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 16:08:58 116.063656 83.758256 BFGS: 1 16:08:58 107.852519 80.465188 BFGS: 2 16:08:58 99.932318 77.272610 BFGS: 3 16:08:58 91.589219 73.828802 BFGS: 4 16:08:58 84.082864 70.754197 BFGS: 5 16:08:58 76.969282 67.833733 BFGS: 6 16:08:58 70.138414 65.014366 BFGS: 7 16:08:58 63.567752 62.286289 BFGS: 8 16:08:58 57.244976 59.644687 BFGS: 9 16:08:58 51.159413 57.085503 BFGS: 10 16:08:58 45.300866 54.604858 BFGS: 11 16:08:58 39.659402 52.198939 BFGS: 12 16:08:58 34.225310 49.863983 BFGS: 13 16:08:58 28.989074 47.596258 BFGS: 14 16:08:58 23.941367 45.392058 BFGS: 15 16:08:58 19.073038 43.247697 BFGS: 16 16:08:58 14.375110 41.159497 BFGS: 17 16:08:59 9.838770 39.123791 BFGS: 18 16:08:59 5.455377 37.136908 BFGS: 19 16:08:59 1.216459 35.195175 BFGS: 20 16:08:59 -2.886271 33.294913 BFGS: 21 16:08:59 -6.860903 31.432435 BFGS: 22 16:08:59 -10.715295 29.604049 BFGS: 23 16:08:59 -14.457028 27.806068 BFGS: 24 16:08:59 -18.093340 26.034823 BFGS: 25 16:08:59 -21.631016 24.286690 BFGS: 26 16:08:59 -25.076241 22.558141 BFGS: 27 16:08:59 -28.434374 20.845809 BFGS: 28 16:08:59 -31.709626 19.146600 BFGS: 29 16:08:59 -34.904592 17.457859 BFGS: 30 16:09:00 -38.019591 15.777612 BFGS: 31 16:09:00 -41.051719 14.104922 BFGS: 32 16:09:00 -43.993544 12.440391 BFGS: 33 16:09:00 -46.831328 11.603352 BFGS: 34 16:09:00 -49.542716 10.615880 BFGS: 35 16:09:00 -52.093964 9.448957 BFGS: 36 16:09:00 -54.437066 8.098703 BFGS: 37 16:09:00 -56.418787 6.649674 BFGS: 38 16:09:00 -57.988502 5.173695 BFGS: 39 16:09:00 -59.163604 3.702029 BFGS: 40 16:09:00 -59.955556 2.262399 BFGS: 41 16:09:00 -60.368991 0.871795 BFGS: 42 16:09:00 -60.431902 0.234075 BFGS: 43 16:09:00 -60.437261 0.258411 BFGS: 44 16:09:00 -60.464369 0.425011 BFGS: 45 16:09:00 -60.525806 0.792503 BFGS: 46 16:09:00 -60.593515 1.074751 BFGS: 47 16:09:00 -60.693036 1.214419 BFGS: 48 16:09:01 -60.827275 1.267861 BFGS: 49 16:09:01 -60.991664 1.281553 BFGS: 50 16:09:01 -61.184722 1.277496 BFGS: 51 16:09:01 -61.407473 1.267597 BFGS: 52 16:09:01 -61.662608 1.259477 BFGS: 53 16:09:01 -61.953973 1.258534 BFGS: 54 16:09:01 -62.286214 1.297537 BFGS: 55 16:09:01 -62.664453 1.406298 BFGS: 56 16:09:01 -63.094067 1.522114 BFGS: 57 16:09:01 -63.580698 1.643688 BFGS: 58 16:09:01 -64.130711 1.770145 BFGS: 59 16:09:01 -64.752220 1.901098 BFGS: 60 16:09:01 -65.456413 2.034899 BFGS: 61 16:09:01 -66.257519 2.161443 BFGS: 62 16:09:02 -67.164314 2.238404 BFGS: 63 16:09:02 -68.135372 2.119458 BFGS: 64 16:09:02 -68.935152 1.708879 BFGS: 65 16:09:02 -69.205445 2.534065 BFGS: 66 16:09:02 -69.453003 1.526468 BFGS: 67 16:09:02 -69.642065 1.254941 BFGS: 68 16:09:02 -69.717366 0.889976 BFGS: 69 16:09:02 -69.719267 0.894066 BFGS: 70 16:09:02 -69.763911 0.926869 BFGS: 71 16:09:02 -69.808080 0.933927 BFGS: 72 16:09:02 -69.852142 0.925645 BFGS: 73 16:09:03 -69.895947 0.906688 BFGS: 74 16:09:03 -69.939193 0.879649 BFGS: 75 16:09:03 -69.981539 0.846181 BFGS: 76 16:09:03 -70.022641 0.807448 BFGS: 77 16:09:03 -70.062169 0.764320 BFGS: 78 16:09:03 -70.099815 0.717474 BFGS: 79 16:09:03 -70.135306 0.667441 BFGS: 80 16:09:03 -70.168399 0.614637 BFGS: 81 16:09:03 -70.198882 0.559381 BFGS: 82 16:09:03 -70.226571 0.501910 BFGS: 83 16:09:03 -70.251303 0.442390 BFGS: 84 16:09:04 -70.272935 0.389142 BFGS: 85 16:09:04 -70.291332 0.336994 BFGS: 86 16:09:04 -70.306370 0.279859 BFGS: 87 16:09:04 -70.317925 0.217269 BFGS: 88 16:09:04 -70.325872 0.148123 BFGS: 89 16:09:04 -70.330075 0.069654 BFGS: 90 16:09:04 -70.330732 0.012038 BFGS: 91 16:09:04 -70.330734 0.005422 BFGS: 92 16:09:04 -70.330735 0.000063 BFGS: 93 16:09:04 -70.330735 0.000008 BFGS: 94 16:09:04 -70.330735 0.000000 Minimization converged after 94 steps. Maximum force component: 6.696318758751355e-09 eV/Angstrom Maximum stress component: 4.6934560355741594e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.21761407e-30 5.28366021e-30 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 3.96274516e-30 2.03525169e-01] [1.00000000e+00 5.28366021e-30 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([[2.758385137900531, 1.1109704958219403e-16, -3.589478786591556e-15], [-1.3791925689502655, 2.3888316028433065, 3.317334259253368e-15], [-4.593540751988635e-14, 2.2358530765580318e-14, 38.09305171873143]]) forces = [[ 8.07492212e-24 -3.93037831e-24 -6.69631876e-09] [-8.07492212e-24 3.93037831e-24 6.69631876e-09] [ 8.07492212e-24 -3.93037831e-24 -6.69631876e-09] [-8.07492384e-24 3.93038166e-24 6.69631876e-09] [ 8.07492357e-24 -3.93037915e-24 -6.69631876e-09] [-8.07492357e-24 3.93037915e-24 6.69631876e-09] [ 3.29122883e-24 -1.60196856e-24 -2.72933350e-09] [-3.29122750e-24 1.60196563e-24 2.72933350e-09] [ 3.29122991e-24 -1.60196981e-24 -2.72933350e-09] [-3.29122701e-24 1.60196228e-24 2.72933350e-09] [ 3.29122677e-24 -1.60196898e-24 -2.72933350e-09] [-3.29122750e-24 1.60196228e-24 2.72933350e-09]] stress = [ 4.69345604e-11 4.69345604e-11 -3.87828973e-11 -2.82854180e-27 6.12908189e-27 -4.06171631e-25] energy per atom = -5.8608945873449185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0