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 15:50:28 -153.893227 2.161884 BFGS: 1 15:50:29 -154.481530 1.916227 BFGS: 2 15:50:29 -155.316333 2.390539 BFGS: 3 15:50:29 -155.766424 2.308537 BFGS: 4 15:50:29 -156.144161 2.225861 BFGS: 5 15:50:29 -156.475074 2.144419 BFGS: 6 15:50:29 -156.777012 2.065369 BFGS: 7 15:50:29 -157.061826 1.989170 BFGS: 8 15:50:29 -157.326780 1.804523 BFGS: 9 15:50:29 -157.560640 1.543443 BFGS: 10 15:50:29 -157.780146 1.274342 BFGS: 11 15:50:29 -157.977960 1.164067 BFGS: 12 15:50:29 -158.173016 1.101022 BFGS: 13 15:50:29 -158.340648 1.002426 BFGS: 14 15:50:29 -158.512587 0.921930 BFGS: 15 15:50:29 -158.677694 0.861947 BFGS: 16 15:50:29 -158.835366 0.808610 BFGS: 17 15:50:29 -158.985304 0.759084 BFGS: 18 15:50:29 -159.127557 0.711464 BFGS: 19 15:50:29 -159.262019 0.664322 BFGS: 20 15:50:29 -159.381123 0.631275 BFGS: 21 15:50:29 -159.473670 0.559735 BFGS: 22 15:50:29 -159.565910 0.473876 BFGS: 23 15:50:30 -159.638212 0.405604 BFGS: 24 15:50:30 -159.688983 0.313277 BFGS: 25 15:50:30 -159.720177 0.202827 BFGS: 26 15:50:30 -159.735500 0.177634 BFGS: 27 15:50:30 -159.742029 0.230995 BFGS: 28 15:50:30 -159.772969 0.359362 BFGS: 29 15:50:30 -159.787050 0.582192 BFGS: 30 15:50:30 -159.814397 0.960054 BFGS: 31 15:50:30 -159.840378 0.989855 BFGS: 32 15:50:30 -159.887766 1.018596 BFGS: 33 15:50:30 -160.040009 0.636392 BFGS: 34 15:50:30 -160.137710 0.527971 BFGS: 35 15:50:30 -160.200464 0.492517 BFGS: 36 15:50:30 -160.257097 0.592068 BFGS: 37 15:50:30 -160.320813 0.754939 BFGS: 38 15:50:30 -160.389151 0.895465 BFGS: 39 15:50:30 -160.463423 0.983907 BFGS: 40 15:50:30 -160.516521 1.076448 BFGS: 41 15:50:30 -160.675463 1.005098 BFGS: 42 15:50:30 -160.787041 0.891559 BFGS: 43 15:50:30 -160.848531 0.773672 BFGS: 44 15:50:30 -160.977660 0.542610 BFGS: 45 15:50:30 -161.035357 0.619161 BFGS: 46 15:50:30 -161.079039 0.521267 BFGS: 47 15:50:30 -161.140822 0.503346 BFGS: 48 15:50:30 -161.202855 0.373393 BFGS: 49 15:50:30 -161.263944 0.351194 BFGS: 50 15:50:30 -161.330043 0.322816 BFGS: 51 15:50:30 -161.384366 0.419233 BFGS: 52 15:50:30 -161.445484 0.508016 BFGS: 53 15:50:30 -161.509145 0.456071 BFGS: 54 15:50:30 -161.546629 0.188245 BFGS: 55 15:50:30 -161.556239 0.206706 BFGS: 56 15:50:30 -161.566077 0.115983 BFGS: 57 15:50:30 -161.571415 0.145320 BFGS: 58 15:50:30 -161.573536 0.139292 BFGS: 59 15:50:30 -161.576018 0.130321 BFGS: 60 15:50:30 -161.577567 0.115180 BFGS: 61 15:50:30 -161.578719 0.102524 BFGS: 62 15:50:30 -161.581408 0.094428 BFGS: 63 15:50:30 -161.584985 0.086394 BFGS: 64 15:50:30 -161.589183 0.070018 BFGS: 65 15:50:30 -161.592523 0.075391 BFGS: 66 15:50:31 -161.594576 0.084743 BFGS: 67 15:50:31 -161.595717 0.071499 BFGS: 68 15:50:31 -161.596882 0.035143 BFGS: 69 15:50:31 -161.597294 0.018187 BFGS: 70 15:50:31 -161.597388 0.014016 BFGS: 71 15:50:31 -161.597446 0.007790 BFGS: 72 15:50:31 -161.597475 0.008092 BFGS: 73 15:50:31 -161.597492 0.006139 BFGS: 74 15:50:31 -161.597499 0.003550 BFGS: 75 15:50:31 -161.597504 0.002919 BFGS: 76 15:50:31 -161.597507 0.002252 BFGS: 77 15:50:31 -161.597508 0.001905 BFGS: 78 15:50:31 -161.597509 0.001351 BFGS: 79 15:50:31 -161.597509 0.000993 BFGS: 80 15:50:31 -161.597509 0.000891 BFGS: 81 15:50:31 -161.597509 0.000956 BFGS: 82 15:50:31 -161.597509 0.000944 BFGS: 83 15:50:31 -161.597509 0.000872 BFGS: 84 15:50:31 -161.597509 0.000871 BFGS: 85 15:50:31 -161.597509 0.000861 BFGS: 86 15:50:31 -161.597509 0.000836 BFGS: 87 15:50:31 -161.597509 0.000824 BFGS: 88 15:50:31 -161.597509 0.000837 BFGS: 89 15:50:31 -161.597509 0.000841 BFGS: 90 15:50:31 -161.597509 0.000853 BFGS: 91 15:50:31 -161.597509 0.000890 BFGS: 92 15:50:31 -161.597509 0.000841 BFGS: 93 15:50:31 -161.597510 0.000511 BFGS: 94 15:50:31 -161.597510 0.000152 BFGS: 95 15:50:31 -161.597510 0.000022 BFGS: 96 15:50:32 -161.597510 0.000002 BFGS: 97 15:50:32 -161.597510 0.000000 BFGS: 98 15:50:32 -161.597510 0.000000 BFGS: 99 15:50:32 -161.597510 0.000000 BFGS: 100 15:50:32 -161.597510 0.000000 BFGS: 101 15:50:32 -161.597510 0.000000 Minimization converged after 101 steps. Maximum force component: 5.474942743957659e-09 eV/Angstrom Maximum stress component: 2.4337555884238174e-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([[8.48971087622466, -1.0963028990678261e-17, 1.8924796386776771e-35], [1.0963028990678236e-17, 8.489710876224647, -3.512955172097446e-19], [7.98591253164038e-36, -1.7349744411291558e-19, 4.121696996569682]]) forces = [[ 5.47494274e-09 -4.77119656e-10 -2.64077761e-09] [-5.47494274e-09 4.77119656e-10 -2.64077761e-09] [-4.77119656e-10 -5.47494274e-09 2.64077761e-09] [ 4.77119656e-10 5.47494274e-09 2.64077761e-09] [ 5.47494274e-09 -4.77119656e-10 -2.64077761e-09] [-5.47494274e-09 4.77119656e-10 -2.64077761e-09] [-4.77119656e-10 -5.47494274e-09 2.64077761e-09] [ 4.77119656e-10 5.47494274e-09 2.64077761e-09] [ 6.98585474e-10 1.02462740e-09 -1.95867409e-09] [-6.98585474e-10 -1.02462740e-09 -1.95867409e-09] [ 1.02462740e-09 -6.98585474e-10 1.95867409e-09] [-1.02462740e-09 6.98585474e-10 1.95867409e-09] [ 6.98585474e-10 1.02462740e-09 -1.95867409e-09] [-6.98585474e-10 -1.02462740e-09 -1.95867409e-09] [ 1.02462740e-09 -6.98585474e-10 1.95867409e-09] [-1.02462740e-09 6.98585474e-10 1.95867409e-09] [-8.32789759e-10 -5.78439974e-11 -1.28897872e-09] [ 8.32789759e-10 5.78439974e-11 -1.28897872e-09] [-5.78439974e-11 8.32789759e-10 1.28897872e-09] [ 5.78439974e-11 -8.32789759e-10 1.28897872e-09] [-8.32789759e-10 -5.78439974e-11 -1.28897872e-09] [ 8.32789759e-10 5.78439974e-11 -1.28897872e-09] [-5.78439974e-11 8.32789759e-10 1.28897872e-09] [ 5.78439974e-11 -8.32789759e-10 1.28897872e-09] [-1.52598300e-09 4.05861394e-10 -1.51347112e-09] [ 1.52598300e-09 -4.05861394e-10 -1.51347112e-09] [ 4.05861394e-10 1.52598300e-09 1.51347112e-09] [-4.05861394e-10 -1.52598300e-09 1.51347112e-09] [-1.52598300e-09 4.05861394e-10 -1.51347112e-09] [ 1.52598300e-09 -4.05861394e-10 -1.51347112e-09] [ 4.05861394e-10 1.52598300e-09 1.51347112e-09] [-4.05861394e-10 -1.52598300e-09 1.51347112e-09]] stress = [ 9.82618331e-11 9.82618331e-11 2.43375559e-10 -9.36916991e-29 -4.50880515e-32 -1.61603294e-44] 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