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 18:14:32 -685.293658 11.3324 BFGS: 1 18:14:33 -686.990794 11.2959 BFGS: 2 18:14:33 -688.682362 11.2581 BFGS: 3 18:14:34 -690.368176 11.2191 BFGS: 4 18:14:35 -692.048043 11.1789 BFGS: 5 18:14:36 -693.721773 11.1373 BFGS: 6 18:14:36 -695.389167 11.0944 BFGS: 7 18:14:37 -697.050027 11.0502 BFGS: 8 18:14:38 -698.704150 11.0046 BFGS: 9 18:14:38 -700.351330 10.9576 BFGS: 10 18:14:38 -701.991358 10.9092 BFGS: 11 18:14:39 -703.624023 10.8594 BFGS: 12 18:14:39 -705.250494 10.8311 BFGS: 13 18:14:40 -706.871234 10.7785 BFGS: 14 18:14:40 -708.483971 10.7244 BFGS: 15 18:14:42 -710.089000 10.6732 BFGS: 16 18:14:43 -711.685712 10.6160 BFGS: 17 18:14:44 -713.273736 10.5573 BFGS: 18 18:14:46 -714.852835 10.4970 BFGS: 19 18:14:46 -716.422768 10.4351 BFGS: 20 18:14:47 -717.983291 10.3716 BFGS: 21 18:14:47 -719.534157 10.3063 BFGS: 22 18:14:49 -721.075112 10.2394 BFGS: 23 18:14:49 -722.605900 10.1708 BFGS: 24 18:14:50 -724.126263 10.1004 BFGS: 25 18:14:50 -725.636668 10.0378 BFGS: 26 18:14:51 -727.136811 9.9638 BFGS: 27 18:14:52 -728.625732 9.8881 BFGS: 28 18:14:52 -730.103152 9.8105 BFGS: 29 18:14:53 -731.568792 9.7310 BFGS: 30 18:14:53 -733.022367 9.6496 BFGS: 31 18:14:54 -734.463586 9.5663 BFGS: 32 18:14:54 -735.892156 9.4810 BFGS: 33 18:14:55 -737.307778 9.3936 BFGS: 34 18:14:55 -738.710149 9.3043 BFGS: 35 18:14:56 -740.098960 9.2129 BFGS: 36 18:14:56 -741.473899 9.1193 BFGS: 37 18:14:57 -742.834649 9.0237 BFGS: 38 18:14:58 -744.180887 8.9258 BFGS: 39 18:14:58 -745.512286 8.8258 BFGS: 40 18:14:59 -746.828513 8.7235 BFGS: 41 18:14:59 -748.129230 8.6190 BFGS: 42 18:14:59 -749.414096 8.5122 BFGS: 43 18:15:00 -750.682761 8.4030 BFGS: 44 18:15:00 -751.934874 8.2914 BFGS: 45 18:15:00 -753.170074 8.1775 BFGS: 46 18:15:01 -754.387999 8.0611 BFGS: 47 18:15:01 -755.588277 7.9422 BFGS: 48 18:15:02 -756.770534 7.8208 BFGS: 49 18:15:02 -757.934389 7.6968 BFGS: 50 18:15:02 -759.079455 7.5703 BFGS: 51 18:15:02 -760.205456 7.4508 BFGS: 52 18:15:03 -761.313215 7.3189 BFGS: 53 18:15:03 -762.400997 7.1844 BFGS: 54 18:15:03 -763.468391 7.0471 BFGS: 55 18:15:03 -764.514979 6.9070 BFGS: 56 18:15:03 -765.540338 6.7640 BFGS: 57 18:15:04 -766.544038 6.6182 BFGS: 58 18:15:04 -767.525642 6.4694 BFGS: 59 18:15:05 -768.484707 6.3176 BFGS: 60 18:15:05 -769.420784 6.1629 BFGS: 61 18:15:05 -770.333560 6.0196 BFGS: 62 18:15:06 -771.224475 5.8587 BFGS: 63 18:15:06 -772.091023 5.6947 BFGS: 64 18:15:06 -772.932726 5.5275 BFGS: 65 18:15:07 -773.749100 5.3570 BFGS: 66 18:15:07 -774.539653 5.1832 BFGS: 67 18:15:08 -775.303885 5.0060 BFGS: 68 18:15:08 -776.041289 4.8255 BFGS: 69 18:15:09 -776.751351 4.6414 BFGS: 70 18:15:09 -777.433727 4.4576 BFGS: 71 18:15:10 -778.088081 4.2665 BFGS: 72 18:15:10 -778.713504 4.0718 BFGS: 73 18:15:11 -779.309449 3.8735 BFGS: 74 18:15:11 -779.875363 3.6714 BFGS: 75 18:15:11 -780.410682 3.4655 BFGS: 76 18:15:12 -780.914835 3.2558 BFGS: 77 18:15:12 -781.387242 3.0423 BFGS: 78 18:15:13 -781.827313 2.8247 BFGS: 79 18:15:13 -782.234452 2.6031 BFGS: 80 18:15:13 -782.608052 2.3775 BFGS: 81 18:15:14 -782.947497 2.1477 BFGS: 82 18:15:14 -783.252163 1.9138 BFGS: 83 18:15:15 -783.521414 1.6755 BFGS: 84 18:15:15 -783.754608 1.4330 BFGS: 85 18:15:15 -783.951091 1.1860 BFGS: 86 18:15:16 -784.110199 0.9347 BFGS: 87 18:15:16 -784.232383 0.6971 BFGS: 88 18:15:17 -784.317468 0.4367 BFGS: 89 18:15:17 -784.363146 0.1716 BFGS: 90 18:15:17 -784.371373 0.0025 BFGS: 91 18:15:18 -784.371375 0.0000 BFGS: 92 18:15:19 -784.371375 0.0000 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