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_002 ==== 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 09:14:54 -153.893227 2.1619 BFGS: 1 09:14:54 -154.481530 1.9162 BFGS: 2 09:14:54 -155.316333 2.3905 BFGS: 3 09:14:54 -155.766424 2.3085 BFGS: 4 09:14:54 -156.144161 2.2259 BFGS: 5 09:14:54 -156.475074 2.1444 BFGS: 6 09:14:55 -156.777012 2.0654 BFGS: 7 09:14:55 -157.061826 1.9892 BFGS: 8 09:14:55 -157.326780 1.8045 BFGS: 9 09:14:55 -157.560640 1.5434 BFGS: 10 09:14:55 -157.780146 1.2743 BFGS: 11 09:14:55 -157.977960 1.1641 BFGS: 12 09:14:55 -158.173016 1.1010 BFGS: 13 09:14:55 -158.340648 1.0024 BFGS: 14 09:14:55 -158.512587 0.9219 BFGS: 15 09:14:55 -158.677694 0.8619 BFGS: 16 09:14:55 -158.835366 0.8086 BFGS: 17 09:14:55 -158.985304 0.7591 BFGS: 18 09:14:55 -159.127557 0.7115 BFGS: 19 09:14:55 -159.262019 0.6643 BFGS: 20 09:14:55 -159.381123 0.6313 BFGS: 21 09:14:55 -159.473670 0.5597 BFGS: 22 09:14:55 -159.565910 0.4739 BFGS: 23 09:14:55 -159.638212 0.4056 BFGS: 24 09:14:55 -159.688983 0.3133 BFGS: 25 09:14:55 -159.720177 0.2028 BFGS: 26 09:14:55 -159.735500 0.1776 BFGS: 27 09:14:55 -159.742029 0.2310 BFGS: 28 09:14:55 -159.772969 0.3594 BFGS: 29 09:14:55 -159.787050 0.5822 BFGS: 30 09:14:55 -159.814397 0.9601 BFGS: 31 09:14:55 -159.840378 0.9899 BFGS: 32 09:14:55 -159.887766 1.0186 BFGS: 33 09:14:55 -160.040009 0.6364 BFGS: 34 09:14:55 -160.137710 0.5280 BFGS: 35 09:14:55 -160.200464 0.4925 BFGS: 36 09:14:55 -160.257097 0.5921 BFGS: 37 09:14:55 -160.320813 0.7549 BFGS: 38 09:14:55 -160.389151 0.8955 BFGS: 39 09:14:55 -160.463423 0.9839 BFGS: 40 09:14:55 -160.516521 1.0764 BFGS: 41 09:14:55 -160.675463 1.0051 BFGS: 42 09:14:55 -160.787041 0.8916 BFGS: 43 09:14:55 -160.848531 0.7737 BFGS: 44 09:14:55 -160.977660 0.5426 BFGS: 45 09:14:55 -161.035357 0.6192 BFGS: 46 09:14:55 -161.079039 0.5213 BFGS: 47 09:14:55 -161.140822 0.5033 BFGS: 48 09:14:55 -161.202855 0.3734 BFGS: 49 09:14:55 -161.263944 0.3512 BFGS: 50 09:14:55 -161.330043 0.3228 BFGS: 51 09:14:55 -161.384366 0.4192 BFGS: 52 09:14:55 -161.445484 0.5080 BFGS: 53 09:14:55 -161.509145 0.4561 BFGS: 54 09:14:55 -161.546629 0.1882 BFGS: 55 09:14:55 -161.556239 0.2067 BFGS: 56 09:14:55 -161.566077 0.1160 BFGS: 57 09:14:55 -161.571415 0.1453 BFGS: 58 09:14:55 -161.573536 0.1393 BFGS: 59 09:14:55 -161.576018 0.1303 BFGS: 60 09:14:55 -161.577567 0.1152 BFGS: 61 09:14:55 -161.578719 0.1025 BFGS: 62 09:14:55 -161.581408 0.0944 BFGS: 63 09:14:55 -161.584985 0.0864 BFGS: 64 09:14:55 -161.589183 0.0700 BFGS: 65 09:14:55 -161.592523 0.0754 BFGS: 66 09:14:55 -161.594576 0.0847 BFGS: 67 09:14:55 -161.595717 0.0715 BFGS: 68 09:14:55 -161.596882 0.0351 BFGS: 69 09:14:55 -161.597294 0.0182 BFGS: 70 09:14:55 -161.597388 0.0140 BFGS: 71 09:14:55 -161.597446 0.0078 BFGS: 72 09:14:55 -161.597475 0.0081 BFGS: 73 09:14:55 -161.597492 0.0061 BFGS: 74 09:14:55 -161.597499 0.0036 BFGS: 75 09:14:55 -161.597504 0.0029 BFGS: 76 09:14:55 -161.597507 0.0023 BFGS: 77 09:14:55 -161.597508 0.0019 BFGS: 78 09:14:55 -161.597509 0.0014 BFGS: 79 09:14:55 -161.597509 0.0010 BFGS: 80 09:14:55 -161.597509 0.0009 BFGS: 81 09:14:55 -161.597509 0.0010 BFGS: 82 09:14:55 -161.597509 0.0009 BFGS: 83 09:14:55 -161.597509 0.0009 BFGS: 84 09:14:55 -161.597509 0.0009 BFGS: 85 09:14:55 -161.597509 0.0009 BFGS: 86 09:14:55 -161.597509 0.0008 BFGS: 87 09:14:55 -161.597509 0.0008 BFGS: 88 09:14:55 -161.597509 0.0008 BFGS: 89 09:14:55 -161.597509 0.0008 BFGS: 90 09:14:55 -161.597509 0.0009 BFGS: 91 09:14:56 -161.597509 0.0009 BFGS: 92 09:14:56 -161.597509 0.0008 BFGS: 93 09:14:56 -161.597510 0.0005 BFGS: 94 09:14:56 -161.597510 0.0002 BFGS: 95 09:14:56 -161.597510 0.0000 BFGS: 96 09:14:56 -161.597510 0.0000 BFGS: 97 09:14:56 -161.597510 0.0000 BFGS: 98 09:14:56 -161.597510 0.0000 BFGS: 99 09:14:56 -161.597510 0.0000 BFGS: 100 09:14:56 -161.597510 0.0000 BFGS: 101 09:14:56 -161.597510 0.0000 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