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_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 09:15:00 -128.244034 3.2134 BFGS: 1 09:15:00 -130.670970 2.8823 BFGS: 2 09:15:00 -133.081073 2.9443 BFGS: 3 09:15:00 -135.147836 2.8809 BFGS: 4 09:15:00 -136.477293 2.8243 BFGS: 5 09:15:00 -137.457397 2.7642 BFGS: 6 09:15:00 -138.247099 2.6988 BFGS: 7 09:15:00 -138.903572 2.6272 BFGS: 8 09:15:00 -139.456632 2.5415 BFGS: 9 09:15:00 -139.943308 2.4552 BFGS: 10 09:15:00 -140.457110 2.3615 BFGS: 11 09:15:00 -141.297991 2.7559 BFGS: 12 09:15:00 -143.649322 4.8715 BFGS: 13 09:15:00 -145.391298 2.3986 BFGS: 14 09:15:00 -146.217155 2.4206 BFGS: 15 09:15:00 -146.985618 2.3474 BFGS: 16 09:15:00 -147.538210 2.1809 BFGS: 17 09:15:00 -147.909579 2.0216 BFGS: 18 09:15:00 -148.211504 1.9032 BFGS: 19 09:15:00 -148.486495 1.8122 BFGS: 20 09:15:00 -148.744820 1.7363 BFGS: 21 09:15:00 -148.989360 1.6689 BFGS: 22 09:15:00 -149.221473 1.6065 BFGS: 23 09:15:00 -149.442814 1.5472 BFGS: 24 09:15:01 -149.655790 1.4897 BFGS: 25 09:15:01 -149.863107 1.4326 BFGS: 26 09:15:01 -150.068408 1.3743 BFGS: 27 09:15:01 -150.277581 1.3134 BFGS: 28 09:15:01 -150.534455 1.2465 BFGS: 29 09:15:01 -151.215006 1.7441 BFGS: 30 09:15:01 -151.819768 1.1728 BFGS: 31 09:15:01 -152.052514 1.0171 BFGS: 32 09:15:01 -152.243188 0.8916 BFGS: 33 09:15:01 -152.416834 1.0884 BFGS: 34 09:15:01 -152.754238 1.7377 BFGS: 35 09:15:01 -153.511840 1.9826 BFGS: 36 09:15:01 -154.221922 1.5298 BFGS: 37 09:15:01 -154.621538 1.2354 BFGS: 38 09:15:01 -154.769477 1.1499 BFGS: 39 09:15:01 -154.829230 0.9265 BFGS: 40 09:15:01 -154.869223 0.8298 BFGS: 41 09:15:01 -154.895259 0.7402 BFGS: 42 09:15:01 -154.918696 0.6799 BFGS: 43 09:15:01 -154.931804 0.6167 BFGS: 44 09:15:01 -154.938043 0.6593 BFGS: 45 09:15:01 -154.944530 0.7278 BFGS: 46 09:15:01 -154.950174 0.7569 BFGS: 47 09:15:01 -154.958630 0.7517 BFGS: 48 09:15:01 -154.966679 0.7008 BFGS: 49 09:15:01 -154.973344 0.6283 BFGS: 50 09:15:01 -154.976754 0.5823 BFGS: 51 09:15:01 -154.979425 0.5558 BFGS: 52 09:15:01 -154.982504 0.5361 BFGS: 53 09:15:01 -154.984758 0.5313 BFGS: 54 09:15:01 -154.986239 0.5347 BFGS: 55 09:15:01 -154.987504 0.5370 BFGS: 56 09:15:01 -154.989238 0.5351 BFGS: 57 09:15:01 -154.991957 0.5265 BFGS: 58 09:15:01 -154.995565 0.5129 BFGS: 59 09:15:01 -154.998830 0.5038 BFGS: 60 09:15:01 -155.000903 0.5058 BFGS: 61 09:15:01 -155.002261 0.5171 BFGS: 62 09:15:01 -155.003580 0.5364 BFGS: 63 09:15:01 -155.005065 0.5615 BFGS: 64 09:15:01 -155.006479 0.5814 BFGS: 65 09:15:01 -155.007590 0.5859 BFGS: 66 09:15:01 -155.008478 0.5775 BFGS: 67 09:15:01 -155.009365 0.5621 BFGS: 68 09:15:01 -155.010468 0.5423 BFGS: 69 09:15:01 -155.011898 0.5202 BFGS: 70 09:15:01 -155.013538 0.5016 BFGS: 71 09:15:01 -155.015134 0.4922 BFGS: 72 09:15:01 -155.016401 0.4932 BFGS: 73 09:15:01 -155.017120 0.4988 BFGS: 74 09:15:01 -155.017405 0.5015 BFGS: 75 09:15:01 -155.017513 0.5007 BFGS: 76 09:15:01 -155.017565 0.4990 BFGS: 77 09:15:01 -155.017588 0.4975 BFGS: 78 09:15:01 -155.017598 0.4964 BFGS: 79 09:15:01 -155.017602 0.4956 BFGS: 80 09:15:01 -155.017603 0.4952 BFGS: 81 09:15:01 -155.017604 0.4947 BFGS: 82 09:15:01 -155.017604 0.4947 BFGS: 83 09:15:01 -155.017604 0.4943 BFGS: 84 09:15:01 -155.017605 0.4940 BFGS: 85 09:15:01 -155.017608 0.4933 BFGS: 86 09:15:01 -155.017614 0.4923 BFGS: 87 09:15:01 -155.017630 0.4906 BFGS: 88 09:15:01 -155.017672 0.4879 BFGS: 89 09:15:01 -155.017782 0.4834 BFGS: 90 09:15:01 -155.018069 0.4762 BFGS: 91 09:15:01 -155.018817 0.4649 BFGS: 92 09:15:01 -155.020740 0.4830 BFGS: 93 09:15:01 -155.025567 0.5227 BFGS: 94 09:15:01 -155.036861 0.5620 BFGS: 95 09:15:01 -155.059043 0.5578 BFGS: 96 09:15:01 -155.083596 0.4698 BFGS: 97 09:15:01 -155.108408 0.2907 BFGS: 98 09:15:01 -155.122772 0.0776 BFGS: 99 09:15:01 -155.123602 0.0156 BFGS: 100 09:15:01 -155.123669 0.0015 BFGS: 101 09:15:01 -155.123669 0.0004 BFGS: 102 09:15:01 -155.123670 0.0001 BFGS: 103 09:15:01 -155.123670 0.0000 BFGS: 104 09:15:01 -155.123670 0.0000 BFGS: 105 09:15:01 -155.123670 0.0000 BFGS: 106 09:15:01 -155.123670 0.0000 BFGS: 107 09:15:01 -155.123670 0.0000 BFGS: 108 09:15:01 -155.123670 0.0000 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