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 16:01:24 116.063656 83.7583 BFGS: 1 16:01:24 107.852519 80.4652 BFGS: 2 16:01:24 99.932318 77.2726 BFGS: 3 16:01:25 91.589219 73.8288 BFGS: 4 16:01:25 84.082864 70.7542 BFGS: 5 16:01:25 76.969282 67.8337 BFGS: 6 16:01:25 70.138414 65.0144 BFGS: 7 16:01:25 63.567752 62.2863 BFGS: 8 16:01:25 57.244976 59.6447 BFGS: 9 16:01:25 51.159413 57.0855 BFGS: 10 16:01:25 45.300866 54.6049 BFGS: 11 16:01:25 39.659402 52.1989 BFGS: 12 16:01:25 34.225310 49.8640 BFGS: 13 16:01:25 28.989074 47.5963 BFGS: 14 16:01:25 23.941367 45.3921 BFGS: 15 16:01:25 19.073038 43.2477 BFGS: 16 16:01:25 14.375110 41.1595 BFGS: 17 16:01:25 9.838770 39.1238 BFGS: 18 16:01:25 5.455377 37.1369 BFGS: 19 16:01:25 1.216459 35.1952 BFGS: 20 16:01:25 -2.886271 33.2949 BFGS: 21 16:01:25 -6.860903 31.4324 BFGS: 22 16:01:25 -10.715295 29.6040 BFGS: 23 16:01:25 -14.457028 27.8061 BFGS: 24 16:01:25 -18.093340 26.0348 BFGS: 25 16:01:25 -21.631016 24.2867 BFGS: 26 16:01:25 -25.076241 22.5581 BFGS: 27 16:01:25 -28.434374 20.8458 BFGS: 28 16:01:25 -31.709626 19.1466 BFGS: 29 16:01:25 -34.904592 17.4579 BFGS: 30 16:01:25 -38.019591 15.7776 BFGS: 31 16:01:25 -41.051719 14.1049 BFGS: 32 16:01:25 -43.993544 12.4404 BFGS: 33 16:01:25 -46.831328 11.6034 BFGS: 34 16:01:25 -49.542716 10.6159 BFGS: 35 16:01:25 -52.093964 9.4490 BFGS: 36 16:01:25 -54.437066 8.0987 BFGS: 37 16:01:25 -56.418787 6.6497 BFGS: 38 16:01:25 -57.988502 5.1737 BFGS: 39 16:01:25 -59.163604 3.7020 BFGS: 40 16:01:25 -59.955556 2.2624 BFGS: 41 16:01:25 -60.368991 0.8718 BFGS: 42 16:01:25 -60.431902 0.2341 BFGS: 43 16:01:25 -60.437261 0.2584 BFGS: 44 16:01:25 -60.464369 0.4250 BFGS: 45 16:01:25 -60.525806 0.7925 BFGS: 46 16:01:25 -60.593515 1.0748 BFGS: 47 16:01:25 -60.693036 1.2144 BFGS: 48 16:01:25 -60.827275 1.2679 BFGS: 49 16:01:25 -60.991664 1.2816 BFGS: 50 16:01:25 -61.184722 1.2775 BFGS: 51 16:01:25 -61.407473 1.2676 BFGS: 52 16:01:25 -61.662608 1.2595 BFGS: 53 16:01:25 -61.953973 1.2585 BFGS: 54 16:01:25 -62.286214 1.2975 BFGS: 55 16:01:25 -62.664453 1.4063 BFGS: 56 16:01:25 -63.094067 1.5221 BFGS: 57 16:01:25 -63.580698 1.6437 BFGS: 58 16:01:25 -64.130711 1.7701 BFGS: 59 16:01:25 -64.752220 1.9011 BFGS: 60 16:01:25 -65.456413 2.0349 BFGS: 61 16:01:25 -66.257519 2.1614 BFGS: 62 16:01:25 -67.164314 2.2384 BFGS: 63 16:01:25 -68.135372 2.1195 BFGS: 64 16:01:25 -68.935152 1.7089 BFGS: 65 16:01:25 -69.205445 2.5341 BFGS: 66 16:01:25 -69.453003 1.5265 BFGS: 67 16:01:25 -69.642065 1.2549 BFGS: 68 16:01:25 -69.717366 0.8900 BFGS: 69 16:01:25 -69.719267 0.8941 BFGS: 70 16:01:25 -69.763911 0.9269 BFGS: 71 16:01:25 -69.808080 0.9339 BFGS: 72 16:01:25 -69.852142 0.9256 BFGS: 73 16:01:25 -69.895947 0.9067 BFGS: 74 16:01:25 -69.939193 0.8796 BFGS: 75 16:01:25 -69.981539 0.8462 BFGS: 76 16:01:25 -70.022641 0.8074 BFGS: 77 16:01:25 -70.062169 0.7643 BFGS: 78 16:01:25 -70.099815 0.7175 BFGS: 79 16:01:25 -70.135306 0.6674 BFGS: 80 16:01:25 -70.168399 0.6146 BFGS: 81 16:01:25 -70.198882 0.5594 BFGS: 82 16:01:25 -70.226571 0.5019 BFGS: 83 16:01:25 -70.251303 0.4424 BFGS: 84 16:01:25 -70.272935 0.3891 BFGS: 85 16:01:25 -70.291332 0.3370 BFGS: 86 16:01:25 -70.306370 0.2799 BFGS: 87 16:01:25 -70.317925 0.2173 BFGS: 88 16:01:25 -70.325872 0.1481 BFGS: 89 16:01:25 -70.330075 0.0697 BFGS: 90 16:01:25 -70.330732 0.0120 BFGS: 91 16:01:25 -70.330734 0.0054 BFGS: 92 16:01:25 -70.330735 0.0001 BFGS: 93 16:01:25 -70.330735 0.0000 BFGS: 94 16:01:25 -70.330735 0.0000 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