element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 13:49:34 22.696587 277.826131 BFGS: 1 13:49:34 -5.381554 46.548677 BFGS: 2 13:49:34 -16.349157 41.928313 BFGS: 3 13:49:34 -20.237304 40.181284 BFGS: 4 13:49:34 -23.912950 36.928583 BFGS: 5 13:49:34 -27.008932 33.533382 BFGS: 6 13:49:34 -29.625326 30.336770 BFGS: 7 13:49:34 -31.857697 27.418718 BFGS: 8 13:49:34 -33.783243 24.777582 BFGS: 9 13:49:34 -35.461717 22.388382 BFGS: 10 13:49:34 -36.938608 20.222129 BFGS: 11 13:49:34 -38.248383 18.251889 BFGS: 12 13:49:34 -39.417260 16.454254 BFGS: 13 13:49:34 -40.465404 14.809323 BFGS: 14 13:49:34 -41.408606 13.300343 BFGS: 15 13:49:34 -42.259508 11.913411 BFGS: 16 13:49:34 -43.028469 10.637453 BFGS: 17 13:49:34 -43.724107 9.464583 BFGS: 18 13:49:34 -44.353547 8.390817 BFGS: 19 13:49:34 -44.922456 7.410910 BFGS: 20 13:49:34 -45.435299 6.514328 BFGS: 21 13:49:34 -45.895632 5.692096 BFGS: 22 13:49:34 -46.306507 4.936918 BFGS: 23 13:49:34 -46.670679 4.242782 BFGS: 24 13:49:34 -46.990695 3.604644 BFGS: 25 13:49:34 -47.268958 3.018167 BFGS: 26 13:49:34 -47.505420 2.484966 BFGS: 27 13:49:34 -47.699334 2.010677 BFGS: 28 13:49:34 -47.855797 1.589158 BFGS: 29 13:49:34 -47.979914 1.422579 BFGS: 30 13:49:34 -48.071105 1.306447 BFGS: 31 13:49:34 -48.136832 1.199278 BFGS: 32 13:49:34 -48.187988 1.100481 BFGS: 33 13:49:34 -48.231836 1.009196 BFGS: 34 13:49:34 -48.272768 1.073822 BFGS: 35 13:49:34 -48.313155 1.151254 BFGS: 36 13:49:34 -48.354132 1.204276 BFGS: 37 13:49:34 -48.396164 1.236662 BFGS: 38 13:49:34 -48.439359 1.251029 BFGS: 39 13:49:34 -48.483637 1.249143 BFGS: 40 13:49:34 -48.528800 1.232175 BFGS: 41 13:49:34 -48.574573 1.200895 BFGS: 42 13:49:34 -48.620614 1.155820 BFGS: 43 13:49:34 -48.666524 1.097322 BFGS: 44 13:49:34 -48.711850 1.165481 BFGS: 45 13:49:34 -48.756095 1.300094 BFGS: 46 13:49:34 -48.798732 1.436736 BFGS: 47 13:49:34 -48.839219 1.574310 BFGS: 48 13:49:34 -48.877027 1.711209 BFGS: 49 13:49:34 -48.911671 1.845252 BFGS: 50 13:49:34 -48.942742 1.973597 BFGS: 51 13:49:34 -48.969960 2.092641 BFGS: 52 13:49:34 -48.993216 2.197896 BFGS: 53 13:49:34 -49.012642 2.283933 BFGS: 54 13:49:34 -49.028672 2.344575 BFGS: 55 13:49:34 -49.042092 2.373935 BFGS: 56 13:49:34 -49.053965 2.369226 BFGS: 57 13:49:34 -49.065366 2.334999 BFGS: 58 13:49:34 -49.077015 2.284279 BFGS: 59 13:49:34 -49.089190 2.233137 BFGS: 60 13:49:34 -49.101874 2.193582 BFGS: 61 13:49:34 -49.114898 2.169861 BFGS: 62 13:49:34 -49.127881 2.158941 BFGS: 63 13:49:34 -49.140860 2.156007 BFGS: 64 13:49:34 -49.153884 2.152156 BFGS: 65 13:49:34 -49.167031 2.132782 BFGS: 66 13:49:34 -49.180480 2.073284 BFGS: 67 13:49:34 -49.840486 29.345538 BFGS: 68 13:49:34 -51.419501 20.481950 BFGS: 69 13:49:34 -52.542602 8.126579 BFGS: 70 13:49:34 -52.932925 7.066600 BFGS: 71 13:49:34 -53.267351 6.041344 BFGS: 72 13:49:34 -53.546679 5.174515 BFGS: 73 13:49:34 -53.769583 4.154411 BFGS: 74 13:49:34 -53.941799 2.947099 BFGS: 75 13:49:34 -54.089382 3.667640 BFGS: 76 13:49:34 -54.238775 4.525812 BFGS: 77 13:49:34 -54.372542 4.295133 BFGS: 78 13:49:34 -54.480067 2.815980 BFGS: 79 13:49:34 -54.529168 1.478949 BFGS: 80 13:49:34 -54.560283 0.602437 BFGS: 81 13:49:34 -54.567402 0.529784 BFGS: 82 13:49:34 -54.586805 0.983843 BFGS: 83 13:49:34 -54.604326 1.073283 BFGS: 84 13:49:34 -54.619460 0.989054 BFGS: 85 13:49:34 -54.629258 0.506383 BFGS: 86 13:49:34 -54.630713 0.162243 BFGS: 87 13:49:34 -54.630955 0.033219 BFGS: 88 13:49:34 -54.630967 0.031876 BFGS: 89 13:49:34 -54.630967 0.032571 BFGS: 90 13:49:34 -54.630967 0.032880 BFGS: 91 13:49:34 -54.630967 0.033146 BFGS: 92 13:49:34 -54.630967 0.033237 BFGS: 93 13:49:34 -54.630967 0.033391 BFGS: 94 13:49:34 -54.630967 0.033450 BFGS: 95 13:49:34 -54.630967 0.033653 BFGS: 96 13:49:34 -54.630967 0.033903 BFGS: 97 13:49:34 -54.630968 0.034319 BFGS: 98 13:49:34 -54.630968 0.034895 BFGS: 99 13:49:34 -54.630970 0.035637 BFGS: 100 13:49:34 -54.630975 0.036289 BFGS: 101 13:49:34 -54.630986 0.036249 BFGS: 102 13:49:34 -54.631009 0.044524 BFGS: 103 13:49:34 -54.631047 0.043990 BFGS: 104 13:49:34 -54.631081 0.027246 BFGS: 105 13:49:34 -54.631095 0.007542 BFGS: 106 13:49:34 -54.631096 0.000535 BFGS: 107 13:49:34 -54.631096 0.000089 BFGS: 108 13:49:34 -54.631096 0.000009 BFGS: 109 13:49:34 -54.631096 0.000000 BFGS: 110 13:49:34 -54.631096 0.000000 Minimization converged after 110 steps. Maximum force component: 1.3738600881940677e-10 eV/Angstrom Maximum stress component: 2.1723046941037127e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.83707278e-01 0.00000000e+00 7.52616735e-34] [4.16292722e-01 0.00000000e+00 1.78070636e-35] [8.37072777e-02 5.00000000e-01 5.62947968e-34] [9.16292722e-01 5.00000000e-01 7.40561441e-37] [6.69753188e-01 4.65907182e-35 5.00000000e-01] [3.30246812e-01 5.53892942e-35 5.00000000e-01] [1.69753188e-01 5.00000000e-01 5.00000000e-01] [8.30246812e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[9.802238675944906, -1.256953080479428e-34, 0.0], [2.780448836660028e-36, 1.765813949499809, 0.0], [0.0, 0.0, 2.7716399256820883]]) forces = [[-3.75985909e-11 4.82131340e-46 0.00000000e+00] [ 3.75985909e-11 5.44133434e-33 0.00000000e+00] [-3.75985909e-11 4.82131340e-46 0.00000000e+00] [ 3.75985909e-11 -4.82131340e-46 0.00000000e+00] [-1.37386009e-10 -6.52960121e-32 0.00000000e+00] [ 1.37386009e-10 -1.76171763e-45 0.00000000e+00] [-1.37386009e-10 1.08826687e-32 0.00000000e+00] [ 1.37386009e-10 2.72066717e-32 0.00000000e+00]] stress = [-2.17230469e-10 -6.83679023e-11 -1.69568873e-10 0.00000000e+00 0.00000000e+00 3.38557368e-46] energy per atom = -6.828887050616225 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0