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 17:01:12 -685.293658 11.332392 BFGS: 1 17:01:13 -686.990794 11.295889 BFGS: 2 17:01:14 -688.682362 11.258148 BFGS: 3 17:01:15 -690.368176 11.219150 BFGS: 4 17:01:16 -692.048043 11.178873 BFGS: 5 17:01:17 -693.721773 11.137298 BFGS: 6 17:01:18 -695.389167 11.094404 BFGS: 7 17:01:18 -697.050027 11.050170 BFGS: 8 17:01:19 -698.704150 11.004575 BFGS: 9 17:01:20 -700.351330 10.957596 BFGS: 10 17:01:21 -701.991358 10.909213 BFGS: 11 17:01:22 -703.624023 10.859402 BFGS: 12 17:01:23 -705.250494 10.831111 BFGS: 13 17:01:23 -706.871234 10.778505 BFGS: 14 17:01:24 -708.483971 10.724403 BFGS: 15 17:01:25 -710.089000 10.673186 BFGS: 16 17:01:26 -711.685712 10.616047 BFGS: 17 17:01:27 -713.273736 10.557341 BFGS: 18 17:01:28 -714.852835 10.497043 BFGS: 19 17:01:29 -716.422768 10.435129 BFGS: 20 17:01:30 -717.983291 10.371573 BFGS: 21 17:01:31 -719.534157 10.306350 BFGS: 22 17:01:31 -721.075112 10.239433 BFGS: 23 17:01:32 -722.605900 10.170795 BFGS: 24 17:01:32 -724.126263 10.100411 BFGS: 25 17:01:33 -725.636668 10.037756 BFGS: 26 17:01:34 -727.136811 9.963849 BFGS: 27 17:01:34 -728.625732 9.888112 BFGS: 28 17:01:35 -730.103152 9.810517 BFGS: 29 17:01:36 -731.568792 9.731035 BFGS: 30 17:01:37 -733.022367 9.649637 BFGS: 31 17:01:38 -734.463586 9.566294 BFGS: 32 17:01:39 -735.892156 9.480974 BFGS: 33 17:01:40 -737.307778 9.393648 BFGS: 34 17:01:40 -738.710149 9.304285 BFGS: 35 17:01:41 -740.098960 9.212853 BFGS: 36 17:01:41 -741.473899 9.119320 BFGS: 37 17:01:42 -742.834649 9.023653 BFGS: 38 17:01:42 -744.180887 8.925821 BFGS: 39 17:01:43 -745.512286 8.825790 BFGS: 40 17:01:43 -746.828513 8.723526 BFGS: 41 17:01:44 -748.129230 8.618994 BFGS: 42 17:01:44 -749.414096 8.512160 BFGS: 43 17:01:45 -750.682761 8.402989 BFGS: 44 17:01:46 -751.934874 8.291444 BFGS: 45 17:01:46 -753.170074 8.177491 BFGS: 46 17:01:47 -754.387999 8.061090 BFGS: 47 17:01:48 -755.588277 7.942207 BFGS: 48 17:01:49 -756.770534 7.820801 BFGS: 49 17:01:49 -757.934389 7.696836 BFGS: 50 17:01:50 -759.079455 7.570271 BFGS: 51 17:01:50 -760.205456 7.450753 BFGS: 52 17:01:51 -761.313215 7.318926 BFGS: 53 17:01:52 -762.400997 7.184380 BFGS: 54 17:01:53 -763.468391 7.047073 BFGS: 55 17:01:53 -764.514979 6.906964 BFGS: 56 17:01:54 -765.540338 6.764010 BFGS: 57 17:01:55 -766.544038 6.618168 BFGS: 58 17:01:55 -767.525642 6.469394 BFGS: 59 17:01:56 -768.484707 6.317643 BFGS: 60 17:01:57 -769.420784 6.162871 BFGS: 61 17:01:57 -770.333560 6.019604 BFGS: 62 17:01:58 -771.224475 5.858735 BFGS: 63 17:01:58 -772.091023 5.694706 BFGS: 64 17:01:58 -772.932726 5.527468 BFGS: 65 17:01:59 -773.749100 5.356975 BFGS: 66 17:01:59 -774.539653 5.183176 BFGS: 67 17:02:00 -775.303885 5.006022 BFGS: 68 17:02:01 -776.041289 4.825461 BFGS: 69 17:02:02 -776.751351 4.641444 BFGS: 70 17:02:03 -777.433727 4.457591 BFGS: 71 17:02:04 -778.088081 4.266524 BFGS: 72 17:02:05 -778.713504 4.071840 BFGS: 73 17:02:05 -779.309449 3.873486 BFGS: 74 17:02:06 -779.875363 3.671407 BFGS: 75 17:02:06 -780.410682 3.465546 BFGS: 76 17:02:07 -780.914835 3.255848 BFGS: 77 17:02:07 -781.387242 3.042253 BFGS: 78 17:02:08 -781.827313 2.824704 BFGS: 79 17:02:08 -782.234452 2.603142 BFGS: 80 17:02:09 -782.608052 2.377506 BFGS: 81 17:02:09 -782.947497 2.147735 BFGS: 82 17:02:10 -783.252163 1.913766 BFGS: 83 17:02:11 -783.521414 1.675538 BFGS: 84 17:02:11 -783.754608 1.432987 BFGS: 85 17:02:12 -783.951091 1.186047 BFGS: 86 17:02:12 -784.110199 0.934652 BFGS: 87 17:02:13 -784.232383 0.697051 BFGS: 88 17:02:14 -784.317468 0.436655 BFGS: 89 17:02:15 -784.363146 0.171603 BFGS: 90 17:02:16 -784.371373 0.002516 BFGS: 91 17:02:17 -784.371375 0.000014 BFGS: 92 17:02:17 -784.371375 0.000000 Minimization converged after 92 steps. Maximum force component: 2.0937800072990757e-29 eV/Angstrom Maximum stress component: 1.0010464525413745e-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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.72346456e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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 2.69386813e-33] [5.00000000e-01 8.98767307e-33 0.00000000e+00] [0.00000000e+00 0.00000000e+00 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 0.00000000e+00 2.50000000e-01] [3.75000000e-01 5.16460780e-33 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 6.52174591e-33] [7.50000000e-01 3.75000000e-01 1.94012927e-33] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [1.07846320e-32 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 0.00000000e+00 7.50000000e-01] [6.25000000e-01 8.76187413e-34 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 0.00000000e+00] [2.50000000e-01 6.25000000e-01 1.05278544e-32] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [3.98039760e-33 7.50000000e-01 8.75000000e-01] [0.00000000e+00 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 1.47754586e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 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 4.87617343e-33] [7.50000000e-01 1.25000000e-01 0.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.66800419e-33 2.50000000e-01 3.75000000e-01] [0.00000000e+00 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 0.00000000e+00] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 0.00000000e+00] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 9.14554626e-33 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 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([[8.847271609995133, 2.4075877151845512e-32, -2.2558847008924274e-32], [-5.671301137631182e-32, 8.847271609995133, 3.32827403047602e-19], [2.272681574660668e-32, 3.3282740304759843e-19, 8.847271609995133]]) forces = [[ 8.43328058e-30 4.65284446e-30 2.03561945e-30] [ 2.90802779e-30 1.16321112e-30 2.90802779e-30] [-2.29915947e-30 4.22572788e-30 -9.45109031e-31] [ 5.23445002e-30 -3.34423196e-30 2.32642223e-30] [ 3.19883057e-30 1.16321112e-30 -1.45401389e-30] [-2.32642223e-30 1.45401389e-31 -2.61722501e-30] [-5.81605558e-31 2.90802779e-30 1.09397719e-49] [ 2.90802779e-31 -2.61722501e-30 -9.84579474e-50] [ 5.23445002e-30 2.03561945e-30 3.27153126e-30] [-2.32642223e-30 5.52525280e-30 -1.74481667e-30] [ 6.39766113e-30 -2.90802779e-30 3.48963335e-30] [-1.23591181e-30 2.32642223e-30 8.75181755e-50] [ 8.72408336e-31 -3.78043612e-30 5.81605558e-31] [ 2.32642223e-30 4.65284446e-30 -2.90802779e-30] [-5.81605558e-31 -2.90802779e-31 -6.97926669e-30] [ 1.16321112e-30 5.23445002e-30 -2.32642223e-30] [-1.04689000e-29 1.16321112e-30 -1.59941528e-30] [ 3.48963335e-30 -5.81605558e-31 4.07123890e-30] [-1.33769278e-29 1.81751737e-30 3.63503473e-30] [-8.43328058e-30 1.34496285e-30 2.61722501e-30] [ 3.19883057e-30 -4.36204168e-30 1.16321112e-30] [ 3.78043612e-30 -1.16321112e-30 -3.48963335e-30] [ 5.52525280e-30 4.07123890e-30 2.43547327e-30] [ 2.32642223e-30 -1.02507980e-29 2.03561945e-30] [-2.43547327e-30 -1.74481667e-30 -1.41039348e-29] [-5.45255210e-31 1.59941528e-30 -5.81605558e-31] [ 1.74481667e-30 2.61722501e-30 3.48963335e-30] [ 1.45401389e-30 -4.36204168e-31 -9.30568892e-30] [-6.68846391e-30 1.16321112e-30 -1.74481667e-30] [-1.54125473e-29 2.90802779e-30 1.30861250e-30] [-1.27953223e-29 -1.92656841e-30 -7.24759891e-50] [ 1.27953223e-29 -1.45401389e-31 -2.47182362e-30] [ 5.81605558e-31 -1.86113778e-29 1.45401389e-30] [ 1.16321112e-30 -9.06941166e-30 2.32642223e-30] [ 6.56253045e-63 -1.74481667e-30 -1.79934219e-30] [-2.90802779e-31 6.97926669e-30 -4.58014377e-30] [ 3.82360216e-30 4.36204168e-31 -1.94837862e-29] [ 5.81605558e-31 1.16321112e-30 -1.04689000e-29] [-1.74481667e-30 -1.16321112e-30 -2.32642223e-30] [ 2.61722501e-30 -1.74481667e-30 -2.39912293e-30] [-7.85167503e-30 -6.54306252e-31 -2.90802779e-31] [-5.96584086e-63 8.72408336e-31 -1.45401389e-31] [-2.18102084e-31 4.36204168e-31 -2.18102084e-31] [-6.47036183e-30 1.09051042e-31 6.54306252e-31] [-7.99707642e-31 2.32642223e-30 -1.45401389e-31] [-1.81751737e-31 -2.32642223e-30 7.27006947e-32] [-6.54306252e-31 9.01488614e-30 3.36240713e-31] [ 7.27006947e-31 4.65284446e-30 -5.90693144e-31] [-4.97545379e-31 -2.18102084e-31 2.61722501e-30] [ 9.81459378e-31 1.09051042e-31 -2.03561945e-30] [ 4.36204168e-31 -3.63503473e-31 9.30568892e-30] [ 7.27006947e-31 5.08904863e-31 3.48963335e-30] [-1.45401389e-31 1.57760507e-29 -1.01780973e-30] [ 3.27153126e-31 -2.09378001e-29 -1.63576563e-31] [-4.36204168e-31 1.39585334e-29 3.63503473e-31] [ 6.54306252e-31 4.36204168e-31 1.16321112e-30] [-1.27953223e-29 5.45255210e-31 2.18102084e-31] [-1.13413084e-29 8.72408336e-31 -2.90802779e-31] [ 1.16321112e-29 -7.63357294e-31 -2.18102084e-31] [-2.25372154e-30 -2.18795439e-50 -5.81605558e-31] [ 8.17882815e-31 -2.90802779e-31 1.39585334e-29] [-1.45401389e-31 2.18102084e-31 -5.81605558e-31] [ 9.08758684e-33 7.27006947e-32 1.57033501e-29] [-7.99707642e-31 3.99853821e-31 -2.06469973e-29]] stress = [ 1.00104645e-10 1.00104645e-10 1.00104645e-10 -3.56494329e-28 2.09961891e-33 -4.55770995e-51] energy per atom = -12.255802728961191 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0