element(s): ['C', 'Fe'] AFLOW prototype label: AB3_tI32_82_g_3g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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: ['8.9456', '0.48896664', '0.79458244', '0.53940358', '0.48029197', '0.48155879', '0.85780249', '0.021213894', '0.28349347', '0.67919717', '0.27391477', '0.6055782', '0.41515857', '0.74880071'] model name: MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.29458244 0.53940358 0.73029197] [0.48155879 0.35780249 0.77121389] [0.78349347 0.67919717 0.52391477] [0.1055782 0.41515857 0.99880071]] spacegroup = 82 cell = [[8.9456, 0, 0], [0, 8.9456, 0], [0, 0, 4.3741]] ========================================= Step Time Energy fmax BFGS: 0 12:42:35 -153.893227 2.161884 BFGS: 1 12:42:35 -154.481530 1.916227 BFGS: 2 12:42:36 -155.316333 2.390539 BFGS: 3 12:42:36 -155.766424 2.308537 BFGS: 4 12:42:36 -156.144161 2.225861 BFGS: 5 12:42:36 -156.475074 2.144419 BFGS: 6 12:42:36 -156.777012 2.065369 BFGS: 7 12:42:37 -157.061826 1.989170 BFGS: 8 12:42:37 -157.326780 1.804523 BFGS: 9 12:42:37 -157.560640 1.543443 BFGS: 10 12:42:37 -157.780146 1.274342 BFGS: 11 12:42:38 -157.977960 1.164067 BFGS: 12 12:42:38 -158.173016 1.101022 BFGS: 13 12:42:38 -158.340648 1.002426 BFGS: 14 12:42:38 -158.512587 0.921930 BFGS: 15 12:42:38 -158.677694 0.861947 BFGS: 16 12:42:39 -158.835366 0.808610 BFGS: 17 12:42:39 -158.985304 0.759084 BFGS: 18 12:42:39 -159.127557 0.711464 BFGS: 19 12:42:39 -159.262019 0.664322 BFGS: 20 12:42:40 -159.381123 0.631275 BFGS: 21 12:42:40 -159.473670 0.559735 BFGS: 22 12:42:40 -159.565910 0.473876 BFGS: 23 12:42:40 -159.638212 0.405604 BFGS: 24 12:42:41 -159.688983 0.313277 BFGS: 25 12:42:41 -159.720177 0.202827 BFGS: 26 12:42:41 -159.735500 0.177634 BFGS: 27 12:42:41 -159.742029 0.230995 BFGS: 28 12:42:42 -159.772969 0.359362 BFGS: 29 12:42:42 -159.787050 0.582192 BFGS: 30 12:42:42 -159.814397 0.960054 BFGS: 31 12:42:42 -159.840378 0.989855 BFGS: 32 12:42:42 -159.887766 1.018596 BFGS: 33 12:42:43 -160.040009 0.636392 BFGS: 34 12:42:43 -160.137710 0.527971 BFGS: 35 12:42:43 -160.200464 0.492517 BFGS: 36 12:42:43 -160.257097 0.592068 BFGS: 37 12:42:44 -160.320813 0.754939 BFGS: 38 12:42:44 -160.389151 0.895465 BFGS: 39 12:42:44 -160.463423 0.983907 BFGS: 40 12:42:44 -160.516521 1.076448 BFGS: 41 12:42:45 -160.675463 1.005098 BFGS: 42 12:42:45 -160.787041 0.891559 BFGS: 43 12:42:45 -160.848531 0.773672 BFGS: 44 12:42:45 -160.977660 0.542610 BFGS: 45 12:42:45 -161.035357 0.619161 BFGS: 46 12:42:45 -161.079039 0.521267 BFGS: 47 12:42:46 -161.140822 0.503346 BFGS: 48 12:42:46 -161.202855 0.373393 BFGS: 49 12:42:46 -161.263944 0.351194 BFGS: 50 12:42:46 -161.330043 0.322816 BFGS: 51 12:42:46 -161.384366 0.419233 BFGS: 52 12:42:47 -161.445484 0.508016 BFGS: 53 12:42:47 -161.509145 0.456071 BFGS: 54 12:42:47 -161.546629 0.188245 BFGS: 55 12:42:47 -161.556239 0.206706 BFGS: 56 12:42:47 -161.566077 0.115983 BFGS: 57 12:42:48 -161.571415 0.145320 BFGS: 58 12:42:48 -161.573536 0.139292 BFGS: 59 12:42:48 -161.576018 0.130321 BFGS: 60 12:42:48 -161.577567 0.115180 BFGS: 61 12:42:48 -161.578719 0.102524 BFGS: 62 12:42:49 -161.581408 0.094428 BFGS: 63 12:42:49 -161.584985 0.086394 BFGS: 64 12:42:49 -161.589183 0.070018 BFGS: 65 12:42:49 -161.592523 0.075391 BFGS: 66 12:42:49 -161.594576 0.084743 BFGS: 67 12:42:49 -161.595717 0.071499 BFGS: 68 12:42:50 -161.596882 0.035143 BFGS: 69 12:42:50 -161.597294 0.018187 BFGS: 70 12:42:50 -161.597388 0.014016 BFGS: 71 12:42:50 -161.597446 0.007790 BFGS: 72 12:42:50 -161.597475 0.008092 BFGS: 73 12:42:51 -161.597492 0.006139 BFGS: 74 12:42:51 -161.597499 0.003550 BFGS: 75 12:42:51 -161.597504 0.002919 BFGS: 76 12:42:51 -161.597507 0.002252 BFGS: 77 12:42:51 -161.597508 0.001905 BFGS: 78 12:42:51 -161.597509 0.001351 BFGS: 79 12:42:52 -161.597509 0.000993 BFGS: 80 12:42:52 -161.597509 0.000891 BFGS: 81 12:42:52 -161.597509 0.000956 BFGS: 82 12:42:52 -161.597509 0.000944 BFGS: 83 12:42:52 -161.597509 0.000872 BFGS: 84 12:42:53 -161.597509 0.000871 BFGS: 85 12:42:53 -161.597509 0.000861 BFGS: 86 12:42:53 -161.597509 0.000836 BFGS: 87 12:42:53 -161.597509 0.000824 BFGS: 88 12:42:53 -161.597509 0.000837 BFGS: 89 12:42:54 -161.597509 0.000841 BFGS: 90 12:42:54 -161.597509 0.000853 BFGS: 91 12:42:54 -161.597509 0.000890 BFGS: 92 12:42:54 -161.597509 0.000841 BFGS: 93 12:42:54 -161.597510 0.000511 BFGS: 94 12:42:55 -161.597510 0.000152 BFGS: 95 12:42:55 -161.597510 0.000022 BFGS: 96 12:42:55 -161.597510 0.000002 BFGS: 97 12:42:55 -161.597510 0.000000 BFGS: 98 12:42:55 -161.597510 0.000000 BFGS: 99 12:42:56 -161.597510 0.000000 BFGS: 100 12:42:56 -161.597510 0.000000 BFGS: 101 12:42:56 -161.597510 0.000000 Minimization converged after 101 steps. Maximum force component: 5.474945966423355e-09 eV/Angstrom Maximum stress component: 2.4337089180523555e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.29357819 0.546145 0.73849047] [0.70642181 0.453855 0.73849047] [0.546145 0.70642181 0.26150953] [0.453855 0.29357819 0.26150953] [0.79357819 0.046145 0.23849047] [0.20642181 0.953855 0.23849047] [0.046145 0.20642181 0.76150953] [0.953855 0.79357819 0.76150953] [0.47090607 0.36406217 0.77160317] [0.52909393 0.63593783 0.77160317] [0.36406217 0.52909393 0.22839683] [0.63593783 0.47090607 0.22839683] [0.97090607 0.86406217 0.27160317] [0.02909393 0.13593783 0.27160317] [0.86406217 0.02909393 0.72839683] [0.13593783 0.97090607 0.72839683] [0.77828535 0.66997316 0.51350919] [0.22171465 0.33002684 0.51350919] [0.66997316 0.22171465 0.48649081] [0.33002684 0.77828535 0.48649081] [0.27828535 0.16997316 0.01350919] [0.72171465 0.83002684 0.01350919] [0.16997316 0.72171465 0.98649081] [0.83002684 0.27828535 0.98649081] [0.10916562 0.41644743 0.99888342] [0.89083438 0.58355257 0.99888342] [0.41644743 0.89083438 0.00111658] [0.58355257 0.10916562 0.00111658] [0.60916562 0.91644743 0.49888342] [0.39083438 0.08355257 0.49888342] [0.91644743 0.39083438 0.50111658] [0.08355257 0.60916562 0.50111658]] cellpar = Cell([[8.489710876224654, 1.7704970921267128e-18, 3.180474054191576e-36], [-1.7704970921267085e-18, 8.489710876224654, 2.3199598263397145e-18], [5.162164764153946e-36, 1.141481297107995e-18, 4.121696996569682]]) forces = [[ 5.47494597e-09 -4.77120709e-10 -2.64068938e-09] [-5.47494597e-09 4.77120709e-10 -2.64068938e-09] [-4.77120709e-10 -5.47494597e-09 2.64068938e-09] [ 4.77120709e-10 5.47494597e-09 2.64068938e-09] [ 5.47494597e-09 -4.77120709e-10 -2.64068938e-09] [-5.47494597e-09 4.77120709e-10 -2.64068938e-09] [-4.77120709e-10 -5.47494597e-09 2.64068938e-09] [ 4.77120709e-10 5.47494597e-09 2.64068938e-09] [ 6.98591453e-10 1.02463918e-09 -1.95866900e-09] [-6.98591453e-10 -1.02463918e-09 -1.95866900e-09] [ 1.02463918e-09 -6.98591453e-10 1.95866900e-09] [-1.02463918e-09 6.98591453e-10 1.95866900e-09] [ 6.98591453e-10 1.02463918e-09 -1.95866900e-09] [-6.98591453e-10 -1.02463918e-09 -1.95866900e-09] [ 1.02463918e-09 -6.98591453e-10 1.95866900e-09] [-1.02463918e-09 6.98591453e-10 1.95866900e-09] [-8.32804931e-10 -5.78619194e-11 -1.28894279e-09] [ 8.32804931e-10 5.78619194e-11 -1.28894279e-09] [-5.78619194e-11 8.32804931e-10 1.28894279e-09] [ 5.78619194e-11 -8.32804931e-10 1.28894279e-09] [-8.32804931e-10 -5.78619194e-11 -1.28894279e-09] [ 8.32804931e-10 5.78619194e-11 -1.28894279e-09] [-5.78619194e-11 8.32804931e-10 1.28894279e-09] [ 5.78619194e-11 -8.32804931e-10 1.28894279e-09] [-1.52605184e-09 4.05870832e-10 -1.51353263e-09] [ 1.52605184e-09 -4.05870832e-10 -1.51353263e-09] [ 4.05870832e-10 1.52605184e-09 1.51353263e-09] [-4.05870832e-10 -1.52605184e-09 1.51353263e-09] [-1.52605184e-09 4.05870832e-10 -1.51353263e-09] [ 1.52605184e-09 -4.05870832e-10 -1.51353263e-09] [ 4.05870832e-10 1.52605184e-09 1.51353263e-09] [-4.05870832e-10 -1.52605184e-09 1.51353263e-09]] stress = [ 9.82639947e-11 9.82639947e-11 2.43370892e-10 -1.64412067e-28 -2.25440257e-32 4.37798858e-32] energy per atom = -5.049922174407701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0