080 BFGS: 60 14:48:10 -218.802947 0.049486 BFGS: 61 14:48:11 -218.803856 0.041871 BFGS: 62 14:48:11 -218.803983 0.040008 BFGS: 63 14:48:11 -218.804179 0.039065 BFGS: 64 14:48:11 -218.804545 0.040962 BFGS: 65 14:48:11 -218.805352 0.043955 BFGS: 66 14:48:11 -218.806576 0.041606 BFGS: 67 14:48:11 -218.807858 0.030353 BFGS: 68 14:48:11 -218.808423 0.020040 BFGS: 69 14:48:11 -218.808520 0.015180 BFGS: 70 14:48:11 -218.808534 0.013504 BFGS: 71 14:48:11 -218.808544 0.012628 BFGS: 72 14:48:11 -218.808565 0.013001 BFGS: 73 14:48:11 -218.808603 0.013364 BFGS: 74 14:48:11 -218.808668 0.012515 BFGS: 75 14:48:11 -218.808746 0.013033 BFGS: 76 14:48:11 -218.808797 0.008064 BFGS: 77 14:48:12 -218.808812 0.002733 BFGS: 78 14:48:12 -218.808814 0.001387 BFGS: 79 14:48:12 -218.808815 0.000543 BFGS: 80 14:48:12 -218.808815 0.000088 BFGS: 81 14:48:12 -218.808815 0.000017 BFGS: 82 14:48:12 -218.808815 0.000002 BFGS: 83 14:48:12 -218.808815 0.000001 BFGS: 84 14:48:12 -218.808815 0.000000 BFGS: 85 14:48:12 -218.808815 0.000000 BFGS: 86 14:48:12 -218.808815 0.000000 BFGS: 87 14:48:12 -218.808815 0.000000 Minimization converged after 87 steps. Maximum force component: 5.729821934044697e-09 eV/Angstrom Maximum stress component: 5.414598606828709e-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 = [[3.65924514e-33 0.00000000e+00 4.99538138e-32] [2.01767919e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.51382046e-16 6.94730176e-01 2.50000000e-01] [5.00000000e-01 1.94730176e-01 2.50000000e-01] [5.54886432e-16 3.05269824e-01 7.50000000e-01] [5.00000000e-01 8.05269824e-01 7.50000000e-01] [2.37138585e-01 5.66114734e-01 1.70605612e-01] [7.62861415e-01 5.66114734e-01 3.29394388e-01] [7.37138585e-01 6.61147341e-02 1.70605612e-01] [2.62861415e-01 6.61147341e-02 3.29394388e-01] [7.62861415e-01 4.33885266e-01 8.29394388e-01] [2.37138585e-01 4.33885266e-01 6.70605612e-01] [2.62861415e-01 9.33885266e-01 8.29394388e-01] [7.37138585e-01 9.33885266e-01 6.70605612e-01] [1.23743822e-01 1.72895306e-01 6.85835445e-01] [8.76256178e-01 1.72895306e-01 8.14164555e-01] [6.23743822e-01 6.72895306e-01 6.85835445e-01] [3.76256178e-01 6.72895306e-01 8.14164555e-01] [8.76256178e-01 8.27104694e-01 3.14164555e-01] [1.23743822e-01 8.27104694e-01 1.85835445e-01] [3.76256178e-01 3.27104694e-01 3.14164555e-01] [6.23743822e-01 3.27104694e-01 1.85835445e-01]] cellpar = Cell([[8.803960743240463, -7.643953045752162e-19, 0.38805242522851985], [-7.110156058451111e-19, 4.530103010250725, 4.581723214460294e-18], [-5.189349596874673, 8.209728031803184e-18, 7.220804053054106]]) forces = [[ 1.42571271e-30 2.93666596e-48 3.00116470e-30] [-3.47255022e-30 3.01500786e-49 -1.53059694e-31] [-1.42571271e-30 -1.78681058e-30 -3.00116470e-30] [-7.12856355e-31 -2.01016190e-30 -1.50058235e-30] [ 1.86996432e-28 -1.19141281e-09 -1.20498887e-27] [ 1.90162840e-28 -1.19141281e-09 -1.20503295e-27] [-1.80051331e-28 1.19141281e-09 1.20529499e-27] [-1.84035591e-28 1.19141281e-09 1.20585396e-27] [ 4.19569043e-09 -2.12047785e-09 7.45240274e-10] [-4.19569043e-09 -2.12047785e-09 -7.45240274e-10] [ 4.19569043e-09 -2.12047785e-09 7.45240274e-10] [-4.19569043e-09 -2.12047785e-09 -7.45240274e-10] [-4.19569043e-09 2.12047785e-09 -7.45240274e-10] [ 4.19569043e-09 2.12047785e-09 7.45240274e-10] [-4.19569043e-09 2.12047785e-09 -7.45240274e-10] [ 4.19569043e-09 2.12047785e-09 7.45240274e-10] [ 3.47824504e-09 5.72982193e-09 4.00711011e-09] [-3.47824504e-09 5.72982193e-09 -4.00711011e-09] [ 3.47824504e-09 5.72982193e-09 4.00711011e-09] [-3.47824504e-09 5.72982193e-09 -4.00711011e-09] [-3.47824504e-09 -5.72982193e-09 -4.00711011e-09] [ 3.47824504e-09 -5.72982193e-09 4.00711011e-09] [-3.47824504e-09 -5.72982193e-09 -4.00711011e-09] [ 3.47824504e-09 -5.72982193e-09 4.00711011e-09]] stress = [-4.56224382e-11 -5.41459861e-10 -2.65764788e-10 -8.38254343e-30 -1.40756896e-10 1.53229243e-29] energy per atom = -9.117033951078486 =============================================== 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.