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_KimJungLee_2009_FeTiC__MO_110119204723_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 11:44:16 -153.010167 2.418576 BFGS: 1 11:44:16 -153.417143 2.389009 BFGS: 2 11:44:16 -153.925470 2.339987 BFGS: 3 11:44:16 -154.364431 2.285524 BFGS: 4 11:44:16 -154.750445 2.227313 BFGS: 5 11:44:16 -155.096246 2.166625 BFGS: 6 11:44:16 -155.411582 2.104395 BFGS: 7 11:44:16 -155.703800 2.041295 BFGS: 8 11:44:16 -155.978365 1.977792 BFGS: 9 11:44:16 -156.239294 1.914203 BFGS: 10 11:44:16 -156.489507 1.850730 BFGS: 11 11:44:16 -156.731101 1.787491 BFGS: 12 11:44:16 -156.965556 1.724544 BFGS: 13 11:44:16 -157.193891 1.661901 BFGS: 14 11:44:16 -157.416775 1.599540 BFGS: 15 11:44:16 -157.634612 1.537415 BFGS: 16 11:44:17 -157.847602 1.475460 BFGS: 17 11:44:17 -158.055782 1.413597 BFGS: 18 11:44:17 -158.259063 1.351734 BFGS: 19 11:44:17 -158.457254 1.289775 BFGS: 20 11:44:17 -158.650087 1.227620 BFGS: 21 11:44:17 -158.837231 1.165166 BFGS: 22 11:44:17 -159.018313 1.102310 BFGS: 23 11:44:17 -159.192926 1.038952 BFGS: 24 11:44:17 -159.360642 0.974997 BFGS: 25 11:44:17 -159.521024 0.910352 BFGS: 26 11:44:17 -159.673629 0.844932 BFGS: 27 11:44:17 -159.818014 0.778655 BFGS: 28 11:44:17 -159.953739 0.711448 BFGS: 29 11:44:17 -160.080366 0.643242 BFGS: 30 11:44:17 -160.197461 0.573975 BFGS: 31 11:44:17 -160.304588 0.503593 BFGS: 32 11:44:17 -160.401301 0.432045 BFGS: 33 11:44:17 -160.487143 0.359287 BFGS: 34 11:44:17 -160.561636 0.315351 BFGS: 35 11:44:17 -160.624267 0.271437 BFGS: 36 11:44:17 -160.674486 0.223014 BFGS: 37 11:44:17 -160.711696 0.169284 BFGS: 38 11:44:17 -160.735309 0.119350 BFGS: 39 11:44:18 -160.744788 0.100872 BFGS: 40 11:44:18 -160.750783 0.101218 BFGS: 41 11:44:18 -160.761965 0.066376 BFGS: 42 11:44:18 -160.765518 0.047371 BFGS: 43 11:44:18 -160.766679 0.038949 BFGS: 44 11:44:18 -160.767395 0.032102 BFGS: 45 11:44:18 -160.768620 0.025482 BFGS: 46 11:44:18 -160.769552 0.024786 BFGS: 47 11:44:18 -160.770036 0.026837 BFGS: 48 11:44:19 -160.770256 0.030607 BFGS: 49 11:44:19 -160.770457 0.030038 BFGS: 50 11:44:19 -160.770643 0.024877 BFGS: 51 11:44:19 -160.770753 0.018391 BFGS: 52 11:44:19 -160.770800 0.014777 BFGS: 53 11:44:19 -160.770828 0.013498 BFGS: 54 11:44:19 -160.770854 0.013546 BFGS: 55 11:44:19 -160.770879 0.014411 BFGS: 56 11:44:19 -160.770907 0.015426 BFGS: 57 11:44:19 -160.770951 0.016098 BFGS: 58 11:44:19 -160.771021 0.015463 BFGS: 59 11:44:19 -160.771111 0.012380 BFGS: 60 11:44:19 -160.771191 0.009433 BFGS: 61 11:44:19 -160.771244 0.009114 BFGS: 62 11:44:19 -160.771283 0.007129 BFGS: 63 11:44:19 -160.771314 0.004743 BFGS: 64 11:44:19 -160.771333 0.004953 BFGS: 65 11:44:19 -160.771340 0.003695 BFGS: 66 11:44:19 -160.771344 0.002289 BFGS: 67 11:44:19 -160.771347 0.001585 BFGS: 68 11:44:20 -160.771349 0.000672 BFGS: 69 11:44:20 -160.771349 0.000535 BFGS: 70 11:44:20 -160.771349 0.000375 BFGS: 71 11:44:20 -160.771349 0.000213 BFGS: 72 11:44:20 -160.771349 0.000168 BFGS: 73 11:44:20 -160.771349 0.000180 BFGS: 74 11:44:20 -160.771349 0.000126 BFGS: 75 11:44:20 -160.771349 0.000052 BFGS: 76 11:44:20 -160.771349 0.000029 BFGS: 77 11:44:20 -160.771349 0.000021 BFGS: 78 11:44:20 -160.771349 0.000016 BFGS: 79 11:44:21 -160.771349 0.000009 BFGS: 80 11:44:21 -160.771349 0.000005 BFGS: 81 11:44:21 -160.771349 0.000003 BFGS: 82 11:44:21 -160.771349 0.000002 BFGS: 83 11:44:21 -160.771349 0.000001 BFGS: 84 11:44:21 -160.771349 0.000000 BFGS: 85 11:44:21 -160.771349 0.000000 BFGS: 86 11:44:21 -160.771349 0.000000 BFGS: 87 11:44:21 -160.771349 0.000000 BFGS: 88 11:44:21 -160.771349 0.000000 BFGS: 89 11:44:21 -160.771349 0.000000 BFGS: 90 11:44:21 -160.771349 0.000000 BFGS: 91 11:44:21 -160.771349 0.000000 BFGS: 92 11:44:21 -160.771349 0.000000 BFGS: 93 11:44:21 -160.771349 0.000000 BFGS: 94 11:44:22 -160.771349 0.000000 BFGS: 95 11:44:22 -160.771349 0.000000 Minimization converged after 95 steps. Maximum force component: 9.463798412686143e-09 eV/Angstrom Maximum stress component: 1.8342596216327213e-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([[8.41273948316384, -1.9906525961847808e-18, 1.004670326713171e-36], [1.990652596184783e-18, 8.412739483163854, 2.413515819600603e-19], [-9.472304590653626e-37, 1.1707395537687242e-19, 4.154458835300828]]) forces = [[ 7.93674019e-10 -4.29644985e-09 -9.46379841e-09] [-7.93674019e-10 4.29644985e-09 -9.46379841e-09] [-4.29644985e-09 -7.93674019e-10 9.46379841e-09] [ 4.29644985e-09 7.93674019e-10 9.46379841e-09] [ 7.93674019e-10 -4.29644985e-09 -9.46379841e-09] [-7.93674019e-10 4.29644985e-09 -9.46379841e-09] [-4.29644985e-09 -7.93674019e-10 9.46379841e-09] [ 4.29644985e-09 7.93674019e-10 9.46379841e-09] [ 8.56761182e-10 3.68561968e-09 2.39746310e-09] [-8.56761182e-10 -3.68561968e-09 2.39746310e-09] [ 3.68561968e-09 -8.56761182e-10 -2.39746310e-09] [-3.68561968e-09 8.56761182e-10 -2.39746310e-09] [ 8.56761182e-10 3.68561968e-09 2.39746310e-09] [-8.56761182e-10 -3.68561968e-09 2.39746310e-09] [ 3.68561968e-09 -8.56761182e-10 -2.39746310e-09] [-3.68561968e-09 8.56761182e-10 -2.39746310e-09] [ 1.38672838e-09 -3.61711844e-09 -1.24826015e-09] [-1.38672838e-09 3.61711844e-09 -1.24826015e-09] [-3.61711844e-09 -1.38672838e-09 1.24826015e-09] [ 3.61711844e-09 1.38672838e-09 1.24826015e-09] [ 1.38672838e-09 -3.61711844e-09 -1.24826015e-09] [-1.38672838e-09 3.61711844e-09 -1.24826015e-09] [-3.61711844e-09 -1.38672838e-09 1.24826015e-09] [ 3.61711844e-09 1.38672838e-09 1.24826015e-09] [ 2.88964482e-09 -3.33076718e-09 -2.63408994e-09] [-2.88964482e-09 3.33076718e-09 -2.63408994e-09] [-3.33076718e-09 -2.88964482e-09 2.63408994e-09] [ 3.33076718e-09 2.88964482e-09 2.63408994e-09] [ 2.88964482e-09 -3.33076718e-09 -2.63408994e-09] [-2.88964482e-09 3.33076718e-09 -2.63408994e-09] [-3.33076718e-09 -2.88964482e-09 2.63408994e-09] [ 3.33076718e-09 2.88964482e-09 2.63408994e-09]] stress = [ 1.15245535e-10 1.15245535e-10 1.83425962e-10 2.17566999e-30 -7.05340067e-34 2.47483122e-46] energy per atom = -5.024104662214926 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0