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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 09:14:22 -153.010167 2.4186 BFGS: 1 09:14:22 -153.417143 2.3890 BFGS: 2 09:14:22 -153.925470 2.3400 BFGS: 3 09:14:22 -154.364431 2.2855 BFGS: 4 09:14:22 -154.750445 2.2273 BFGS: 5 09:14:22 -155.096246 2.1666 BFGS: 6 09:14:22 -155.411582 2.1044 BFGS: 7 09:14:22 -155.703800 2.0413 BFGS: 8 09:14:22 -155.978365 1.9778 BFGS: 9 09:14:22 -156.239294 1.9142 BFGS: 10 09:14:22 -156.489507 1.8507 BFGS: 11 09:14:22 -156.731101 1.7875 BFGS: 12 09:14:22 -156.965556 1.7245 BFGS: 13 09:14:22 -157.193891 1.6619 BFGS: 14 09:14:22 -157.416774 1.5995 BFGS: 15 09:14:22 -157.634612 1.5374 BFGS: 16 09:14:22 -157.847602 1.4755 BFGS: 17 09:14:22 -158.055782 1.4136 BFGS: 18 09:14:23 -158.259063 1.3517 BFGS: 19 09:14:23 -158.457254 1.2898 BFGS: 20 09:14:23 -158.650087 1.2276 BFGS: 21 09:14:23 -158.837231 1.1652 BFGS: 22 09:14:23 -159.018313 1.1023 BFGS: 23 09:14:23 -159.192926 1.0390 BFGS: 24 09:14:23 -159.360642 0.9750 BFGS: 25 09:14:23 -159.521024 0.9104 BFGS: 26 09:14:23 -159.673629 0.8449 BFGS: 27 09:14:23 -159.818014 0.7787 BFGS: 28 09:14:23 -159.953739 0.7114 BFGS: 29 09:14:23 -160.080366 0.6432 BFGS: 30 09:14:23 -160.197461 0.5740 BFGS: 31 09:14:23 -160.304587 0.5036 BFGS: 32 09:14:23 -160.401301 0.4320 BFGS: 33 09:14:23 -160.487143 0.3593 BFGS: 34 09:14:23 -160.561635 0.3154 BFGS: 35 09:14:23 -160.624267 0.2714 BFGS: 36 09:14:23 -160.674486 0.2230 BFGS: 37 09:14:23 -160.711696 0.1693 BFGS: 38 09:14:23 -160.735309 0.1194 BFGS: 39 09:14:23 -160.744788 0.1009 BFGS: 40 09:14:23 -160.750783 0.1012 BFGS: 41 09:14:23 -160.761965 0.0664 BFGS: 42 09:14:23 -160.765518 0.0474 BFGS: 43 09:14:23 -160.766679 0.0389 BFGS: 44 09:14:23 -160.767395 0.0321 BFGS: 45 09:14:23 -160.768620 0.0255 BFGS: 46 09:14:23 -160.769552 0.0248 BFGS: 47 09:14:23 -160.770036 0.0268 BFGS: 48 09:14:23 -160.770256 0.0306 BFGS: 49 09:14:24 -160.770457 0.0300 BFGS: 50 09:14:24 -160.770643 0.0249 BFGS: 51 09:14:24 -160.770753 0.0184 BFGS: 52 09:14:24 -160.770800 0.0148 BFGS: 53 09:14:24 -160.770828 0.0135 BFGS: 54 09:14:24 -160.770854 0.0135 BFGS: 55 09:14:24 -160.770879 0.0144 BFGS: 56 09:14:24 -160.770907 0.0154 BFGS: 57 09:14:24 -160.770951 0.0161 BFGS: 58 09:14:24 -160.771021 0.0155 BFGS: 59 09:14:24 -160.771111 0.0124 BFGS: 60 09:14:24 -160.771191 0.0094 BFGS: 61 09:14:24 -160.771244 0.0091 BFGS: 62 09:14:24 -160.771283 0.0071 BFGS: 63 09:14:24 -160.771314 0.0047 BFGS: 64 09:14:24 -160.771333 0.0050 BFGS: 65 09:14:24 -160.771340 0.0037 BFGS: 66 09:14:24 -160.771344 0.0023 BFGS: 67 09:14:24 -160.771347 0.0016 BFGS: 68 09:14:24 -160.771349 0.0007 BFGS: 69 09:14:24 -160.771349 0.0005 BFGS: 70 09:14:24 -160.771349 0.0004 BFGS: 71 09:14:24 -160.771349 0.0002 BFGS: 72 09:14:24 -160.771349 0.0002 BFGS: 73 09:14:25 -160.771349 0.0002 BFGS: 74 09:14:25 -160.771349 0.0001 BFGS: 75 09:14:25 -160.771349 0.0001 BFGS: 76 09:14:25 -160.771349 0.0000 BFGS: 77 09:14:25 -160.771349 0.0000 BFGS: 78 09:14:25 -160.771349 0.0000 BFGS: 79 09:14:25 -160.771349 0.0000 BFGS: 80 09:14:25 -160.771349 0.0000 BFGS: 81 09:14:25 -160.771349 0.0000 BFGS: 82 09:14:25 -160.771349 0.0000 BFGS: 83 09:14:25 -160.771349 0.0000 BFGS: 84 09:14:25 -160.771349 0.0000 BFGS: 85 09:14:25 -160.771349 0.0000 BFGS: 86 09:14:25 -160.771349 0.0000 BFGS: 87 09:14:25 -160.771349 0.0000 BFGS: 88 09:14:25 -160.771349 0.0000 BFGS: 89 09:14:26 -160.771349 0.0000 BFGS: 90 09:14:26 -160.771349 0.0000 BFGS: 91 09:14:26 -160.771349 0.0000 BFGS: 92 09:14:26 -160.771349 0.0000 BFGS: 93 09:14:26 -160.771349 0.0000 BFGS: 94 09:14:26 -160.771349 0.0000 BFGS: 95 09:14:26 -160.771349 0.0000 Minimization converged after 95 steps. Maximum force component: 9.46381884165716e-09 eV/Angstrom Maximum stress component: 1.834291300558139e-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 = [[0.29231966 0.54491171 0.73778339] [0.70768034 0.45508829 0.73778339] [0.54491171 0.70768034 0.26221661] [0.45508829 0.29231966 0.26221661] [0.79231966 0.04491171 0.23778339] [0.20768034 0.95508829 0.23778339] [0.04491171 0.20768034 0.76221661] [0.95508829 0.79231966 0.76221661] [0.4706143 0.36395228 0.77245062] [0.5293857 0.63604772 0.77245062] [0.36395228 0.5293857 0.22754938] [0.63604772 0.4706143 0.22754938] [0.9706143 0.86395228 0.27245062] [0.0293857 0.13604772 0.27245062] [0.86395228 0.0293857 0.72754938] [0.13604772 0.9706143 0.72754938] [0.77984791 0.67031216 0.51066779] [0.22015209 0.32968784 0.51066779] [0.67031216 0.22015209 0.48933221] [0.32968784 0.77984791 0.48933221] [0.27984791 0.17031216 0.01066779] [0.72015209 0.82968784 0.01066779] [0.17031216 0.72015209 0.98933221] [0.82968784 0.27984791 0.98933221] [0.10954408 0.41644965 0.99619386] [0.89045592 0.58355035 0.99619386] [0.41644965 0.89045592 0.00380614] [0.58355035 0.10954408 0.00380614] [0.60954408 0.91644965 0.49619386] [0.39045592 0.08355035 0.49619386] [0.91644965 0.39045592 0.50380614] [0.08355035 0.60954408 0.50380614]] cellpar = Cell([[8.41273948316387, -1.3648748085411559e-18, 8.288348235466985e-36], [1.3648748085411553e-18, 8.412739483163875, -7.582065253143396e-19], [-4.29226036472055e-36, -3.592909398144739e-19, 4.154458835300803]]) forces = [[ 7.93686460e-10 -4.29646911e-09 -9.46381884e-09] [-7.93686460e-10 4.29646911e-09 -9.46381884e-09] [-4.29646911e-09 -7.93686460e-10 9.46381884e-09] [ 4.29646911e-09 7.93686460e-10 9.46381884e-09] [ 7.93686460e-10 -4.29646911e-09 -9.46381884e-09] [-7.93686460e-10 4.29646911e-09 -9.46381884e-09] [-4.29646911e-09 -7.93686460e-10 9.46381884e-09] [ 4.29646911e-09 7.93686460e-10 9.46381884e-09] [ 8.56779359e-10 3.68566968e-09 2.39746650e-09] [-8.56779359e-10 -3.68566968e-09 2.39746650e-09] [ 3.68566968e-09 -8.56779359e-10 -2.39746650e-09] [-3.68566968e-09 8.56779359e-10 -2.39746650e-09] [ 8.56779359e-10 3.68566968e-09 2.39746650e-09] [-8.56779359e-10 -3.68566968e-09 2.39746650e-09] [ 3.68566968e-09 -8.56779359e-10 -2.39746650e-09] [-3.68566968e-09 8.56779359e-10 -2.39746650e-09] [ 1.38672941e-09 -3.61713012e-09 -1.24827344e-09] [-1.38672941e-09 3.61713012e-09 -1.24827344e-09] [-3.61713012e-09 -1.38672941e-09 1.24827344e-09] [ 3.61713012e-09 1.38672941e-09 1.24827344e-09] [ 1.38672941e-09 -3.61713012e-09 -1.24827344e-09] [-1.38672941e-09 3.61713012e-09 -1.24827344e-09] [-3.61713012e-09 -1.38672941e-09 1.24827344e-09] [ 3.61713012e-09 1.38672941e-09 1.24827344e-09] [ 2.88963756e-09 -3.33076265e-09 -2.63409321e-09] [-2.88963756e-09 3.33076265e-09 -2.63409321e-09] [-3.33076265e-09 -2.88963756e-09 2.63409321e-09] [ 3.33076265e-09 2.88963756e-09 2.63409321e-09] [ 2.88963756e-09 -3.33076265e-09 -2.63409321e-09] [-2.88963756e-09 3.33076265e-09 -2.63409321e-09] [-3.33076265e-09 -2.88963756e-09 2.63409321e-09] [ 3.33076265e-09 2.88963756e-09 2.63409321e-09]] stress = [ 1.15249832e-10 1.15249832e-10 1.83429130e-10 -2.57792391e-27 7.28559901e-47 -1.26077985e-46] energy per atom = -5.0241046622149055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0