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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 15:08:39 116.063656 83.758262 BFGS: 1 15:08:39 107.852519 80.465194 BFGS: 2 15:08:39 99.932318 77.272616 BFGS: 3 15:08:39 91.589219 73.828807 BFGS: 4 15:08:39 84.082864 70.754202 BFGS: 5 15:08:39 76.969282 67.833738 BFGS: 6 15:08:39 70.138414 65.014371 BFGS: 7 15:08:39 63.567752 62.286293 BFGS: 8 15:08:39 57.244976 59.644691 BFGS: 9 15:08:39 51.159413 57.085508 BFGS: 10 15:08:39 45.300866 54.604862 BFGS: 11 15:08:39 39.659402 52.198943 BFGS: 12 15:08:39 34.225310 49.863987 BFGS: 13 15:08:39 28.989074 47.596261 BFGS: 14 15:08:39 23.941367 45.392062 BFGS: 15 15:08:39 19.073038 43.247700 BFGS: 16 15:08:39 14.375109 41.159500 BFGS: 17 15:08:39 9.838770 39.123794 BFGS: 18 15:08:39 5.455377 37.136910 BFGS: 19 15:08:39 1.216459 35.195177 BFGS: 20 15:08:39 -2.886271 33.294915 BFGS: 21 15:08:39 -6.860903 31.432437 BFGS: 22 15:08:39 -10.715295 29.604051 BFGS: 23 15:08:39 -14.457029 27.806070 BFGS: 24 15:08:39 -18.093340 26.034824 BFGS: 25 15:08:39 -21.631017 24.286692 BFGS: 26 15:08:39 -25.076242 22.558143 BFGS: 27 15:08:39 -28.434375 20.845811 BFGS: 28 15:08:39 -31.709626 19.146601 BFGS: 29 15:08:39 -34.904593 17.457860 BFGS: 30 15:08:39 -38.019591 15.777613 BFGS: 31 15:08:39 -41.051720 14.104922 BFGS: 32 15:08:39 -43.993545 12.440392 BFGS: 33 15:08:39 -46.831329 11.603352 BFGS: 34 15:08:39 -49.542717 10.615880 BFGS: 35 15:08:39 -52.093965 9.448957 BFGS: 36 15:08:39 -54.437067 8.098703 BFGS: 37 15:08:39 -56.418787 6.649674 BFGS: 38 15:08:39 -57.988503 5.173695 BFGS: 39 15:08:39 -59.163604 3.702029 BFGS: 40 15:08:39 -59.955556 2.262399 BFGS: 41 15:08:39 -60.368991 0.871796 BFGS: 42 15:08:39 -60.431902 0.234075 BFGS: 43 15:08:39 -60.437261 0.258411 BFGS: 44 15:08:39 -60.464369 0.425011 BFGS: 45 15:08:39 -60.525806 0.792503 BFGS: 46 15:08:39 -60.593515 1.074751 BFGS: 47 15:08:39 -60.693036 1.214419 BFGS: 48 15:08:39 -60.827275 1.267861 BFGS: 49 15:08:39 -60.991664 1.281553 BFGS: 50 15:08:39 -61.184721 1.277496 BFGS: 51 15:08:39 -61.407473 1.267597 BFGS: 52 15:08:39 -61.662607 1.259476 BFGS: 53 15:08:39 -61.953973 1.258533 BFGS: 54 15:08:39 -62.286214 1.297537 BFGS: 55 15:08:39 -62.664453 1.406297 BFGS: 56 15:08:39 -63.094067 1.522114 BFGS: 57 15:08:39 -63.580697 1.643688 BFGS: 58 15:08:39 -64.130710 1.770145 BFGS: 59 15:08:39 -64.752219 1.901098 BFGS: 60 15:08:39 -65.456412 2.034899 BFGS: 61 15:08:39 -66.257518 2.161443 BFGS: 62 15:08:39 -67.164312 2.238404 BFGS: 63 15:08:39 -68.135371 2.119459 BFGS: 64 15:08:39 -68.935152 1.708879 BFGS: 65 15:08:39 -69.205445 2.534062 BFGS: 66 15:08:39 -69.453003 1.526468 BFGS: 67 15:08:39 -69.642065 1.254942 BFGS: 68 15:08:39 -69.717367 0.889976 BFGS: 69 15:08:39 -69.719267 0.894066 BFGS: 70 15:08:39 -69.763912 0.926863 BFGS: 71 15:08:39 -69.808083 0.933916 BFGS: 72 15:08:39 -69.852146 0.925631 BFGS: 73 15:08:39 -69.895952 0.906671 BFGS: 74 15:08:39 -69.939198 0.879630 BFGS: 75 15:08:39 -69.981545 0.846161 BFGS: 76 15:08:39 -70.022647 0.807427 BFGS: 77 15:08:39 -70.062174 0.764298 BFGS: 78 15:08:39 -70.099821 0.717452 BFGS: 79 15:08:39 -70.135311 0.667420 BFGS: 80 15:08:39 -70.168403 0.614617 BFGS: 81 15:08:39 -70.198886 0.559362 BFGS: 82 15:08:39 -70.226574 0.501891 BFGS: 83 15:08:39 -70.251307 0.442373 BFGS: 84 15:08:39 -70.272937 0.389114 BFGS: 85 15:08:39 -70.291334 0.336971 BFGS: 86 15:08:39 -70.306371 0.279840 BFGS: 87 15:08:39 -70.317926 0.217254 BFGS: 88 15:08:39 -70.325873 0.148112 BFGS: 89 15:08:39 -70.330075 0.069647 BFGS: 90 15:08:39 -70.330732 0.012038 BFGS: 91 15:08:39 -70.330734 0.005422 BFGS: 92 15:08:39 -70.330735 0.000063 BFGS: 93 15:08:39 -70.330735 0.000008 BFGS: 94 15:08:39 -70.330735 0.000000 Minimization converged after 94 steps. Maximum force component: 6.6930658793040745e-09 eV/Angstrom Maximum stress component: 4.692771728853826e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.34462441e-30 7.26503279e-30 4.78616410e-01] [0.00000000e+00 1.03900403e-16 5.21383590e-01] [6.66666667e-01 3.33333333e-01 8.11949743e-01] [6.66666667e-01 3.33333333e-01 8.54716924e-01] [3.33333333e-01 6.66666667e-01 1.45283076e-01] [3.33333333e-01 6.66666667e-01 1.88050257e-01] [1.14897458e-17 2.14648696e-30 2.03525182e-01] [1.00000000e+00 5.28366021e-30 7.96474818e-01] [6.66666667e-01 3.33333333e-01 5.36858515e-01] [6.66666667e-01 3.33333333e-01 1.29808151e-01] [3.33333333e-01 6.66666667e-01 8.70191849e-01] [3.33333333e-01 6.66666667e-01 4.63141485e-01]] cellpar = Cell([[2.7583851379005764, 3.0589497626991697e-17, -2.6406417790835005e-15], [-1.3791925689502882, 2.388831602843337, 2.3684738816550492e-15], [-3.387947160983675e-14, 1.53976742784632e-14, 38.093038669585]]) forces = [[ 5.95273866e-24 -2.70541947e-24 -6.69306588e-09] [-5.95272995e-24 2.70542449e-24 6.69306588e-09] [ 5.95273479e-24 -2.70541947e-24 -6.69306588e-09] [-5.95273189e-24 2.70542282e-24 6.69306588e-09] [ 5.95274059e-24 -2.70541947e-24 -6.69306588e-09] [-5.95273310e-24 2.70542659e-24 6.69306588e-09] [ 2.42613519e-24 -1.10264325e-24 -2.72787742e-09] [-2.42613229e-24 1.10263822e-24 2.72787742e-09] [ 2.42613519e-24 -1.10264325e-24 -2.72787742e-09] [-2.42613712e-24 1.10264660e-24 2.72787742e-09] [ 2.42613422e-24 -1.10264325e-24 -2.72787742e-09] [-2.42613712e-24 1.10264660e-24 2.72787742e-09]] stress = [ 4.69277173e-11 4.69277173e-11 -3.87685591e-11 -1.95819628e-27 4.62321806e-27 1.16868748e-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