element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['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: ['2.467734', '14.757233', '0.94637264', '0.72030293'] 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. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 10:35:47 116.063656 83.758256 BFGS: 1 10:35:47 107.852519 80.465188 BFGS: 2 10:35:47 99.932318 77.272610 BFGS: 3 10:35:48 91.589219 73.828802 BFGS: 4 10:35:48 84.082864 70.754197 BFGS: 5 10:35:48 76.969282 67.833733 BFGS: 6 10:35:48 70.138414 65.014366 BFGS: 7 10:35:49 63.567752 62.286289 BFGS: 8 10:35:49 57.244976 59.644687 BFGS: 9 10:35:49 51.159413 57.085503 BFGS: 10 10:35:49 45.300866 54.604858 BFGS: 11 10:35:50 39.659402 52.198939 BFGS: 12 10:35:50 34.225310 49.863983 BFGS: 13 10:35:50 28.989074 47.596258 BFGS: 14 10:35:50 23.941367 45.392058 BFGS: 15 10:35:50 19.073038 43.247697 BFGS: 16 10:35:51 14.375110 41.159497 BFGS: 17 10:35:51 9.838770 39.123791 BFGS: 18 10:35:51 5.455377 37.136908 BFGS: 19 10:35:51 1.216459 35.195175 BFGS: 20 10:35:52 -2.886271 33.294913 BFGS: 21 10:35:52 -6.860903 31.432435 BFGS: 22 10:35:52 -10.715295 29.604049 BFGS: 23 10:35:52 -14.457028 27.806068 BFGS: 24 10:35:52 -18.093340 26.034823 BFGS: 25 10:35:53 -21.631016 24.286690 BFGS: 26 10:35:53 -25.076241 22.558141 BFGS: 27 10:35:53 -28.434374 20.845809 BFGS: 28 10:35:53 -31.709626 19.146600 BFGS: 29 10:35:53 -34.904592 17.457859 BFGS: 30 10:35:54 -38.019591 15.777612 BFGS: 31 10:35:54 -41.051719 14.104922 BFGS: 32 10:35:54 -43.993544 12.440391 BFGS: 33 10:35:54 -46.831328 11.603352 BFGS: 34 10:35:54 -49.542716 10.615880 BFGS: 35 10:35:55 -52.093964 9.448957 BFGS: 36 10:35:55 -54.437066 8.098703 BFGS: 37 10:35:55 -56.418787 6.649674 BFGS: 38 10:35:55 -57.988502 5.173695 BFGS: 39 10:35:55 -59.163604 3.702029 BFGS: 40 10:35:55 -59.955556 2.262399 BFGS: 41 10:35:56 -60.368991 0.871795 BFGS: 42 10:35:56 -60.431902 0.234075 BFGS: 43 10:35:56 -60.437261 0.258411 BFGS: 44 10:35:56 -60.464369 0.425011 BFGS: 45 10:35:56 -60.525806 0.792503 BFGS: 46 10:35:56 -60.593515 1.074751 BFGS: 47 10:35:56 -60.693036 1.214419 BFGS: 48 10:35:56 -60.827275 1.267861 BFGS: 49 10:35:56 -60.991664 1.281553 BFGS: 50 10:35:57 -61.184722 1.277496 BFGS: 51 10:35:57 -61.407473 1.267597 BFGS: 52 10:35:57 -61.662608 1.259477 BFGS: 53 10:35:57 -61.953973 1.258534 BFGS: 54 10:35:57 -62.286214 1.297537 BFGS: 55 10:35:57 -62.664453 1.406298 BFGS: 56 10:35:57 -63.094067 1.522114 BFGS: 57 10:35:57 -63.580698 1.643688 BFGS: 58 10:35:58 -64.130711 1.770145 BFGS: 59 10:35:58 -64.752220 1.901098 BFGS: 60 10:35:58 -65.456413 2.034899 BFGS: 61 10:35:58 -66.257519 2.161443 BFGS: 62 10:35:58 -67.164314 2.238404 BFGS: 63 10:35:58 -68.135372 2.119458 BFGS: 64 10:35:58 -68.935152 1.708879 BFGS: 65 10:35:58 -69.205445 2.534065 BFGS: 66 10:35:58 -69.453003 1.526468 BFGS: 67 10:35:59 -69.642065 1.254941 BFGS: 68 10:35:59 -69.717366 0.889976 BFGS: 69 10:35:59 -69.719267 0.894066 BFGS: 70 10:35:59 -69.763911 0.926869 BFGS: 71 10:35:59 -69.808080 0.933927 BFGS: 72 10:35:59 -69.852142 0.925645 BFGS: 73 10:35:59 -69.895947 0.906688 BFGS: 74 10:35:59 -69.939193 0.879649 BFGS: 75 10:36:00 -69.981539 0.846181 BFGS: 76 10:36:00 -70.022641 0.807448 BFGS: 77 10:36:00 -70.062169 0.764320 BFGS: 78 10:36:00 -70.099815 0.717474 BFGS: 79 10:36:00 -70.135306 0.667441 BFGS: 80 10:36:00 -70.168399 0.614637 BFGS: 81 10:36:00 -70.198882 0.559381 BFGS: 82 10:36:01 -70.226571 0.501910 BFGS: 83 10:36:01 -70.251303 0.442390 BFGS: 84 10:36:01 -70.272935 0.389142 BFGS: 85 10:36:01 -70.291332 0.336994 BFGS: 86 10:36:01 -70.306370 0.279859 BFGS: 87 10:36:01 -70.317925 0.217269 BFGS: 88 10:36:02 -70.325872 0.148123 BFGS: 89 10:36:02 -70.330075 0.069654 BFGS: 90 10:36:02 -70.330732 0.012038 BFGS: 91 10:36:02 -70.330734 0.005422 BFGS: 92 10:36:02 -70.330735 0.000063 BFGS: 93 10:36:02 -70.330735 0.000008 BFGS: 94 10:36:02 -70.330735 0.000000 Minimization converged after 94 steps. Maximum force component: 6.6957788943019174e-09 eV/Angstrom Maximum stress component: 4.693247818879957e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.78616417e-01] [0.00000000e+00 1.03900403e-16 5.21383583e-01] [6.66666667e-01 3.33333333e-01 8.11949750e-01] [6.66666667e-01 3.33333333e-01 8.54716916e-01] [3.33333333e-01 6.66666667e-01 1.45283084e-01] [3.33333333e-01 6.66666667e-01 1.88050250e-01] [1.14897458e-17 0.00000000e+00 2.03525169e-01] [1.00000000e+00 0.00000000e+00 7.96474831e-01] [6.66666667e-01 3.33333333e-01 5.36858503e-01] [6.66666667e-01 3.33333333e-01 1.29808164e-01] [3.33333333e-01 6.66666667e-01 8.70191836e-01] [3.33333333e-01 6.66666667e-01 4.63141497e-01]] cellpar = Cell([[2.758385137900534, -6.822451226346774e-17, -3.0004952286575065e-15], [-1.379192568950267, 2.388831602843306, 2.728336639074453e-15], [-3.844758436938693e-14, 1.8035218980303494e-14, 38.09305171879874]]) forces = [[ 6.75808791e-24 -3.17012435e-24 -6.69577889e-09] [-6.75808695e-24 3.17012435e-24 6.69577889e-09] [ 6.75808695e-24 -3.17012435e-24 -6.69577889e-09] [-6.75808936e-24 3.17012687e-24 6.69577889e-09] [ 6.75808550e-24 -3.17012352e-24 -6.69577889e-09] [-6.75808550e-24 3.17012352e-24 6.69577889e-09] [ 2.75461003e-24 -1.29214104e-24 -2.72921522e-09] [-2.75460834e-24 1.29215151e-24 2.72921522e-09] [ 2.75461027e-24 -1.29214146e-24 -2.72921522e-09] [-2.75460785e-24 1.29215151e-24 2.72921522e-09] [ 2.75461366e-24 -1.29214816e-24 -2.72921522e-09] [-2.75460737e-24 1.29215151e-24 2.72921522e-09]] stress = [ 4.69324782e-11 4.69324782e-11 -3.87763551e-11 -1.75094418e-26 3.15580938e-26 1.23178472e-26] energy per atom = -5.860894587344919 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0