element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_cI64_230_ac_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5135'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.125 0. 0.25 ] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[9.5135, 0, 0], [0, 9.5135, 0], [0, 0, 9.5135]] ========================================= Step Time Energy fmax BFGS: 0 11:05:02 -685.293658 11.332392 BFGS: 1 11:05:03 -686.990794 11.295889 BFGS: 2 11:05:03 -688.682362 11.258148 BFGS: 3 11:05:03 -690.368176 11.219150 BFGS: 4 11:05:03 -692.048043 11.178873 BFGS: 5 11:05:03 -693.721773 11.137298 BFGS: 6 11:05:03 -695.389167 11.094404 BFGS: 7 11:05:03 -697.050027 11.050170 BFGS: 8 11:05:04 -698.704150 11.004575 BFGS: 9 11:05:04 -700.351330 10.957596 BFGS: 10 11:05:04 -701.991358 10.909213 BFGS: 11 11:05:04 -703.624023 10.859402 BFGS: 12 11:05:04 -705.250494 10.831111 BFGS: 13 11:05:04 -706.871234 10.778505 BFGS: 14 11:05:04 -708.483971 10.724403 BFGS: 15 11:05:04 -710.089000 10.673186 BFGS: 16 11:05:05 -711.685712 10.616047 BFGS: 17 11:05:05 -713.273736 10.557341 BFGS: 18 11:05:05 -714.852835 10.497043 BFGS: 19 11:05:05 -716.422768 10.435129 BFGS: 20 11:05:05 -717.983291 10.371573 BFGS: 21 11:05:05 -719.534157 10.306350 BFGS: 22 11:05:05 -721.075112 10.239433 BFGS: 23 11:05:05 -722.605900 10.170795 BFGS: 24 11:05:05 -724.126263 10.100411 BFGS: 25 11:05:05 -725.636668 10.037756 BFGS: 26 11:05:05 -727.136811 9.963849 BFGS: 27 11:05:05 -728.625732 9.888112 BFGS: 28 11:05:06 -730.103152 9.810517 BFGS: 29 11:05:06 -731.568792 9.731035 BFGS: 30 11:05:06 -733.022367 9.649637 BFGS: 31 11:05:06 -734.463586 9.566294 BFGS: 32 11:05:06 -735.892156 9.480974 BFGS: 33 11:05:07 -737.307778 9.393648 BFGS: 34 11:05:07 -738.710149 9.304285 BFGS: 35 11:05:07 -740.098960 9.212853 BFGS: 36 11:05:08 -741.473899 9.119320 BFGS: 37 11:05:08 -742.834649 9.023653 BFGS: 38 11:05:08 -744.180887 8.925821 BFGS: 39 11:05:09 -745.512286 8.825790 BFGS: 40 11:05:09 -746.828513 8.723526 BFGS: 41 11:05:10 -748.129230 8.618994 BFGS: 42 11:05:10 -749.414096 8.512160 BFGS: 43 11:05:10 -750.682761 8.402989 BFGS: 44 11:05:11 -751.934874 8.291444 BFGS: 45 11:05:11 -753.170074 8.177491 BFGS: 46 11:05:11 -754.387999 8.061090 BFGS: 47 11:05:12 -755.588277 7.942207 BFGS: 48 11:05:12 -756.770534 7.820801 BFGS: 49 11:05:12 -757.934389 7.696836 BFGS: 50 11:05:13 -759.079455 7.570271 BFGS: 51 11:05:13 -760.205456 7.450753 BFGS: 52 11:05:13 -761.313215 7.318926 BFGS: 53 11:05:14 -762.400997 7.184380 BFGS: 54 11:05:14 -763.468391 7.047073 BFGS: 55 11:05:14 -764.514979 6.906964 BFGS: 56 11:05:15 -765.540338 6.764010 BFGS: 57 11:05:15 -766.544038 6.618168 BFGS: 58 11:05:16 -767.525642 6.469394 BFGS: 59 11:05:16 -768.484707 6.317643 BFGS: 60 11:05:16 -769.420784 6.162871 BFGS: 61 11:05:16 -770.333560 6.019604 BFGS: 62 11:05:17 -771.224475 5.858735 BFGS: 63 11:05:17 -772.091023 5.694706 BFGS: 64 11:05:17 -772.932726 5.527468 BFGS: 65 11:05:17 -773.749100 5.356975 BFGS: 66 11:05:17 -774.539653 5.183176 BFGS: 67 11:05:17 -775.303885 5.006022 BFGS: 68 11:05:17 -776.041289 4.825461 BFGS: 69 11:05:17 -776.751351 4.641444 BFGS: 70 11:05:17 -777.433727 4.457591 BFGS: 71 11:05:17 -778.088081 4.266524 BFGS: 72 11:05:17 -778.713504 4.071840 BFGS: 73 11:05:18 -779.309449 3.873486 BFGS: 74 11:05:18 -779.875363 3.671407 BFGS: 75 11:05:18 -780.410682 3.465546 BFGS: 76 11:05:18 -780.914835 3.255848 BFGS: 77 11:05:19 -781.387242 3.042253 BFGS: 78 11:05:19 -781.827313 2.824704 BFGS: 79 11:05:20 -782.234452 2.603142 BFGS: 80 11:05:20 -782.608052 2.377506 BFGS: 81 11:05:20 -782.947497 2.147735 BFGS: 82 11:05:21 -783.252163 1.913766 BFGS: 83 11:05:21 -783.521414 1.675538 BFGS: 84 11:05:22 -783.754608 1.432987 BFGS: 85 11:05:22 -783.951091 1.186047 BFGS: 86 11:05:23 -784.110199 0.934652 BFGS: 87 11:05:23 -784.232383 0.697051 BFGS: 88 11:05:24 -784.317468 0.436655 BFGS: 89 11:05:24 -784.363146 0.171603 BFGS: 90 11:05:25 -784.371373 0.002516 BFGS: 91 11:05:25 -784.371375 0.000014 BFGS: 92 11:05:26 -784.371375 0.000000 Minimization converged after 92 steps. Maximum force component: 6.048697798863998e-29 eV/Angstrom Maximum stress component: 1.0011632195853763e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.87902253e-33 2.82469725e-33] [5.00000000e-01 7.40133467e-33 5.00000000e-01] [5.13581319e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.30066174e-33] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 4.36461059e-33] [5.00000000e-01 6.29137115e-33 6.03458049e-33] [0.00000000e+00 2.24216903e-33 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 1.51781782e-32 2.50000000e-01] [3.75000000e-01 0.00000000e+00 7.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.25000000e-01 0.00000000e+00] [7.50000000e-01 3.75000000e-01 2.02557115e-32] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [7.12696832e-33 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.75000000e-01 1.01006450e-32 7.50000000e-01] [6.25000000e-01 2.50883477e-32 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.75000000e-01 1.47591321e-32] [2.50000000e-01 6.25000000e-01 2.70692931e-32] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.75000000e-01] [3.45382840e-32 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [3.75000000e-01 1.51509674e-32 2.50000000e-01] [1.25000000e-01 9.01221339e-33 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 6.36732468e-33] [7.50000000e-01 1.25000000e-01 5.94011529e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.09165947e-33 2.50000000e-01 3.75000000e-01] [3.85211809e-33 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 2.43808672e-33] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 6.61766394e-33] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.04543852e-32 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 5.81222458e-33 7.50000000e-01] [1.93233600e-32 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[8.847271609995136, -5.314104362536064e-32, 5.971435340934232e-33], [-5.715567168172743e-32, 8.847271609995136, 1.2564525336574074e-18], [-5.932710967453263e-33, 1.2564525336574072e-18, 8.847271609995136]]) forces = [[ 8.77515702e-64 -1.85843678e-49 -1.30861250e-30] [ 1.45401389e-30 -7.04287980e-31 -1.74481667e-30] [-1.59941528e-30 -4.54379342e-30 9.08758684e-31] [ 3.63503473e-31 3.12612987e-30 1.16321112e-30] [-7.27006947e-31 -1.16321112e-30 -1.16321112e-30] [ 1.16321112e-30 -8.72408336e-31 -6.54306252e-31] [ 1.16321112e-30 2.90802779e-30 -2.90802779e-31] [-3.48963335e-30 -2.03561945e-30 -1.30861250e-30] [-5.81605558e-31 -1.81751737e-30 -1.16321112e-30] [ 4.36204168e-31 -5.81605558e-31 -1.74481667e-30] [-2.76262640e-30 1.38131320e-30 7.27006947e-31] [-3.34423196e-30 -5.52525280e-30 1.30861250e-30] [-5.81605558e-31 -1.16321112e-30 -8.72408336e-31] [ 1.74481667e-30 8.72408336e-31 -5.81605558e-31] [ 1.16321112e-30 -1.74481667e-30 -5.81605558e-31] [ 1.74481667e-30 -5.81605558e-31 3.34423196e-30] [-9.30568892e-30 -1.74481667e-30 2.90802779e-30] [-2.21010112e-29 -1.16321112e-30 3.63503473e-31] [-5.23445002e-30 -3.12612987e-30 -1.45401389e-31] [ 6.97926669e-30 1.52671459e-30 1.16321112e-30] [ 2.94437814e-30 -2.47791571e-49 -1.74481667e-30] [-1.89021806e-30 -1.97745890e-29 -1.16321112e-30] [ 2.25372154e-30 5.87421613e-29 -8.72408336e-31] [ 1.16321112e-30 6.54306252e-30 1.29043733e-30] [-4.72554516e-31 5.08904863e-31 3.48963335e-30] [ 9.08758684e-31 -1.45401389e-31 -2.32642223e-29] [-8.72408336e-31 -1.67211598e-30 5.46709224e-29] [ 1.59941528e-30 -1.01780973e-30 2.09378001e-29] [-9.30568892e-30 2.61722501e-30 3.78043612e-30] [ 4.07123890e-30 5.81605558e-31 -1.45401389e-31] [ 5.81605558e-30 5.81605558e-31 -1.52671459e-30] [ 6.29236827e-63 -5.81605558e-31 -3.78043612e-30] [ 1.30861250e-30 5.81605558e-31 5.81605558e-31] [ 2.47182362e-30 8.43328058e-30 7.27006947e-31] [ 5.81605558e-31 -6.97926669e-30 5.81605558e-31] [-1.45401389e-30 3.72227557e-29 -6.67937633e-31] [ 4.87094654e-30 1.45401389e-31 -2.09378001e-29] [ 1.78116702e-30 -3.56233404e-30 1.04689000e-29] [ 1.74481667e-30 -2.76262640e-30 -1.16321112e-30] [-2.76262640e-30 -2.54452431e-30 4.33296140e-29] [ 6.04869780e-29 2.90802779e-31 7.27006947e-32] [-2.32642223e-29 -3.27153126e-31 -1.45401389e-31] [-9.88729448e-30 9.76915585e-32 -3.63503473e-32] [ 4.65284446e-30 4.54379342e-31 -2.36277258e-31] [ 9.08758684e-32 -2.32642223e-29 2.90802779e-31] [-2.18102084e-31 -2.55906445e-29 2.90802779e-31] [ 3.08977952e-31 -1.57033501e-29 9.08758684e-32] [-2.54452431e-31 3.24245098e-29 4.22572788e-31] [ 3.63503473e-32 -3.05609604e-48 -2.15194056e-29] [ 1.47673286e-32 3.27153126e-31 -2.32642223e-29] [ 7.27006947e-32 -3.63503473e-32 -1.51217445e-29] [ 5.08904863e-31 1.45401389e-31 2.90802779e-29] [-8.54233163e-31 -1.26499209e-29 -1.09051042e-31] [-3.27153126e-31 -2.32642223e-30 -3.30388761e-49] [-2.18102084e-31 -7.56087225e-30 -7.27006947e-32] [ 1.81751737e-32 -1.39585334e-29 -9.08758684e-32] [ 5.81605558e-30 7.27006947e-32 7.27006947e-32] [ 1.57033501e-29 -7.27006947e-32 -2.18102084e-31] [-4.18756001e-29 3.63503473e-32 -2.90802779e-31] [-3.48963335e-30 -1.45401389e-31 -8.72408336e-31] [ 8.17882815e-32 -2.54452431e-31 -5.81605558e-30] [-4.29007677e-63 9.08569093e-49 6.39766113e-30] [ 6.10564973e-63 -9.45109031e-31 -1.34220434e-49] [ 2.54452431e-31 -3.22609333e-31 -8.14247781e-30]] stress = [ 1.00116322e-10 1.00116322e-10 1.00116322e-10 -3.63144212e-29 -8.39847564e-34 2.49209636e-53] energy per atom = -12.255802728961198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0