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: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== 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 16:54:35 22.696587 277.826131 BFGS: 1 16:54:35 -5.381554 46.548677 BFGS: 2 16:54:35 -16.349157 41.928313 BFGS: 3 16:54:35 -20.237304 40.181284 BFGS: 4 16:54:35 -23.912950 36.928582 BFGS: 5 16:54:35 -27.008932 33.533381 BFGS: 6 16:54:35 -29.625326 30.336770 BFGS: 7 16:54:35 -31.857697 27.418718 BFGS: 8 16:54:35 -33.783243 24.777582 BFGS: 9 16:54:35 -35.461717 22.388382 BFGS: 10 16:54:36 -36.938608 20.222128 BFGS: 11 16:54:36 -38.248383 18.251889 BFGS: 12 16:54:36 -39.417260 16.454253 BFGS: 13 16:54:36 -40.465404 14.809323 BFGS: 14 16:54:36 -41.408606 13.300342 BFGS: 15 16:54:36 -42.259509 11.913410 BFGS: 16 16:54:36 -43.028469 10.637453 BFGS: 17 16:54:36 -43.724107 9.464583 BFGS: 18 16:54:36 -44.353547 8.390816 BFGS: 19 16:54:36 -44.922456 7.410909 BFGS: 20 16:54:36 -45.435299 6.514328 BFGS: 21 16:54:36 -45.895632 5.692095 BFGS: 22 16:54:36 -46.306507 4.936918 BFGS: 23 16:54:36 -46.670679 4.242782 BFGS: 24 16:54:36 -46.990695 3.604644 BFGS: 25 16:54:36 -47.268958 3.018167 BFGS: 26 16:54:36 -47.505420 2.484966 BFGS: 27 16:54:36 -47.699334 2.010677 BFGS: 28 16:54:36 -47.855797 1.589158 BFGS: 29 16:54:36 -47.979914 1.422579 BFGS: 30 16:54:36 -48.071105 1.306447 BFGS: 31 16:54:37 -48.136832 1.199278 BFGS: 32 16:54:37 -48.187988 1.100481 BFGS: 33 16:54:37 -48.231836 1.009196 BFGS: 34 16:54:37 -48.272768 1.073822 BFGS: 35 16:54:37 -48.313155 1.151254 BFGS: 36 16:54:37 -48.354132 1.204276 BFGS: 37 16:54:37 -48.396164 1.236662 BFGS: 38 16:54:37 -48.439359 1.251029 BFGS: 39 16:54:37 -48.483637 1.249143 BFGS: 40 16:54:37 -48.528800 1.232175 BFGS: 41 16:54:37 -48.574573 1.200895 BFGS: 42 16:54:37 -48.620614 1.155819 BFGS: 43 16:54:37 -48.666524 1.097322 BFGS: 44 16:54:38 -48.711850 1.165481 BFGS: 45 16:54:38 -48.756095 1.300095 BFGS: 46 16:54:38 -48.798732 1.436736 BFGS: 47 16:54:38 -48.839219 1.574310 BFGS: 48 16:54:38 -48.877027 1.711209 BFGS: 49 16:54:38 -48.911671 1.845252 BFGS: 50 16:54:38 -48.942742 1.973598 BFGS: 51 16:54:38 -48.969960 2.092641 BFGS: 52 16:54:38 -48.993216 2.197896 BFGS: 53 16:54:39 -49.012642 2.283933 BFGS: 54 16:54:39 -49.028672 2.344575 BFGS: 55 16:54:39 -49.042091 2.373935 BFGS: 56 16:54:39 -49.053965 2.369226 BFGS: 57 16:54:39 -49.065366 2.334999 BFGS: 58 16:54:39 -49.077015 2.284279 BFGS: 59 16:54:39 -49.089190 2.233137 BFGS: 60 16:54:39 -49.101874 2.193582 BFGS: 61 16:54:39 -49.114898 2.169861 BFGS: 62 16:54:39 -49.127881 2.158940 BFGS: 63 16:54:39 -49.140860 2.156007 BFGS: 64 16:54:39 -49.153884 2.152156 BFGS: 65 16:54:39 -49.167031 2.132782 BFGS: 66 16:54:39 -49.180480 2.073284 BFGS: 67 16:54:40 -49.840486 29.345538 BFGS: 68 16:54:40 -51.419501 20.481950 BFGS: 69 16:54:40 -52.542602 8.126579 BFGS: 70 16:54:40 -52.932925 7.066600 BFGS: 71 16:54:40 -53.267351 6.041344 BFGS: 72 16:54:40 -53.546679 5.174516 BFGS: 73 16:54:40 -53.769583 4.154412 BFGS: 74 16:54:40 -53.941799 2.947099 BFGS: 75 16:54:40 -54.089382 3.667640 BFGS: 76 16:54:40 -54.238775 4.525812 BFGS: 77 16:54:40 -54.372542 4.295133 BFGS: 78 16:54:40 -54.480067 2.815980 BFGS: 79 16:54:40 -54.529168 1.478949 BFGS: 80 16:54:40 -54.560283 0.602437 BFGS: 81 16:54:40 -54.567402 0.529784 BFGS: 82 16:54:40 -54.586805 0.983843 BFGS: 83 16:54:40 -54.604326 1.073283 BFGS: 84 16:54:40 -54.619460 0.989054 BFGS: 85 16:54:40 -54.629258 0.506384 BFGS: 86 16:54:40 -54.630713 0.162243 BFGS: 87 16:54:40 -54.630955 0.033219 BFGS: 88 16:54:40 -54.630967 0.031876 BFGS: 89 16:54:40 -54.630967 0.032572 BFGS: 90 16:54:41 -54.630967 0.032880 BFGS: 91 16:54:41 -54.630967 0.033146 BFGS: 92 16:54:41 -54.630967 0.033237 BFGS: 93 16:54:41 -54.630967 0.033391 BFGS: 94 16:54:41 -54.630967 0.033450 BFGS: 95 16:54:41 -54.630967 0.033653 BFGS: 96 16:54:41 -54.630967 0.033903 BFGS: 97 16:54:41 -54.630968 0.034320 BFGS: 98 16:54:41 -54.630968 0.034896 BFGS: 99 16:54:41 -54.630970 0.035638 BFGS: 100 16:54:41 -54.630975 0.036290 BFGS: 101 16:54:41 -54.630986 0.036251 BFGS: 102 16:54:41 -54.631009 0.044526 BFGS: 103 16:54:41 -54.631047 0.043989 BFGS: 104 16:54:41 -54.631081 0.027242 BFGS: 105 16:54:41 -54.631095 0.007540 BFGS: 106 16:54:41 -54.631096 0.000534 BFGS: 107 16:54:41 -54.631096 0.000089 BFGS: 108 16:54:41 -54.631096 0.000009 BFGS: 109 16:54:41 -54.631096 0.000000 BFGS: 110 16:54:41 -54.631096 0.000000 Minimization converged after 110 steps. Maximum force component: 1.3665757414571547e-10 eV/Angstrom Maximum stress component: 2.1704763348237168e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.83707278e-01 2.04425050e-32 0.00000000e+00] [4.16292722e-01 9.80907718e-33 6.11052600e-33] [8.37072777e-02 5.00000000e-01 0.00000000e+00] [9.16292722e-01 5.00000000e-01 6.09584334e-33] [6.69753188e-01 2.18788886e-35 5.00000000e-01] [3.30246812e-01 0.00000000e+00 5.00000000e-01] [1.69753188e-01 5.00000000e-01 5.00000000e-01] [8.30246812e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[9.802238675945114, -1.512473441878033e-35, 0.0], [5.190861870432528e-35, 1.7658139494998233, 0.0], [0.0, 0.0, 2.7716399256821194]]) forces = [[-3.76998432e-11 -5.44133434e-33 -1.36652399e-31] [ 3.76998432e-11 1.08826687e-32 2.73304798e-31] [-3.76998432e-11 -1.08826687e-32 -2.73304798e-31] [ 3.76998432e-11 5.44133434e-33 2.73304798e-31] [-1.36657574e-10 2.10860966e-46 0.00000000e+00] [ 1.36657574e-10 -1.63240030e-32 0.00000000e+00] [-1.36657574e-10 1.63240030e-32 0.00000000e+00] [ 1.36657574e-10 -2.10860966e-46 0.00000000e+00]] stress = [-2.17047633e-10 -6.82819904e-11 -1.69462490e-10 0.00000000e+00 0.00000000e+00 -1.42423036e-33] 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