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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 11:44:22 -128.244034 3.213416 BFGS: 1 11:44:22 -130.670970 2.882333 BFGS: 2 11:44:22 -133.081073 2.944310 BFGS: 3 11:44:22 -135.147836 2.880855 BFGS: 4 11:44:22 -136.477293 2.824345 BFGS: 5 11:44:22 -137.457397 2.764242 BFGS: 6 11:44:22 -138.247099 2.698802 BFGS: 7 11:44:22 -138.903572 2.627180 BFGS: 8 11:44:23 -139.456632 2.541486 BFGS: 9 11:44:23 -139.943308 2.455171 BFGS: 10 11:44:23 -140.457110 2.361487 BFGS: 11 11:44:23 -141.297991 2.755891 BFGS: 12 11:44:23 -143.649322 4.871459 BFGS: 13 11:44:23 -145.391298 2.398557 BFGS: 14 11:44:23 -146.217155 2.420562 BFGS: 15 11:44:23 -146.985618 2.347383 BFGS: 16 11:44:23 -147.538210 2.180897 BFGS: 17 11:44:23 -147.909579 2.021592 BFGS: 18 11:44:23 -148.211504 1.903208 BFGS: 19 11:44:23 -148.486495 1.812172 BFGS: 20 11:44:23 -148.744820 1.736325 BFGS: 21 11:44:23 -148.989360 1.668944 BFGS: 22 11:44:24 -149.221473 1.606504 BFGS: 23 11:44:24 -149.442814 1.547230 BFGS: 24 11:44:24 -149.655790 1.489714 BFGS: 25 11:44:24 -149.863107 1.432562 BFGS: 26 11:44:24 -150.068408 1.374263 BFGS: 27 11:44:24 -150.277581 1.313355 BFGS: 28 11:44:24 -150.534455 1.246469 BFGS: 29 11:44:24 -151.215006 1.744124 BFGS: 30 11:44:24 -151.819768 1.172842 BFGS: 31 11:44:24 -152.052514 1.017067 BFGS: 32 11:44:24 -152.243188 0.891649 BFGS: 33 11:44:24 -152.416834 1.088441 BFGS: 34 11:44:24 -152.754238 1.737716 BFGS: 35 11:44:24 -153.511840 1.982644 BFGS: 36 11:44:24 -154.221922 1.529776 BFGS: 37 11:44:24 -154.621538 1.235435 BFGS: 38 11:44:24 -154.769477 1.149929 BFGS: 39 11:44:24 -154.829230 0.926533 BFGS: 40 11:44:24 -154.869223 0.829771 BFGS: 41 11:44:24 -154.895259 0.740171 BFGS: 42 11:44:24 -154.918696 0.679927 BFGS: 43 11:44:24 -154.931804 0.616726 BFGS: 44 11:44:24 -154.938043 0.659347 BFGS: 45 11:44:24 -154.944530 0.727785 BFGS: 46 11:44:25 -154.950174 0.756874 BFGS: 47 11:44:25 -154.958630 0.751652 BFGS: 48 11:44:25 -154.966679 0.700773 BFGS: 49 11:44:25 -154.973344 0.628282 BFGS: 50 11:44:25 -154.976754 0.582288 BFGS: 51 11:44:25 -154.979425 0.555832 BFGS: 52 11:44:25 -154.982504 0.536110 BFGS: 53 11:44:25 -154.984758 0.531347 BFGS: 54 11:44:25 -154.986239 0.534743 BFGS: 55 11:44:25 -154.987504 0.537048 BFGS: 56 11:44:25 -154.989238 0.535145 BFGS: 57 11:44:25 -154.991957 0.526533 BFGS: 58 11:44:25 -154.995565 0.512876 BFGS: 59 11:44:25 -154.998830 0.503787 BFGS: 60 11:44:25 -155.000903 0.505773 BFGS: 61 11:44:25 -155.002261 0.517093 BFGS: 62 11:44:25 -155.003580 0.536430 BFGS: 63 11:44:25 -155.005065 0.561462 BFGS: 64 11:44:25 -155.006479 0.581367 BFGS: 65 11:44:25 -155.007590 0.585856 BFGS: 66 11:44:25 -155.008478 0.577457 BFGS: 67 11:44:25 -155.009365 0.562144 BFGS: 68 11:44:25 -155.010468 0.542291 BFGS: 69 11:44:25 -155.011898 0.520209 BFGS: 70 11:44:25 -155.013538 0.501567 BFGS: 71 11:44:25 -155.015134 0.492164 BFGS: 72 11:44:25 -155.016401 0.493186 BFGS: 73 11:44:25 -155.017120 0.498829 BFGS: 74 11:44:26 -155.017405 0.501450 BFGS: 75 11:44:26 -155.017513 0.500656 BFGS: 76 11:44:26 -155.017565 0.498980 BFGS: 77 11:44:26 -155.017588 0.497460 BFGS: 78 11:44:26 -155.017598 0.496381 BFGS: 79 11:44:26 -155.017602 0.495596 BFGS: 80 11:44:26 -155.017603 0.495157 BFGS: 81 11:44:26 -155.017604 0.494728 BFGS: 82 11:44:26 -155.017604 0.494669 BFGS: 83 11:44:26 -155.017604 0.494270 BFGS: 84 11:44:26 -155.017605 0.493981 BFGS: 85 11:44:26 -155.017608 0.493294 BFGS: 86 11:44:26 -155.017614 0.492306 BFGS: 87 11:44:26 -155.017630 0.490597 BFGS: 88 11:44:26 -155.017672 0.487860 BFGS: 89 11:44:26 -155.017782 0.483386 BFGS: 90 11:44:26 -155.018069 0.476217 BFGS: 91 11:44:26 -155.018817 0.464903 BFGS: 92 11:44:26 -155.020740 0.482997 BFGS: 93 11:44:26 -155.025567 0.522663 BFGS: 94 11:44:26 -155.036861 0.562014 BFGS: 95 11:44:26 -155.059043 0.557819 BFGS: 96 11:44:26 -155.083596 0.469778 BFGS: 97 11:44:26 -155.108408 0.290712 BFGS: 98 11:44:26 -155.122772 0.077630 BFGS: 99 11:44:26 -155.123602 0.015611 BFGS: 100 11:44:26 -155.123669 0.001533 BFGS: 101 11:44:26 -155.123669 0.000354 BFGS: 102 11:44:26 -155.123670 0.000101 BFGS: 103 11:44:27 -155.123670 0.000020 BFGS: 104 11:44:27 -155.123670 0.000004 BFGS: 105 11:44:27 -155.123670 0.000001 BFGS: 106 11:44:27 -155.123670 0.000000 BFGS: 107 11:44:27 -155.123670 0.000000 BFGS: 108 11:44:27 -155.123670 0.000000 Minimization converged after 108 steps. Maximum force component: 7.982583642707215e-09 eV/Angstrom Maximum stress component: 8.549649801335955e-11 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 = [[0.30569576 0.51440817 0.66522059] [0.69430424 0.48559183 0.66522059] [0.51440817 0.69430424 0.33477941] [0.48559183 0.30569576 0.33477941] [0.80569576 0.01440817 0.16522059] [0.19430424 0.98559183 0.16522059] [0.01440817 0.19430424 0.83477941] [0.98559183 0.80569576 0.83477941] [0.47731849 0.36996645 0.77717214] [0.52268151 0.63003355 0.77717214] [0.36996645 0.52268151 0.22282786] [0.63003355 0.47731849 0.22282786] [0.97731849 0.86996645 0.27717214] [0.02268151 0.13003355 0.27717214] [0.86996645 0.02268151 0.72282786] [0.13003355 0.97731849 0.72282786] [0.74207361 0.69298843 0.45660142] [0.25792639 0.30701157 0.45660142] [0.69298843 0.25792639 0.54339858] [0.30701157 0.74207361 0.54339858] [0.24207361 0.19298843 0.95660142] [0.75792639 0.80701157 0.95660142] [0.19298843 0.75792639 0.04339858] [0.80701157 0.24207361 0.04339858] [0.13947546 0.46395469 0.97096122] [0.86052454 0.53604531 0.97096122] [0.46395469 0.86052454 0.02903878] [0.53604531 0.13947546 0.02903878] [0.63947546 0.96395469 0.47096122] [0.36052454 0.03604531 0.47096122] [0.96395469 0.36052454 0.52903878] [0.03604531 0.63947546 0.52903878]] cellpar = Cell([[8.395271060683461, 3.854548773541884e-11, -2.9803416969040044e-30], [-3.854548773541888e-11, 8.395271060683468, 7.351197467624993e-19], [-3.3466636718165855e-32, 3.4461321934058924e-19, 4.331183872743623]]) forces = [[-2.18615651e-09 -3.34270987e-09 4.48086368e-09] [ 2.18615651e-09 3.34270987e-09 4.48086368e-09] [-3.34270987e-09 2.18615651e-09 -4.48086368e-09] [ 3.34270987e-09 -2.18615651e-09 -4.48086368e-09] [-2.18615651e-09 -3.34270987e-09 4.48086368e-09] [ 2.18615651e-09 3.34270987e-09 4.48086368e-09] [-3.34270987e-09 2.18615651e-09 -4.48086368e-09] [ 3.34270987e-09 -2.18615651e-09 -4.48086368e-09] [-3.85204579e-09 7.98258364e-09 3.40179642e-09] [ 3.85204579e-09 -7.98258364e-09 3.40179642e-09] [ 7.98258364e-09 3.85204579e-09 -3.40179642e-09] [-7.98258364e-09 -3.85204579e-09 -3.40179642e-09] [-3.85204579e-09 7.98258364e-09 3.40179642e-09] [ 3.85204579e-09 -7.98258364e-09 3.40179642e-09] [ 7.98258364e-09 3.85204579e-09 -3.40179642e-09] [-7.98258364e-09 -3.85204579e-09 -3.40179642e-09] [-6.49766661e-10 1.75365210e-09 2.26341501e-09] [ 6.49766661e-10 -1.75365210e-09 2.26341501e-09] [ 1.75365210e-09 6.49766661e-10 -2.26341501e-09] [-1.75365210e-09 -6.49766661e-10 -2.26341501e-09] [-6.49766661e-10 1.75365210e-09 2.26341501e-09] [ 6.49766661e-10 -1.75365210e-09 2.26341501e-09] [ 1.75365210e-09 6.49766661e-10 -2.26341501e-09] [-1.75365210e-09 -6.49766661e-10 -2.26341501e-09] [ 1.76107760e-09 3.27839121e-09 -1.57721106e-09] [-1.76107760e-09 -3.27839121e-09 -1.57721106e-09] [ 3.27839121e-09 -1.76107760e-09 1.57721106e-09] [-3.27839121e-09 1.76107760e-09 1.57721106e-09] [ 1.76107760e-09 3.27839121e-09 -1.57721106e-09] [-1.76107760e-09 -3.27839121e-09 -1.57721106e-09] [ 3.27839121e-09 -1.76107760e-09 1.57721106e-09] [-3.27839121e-09 1.76107760e-09 1.57721106e-09]] stress = [ 8.54964980e-11 8.54964980e-11 -5.09503783e-11 -5.13238550e-30 7.65407525e-43 8.95407757e-32] energy per atom = -4.847614671963285 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0