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 13:49:33 116.063656 83.758262 BFGS: 1 13:49:33 107.852519 80.465194 BFGS: 2 13:49:33 99.932318 77.272616 BFGS: 3 13:49:33 91.589219 73.828807 BFGS: 4 13:49:33 84.082864 70.754202 BFGS: 5 13:49:33 76.969282 67.833738 BFGS: 6 13:49:33 70.138414 65.014371 BFGS: 7 13:49:33 63.567752 62.286293 BFGS: 8 13:49:33 57.244976 59.644691 BFGS: 9 13:49:33 51.159413 57.085508 BFGS: 10 13:49:33 45.300866 54.604862 BFGS: 11 13:49:33 39.659402 52.198943 BFGS: 12 13:49:33 34.225310 49.863987 BFGS: 13 13:49:33 28.989074 47.596261 BFGS: 14 13:49:33 23.941367 45.392062 BFGS: 15 13:49:33 19.073038 43.247700 BFGS: 16 13:49:33 14.375109 41.159500 BFGS: 17 13:49:33 9.838770 39.123794 BFGS: 18 13:49:33 5.455377 37.136910 BFGS: 19 13:49:33 1.216459 35.195177 BFGS: 20 13:49:33 -2.886271 33.294915 BFGS: 21 13:49:33 -6.860903 31.432437 BFGS: 22 13:49:33 -10.715295 29.604051 BFGS: 23 13:49:33 -14.457029 27.806070 BFGS: 24 13:49:33 -18.093340 26.034824 BFGS: 25 13:49:33 -21.631017 24.286692 BFGS: 26 13:49:33 -25.076242 22.558143 BFGS: 27 13:49:33 -28.434375 20.845811 BFGS: 28 13:49:33 -31.709626 19.146601 BFGS: 29 13:49:33 -34.904593 17.457860 BFGS: 30 13:49:33 -38.019591 15.777613 BFGS: 31 13:49:33 -41.051720 14.104922 BFGS: 32 13:49:33 -43.993545 12.440392 BFGS: 33 13:49:33 -46.831329 11.603352 BFGS: 34 13:49:33 -49.542717 10.615880 BFGS: 35 13:49:33 -52.093965 9.448957 BFGS: 36 13:49:33 -54.437067 8.098703 BFGS: 37 13:49:33 -56.418787 6.649674 BFGS: 38 13:49:33 -57.988503 5.173695 BFGS: 39 13:49:33 -59.163604 3.702029 BFGS: 40 13:49:33 -59.955556 2.262399 BFGS: 41 13:49:33 -60.368991 0.871796 BFGS: 42 13:49:33 -60.431902 0.234075 BFGS: 43 13:49:33 -60.437261 0.258411 BFGS: 44 13:49:33 -60.464369 0.425011 BFGS: 45 13:49:33 -60.525806 0.792503 BFGS: 46 13:49:33 -60.593515 1.074751 BFGS: 47 13:49:33 -60.693036 1.214419 BFGS: 48 13:49:33 -60.827275 1.267861 BFGS: 49 13:49:33 -60.991664 1.281553 BFGS: 50 13:49:33 -61.184721 1.277496 BFGS: 51 13:49:33 -61.407473 1.267597 BFGS: 52 13:49:33 -61.662607 1.259476 BFGS: 53 13:49:33 -61.953973 1.258533 BFGS: 54 13:49:33 -62.286214 1.297537 BFGS: 55 13:49:33 -62.664453 1.406297 BFGS: 56 13:49:33 -63.094067 1.522114 BFGS: 57 13:49:33 -63.580697 1.643688 BFGS: 58 13:49:33 -64.130710 1.770145 BFGS: 59 13:49:33 -64.752219 1.901098 BFGS: 60 13:49:33 -65.456412 2.034899 BFGS: 61 13:49:33 -66.257518 2.161443 BFGS: 62 13:49:33 -67.164312 2.238404 BFGS: 63 13:49:33 -68.135371 2.119459 BFGS: 64 13:49:33 -68.935152 1.708879 BFGS: 65 13:49:33 -69.205445 2.534062 BFGS: 66 13:49:33 -69.453003 1.526468 BFGS: 67 13:49:33 -69.642065 1.254942 BFGS: 68 13:49:33 -69.717367 0.889976 BFGS: 69 13:49:33 -69.719267 0.894066 BFGS: 70 13:49:33 -69.763912 0.926863 BFGS: 71 13:49:33 -69.808083 0.933916 BFGS: 72 13:49:33 -69.852146 0.925631 BFGS: 73 13:49:33 -69.895952 0.906671 BFGS: 74 13:49:33 -69.939198 0.879630 BFGS: 75 13:49:33 -69.981545 0.846161 BFGS: 76 13:49:33 -70.022647 0.807427 BFGS: 77 13:49:33 -70.062174 0.764298 BFGS: 78 13:49:33 -70.099821 0.717452 BFGS: 79 13:49:33 -70.135311 0.667420 BFGS: 80 13:49:33 -70.168403 0.614617 BFGS: 81 13:49:33 -70.198886 0.559362 BFGS: 82 13:49:34 -70.226574 0.501891 BFGS: 83 13:49:34 -70.251307 0.442373 BFGS: 84 13:49:34 -70.272937 0.389114 BFGS: 85 13:49:34 -70.291334 0.336971 BFGS: 86 13:49:34 -70.306371 0.279840 BFGS: 87 13:49:34 -70.317926 0.217254 BFGS: 88 13:49:34 -70.325873 0.148112 BFGS: 89 13:49:34 -70.330075 0.069647 BFGS: 90 13:49:34 -70.330732 0.012038 BFGS: 91 13:49:34 -70.330734 0.005422 BFGS: 92 13:49:34 -70.330735 0.000063 BFGS: 93 13:49:34 -70.330735 0.000008 BFGS: 94 13:49:34 -70.330735 0.000000 Minimization converged after 94 steps. Maximum force component: 6.693345396454241e-09 eV/Angstrom Maximum stress component: 4.692973638195306e-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 4.78616410e-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 6.60457526e-31 2.03525182e-01] [1.00000000e+00 0.00000000e+00 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([[2.758385137900573, -9.381304970796194e-17, -3.1038029859686994e-15], [-1.3791925689502864, 2.388831602843343, 2.831659529509305e-15], [-3.9790774196461397e-14, 1.881094022835289e-14, 38.09303866966252]]) forces = [[ 6.99166049e-24 -3.30528003e-24 -6.69334540e-09] [-6.99165674e-24 3.30527815e-24 6.69334540e-09] [ 6.99165819e-24 -3.30528066e-24 -6.69334540e-09] [-6.99165971e-24 3.30528066e-24 6.69334540e-09] [ 6.99165892e-24 -3.30527898e-24 -6.69334540e-09] [-6.99165722e-24 3.30527898e-24 6.69334540e-09] [ 2.84950032e-24 -1.34708998e-24 -2.72793073e-09] [-2.84950661e-24 1.34709333e-24 2.72793073e-09] [ 2.84950129e-24 -1.34709081e-24 -2.72793073e-09] [-2.84950515e-24 1.34708998e-24 2.72793073e-09] [ 2.84950287e-24 -1.34709165e-24 -2.72793073e-09] [-2.84950491e-24 1.34708830e-24 2.72793073e-09]] stress = [ 4.69297364e-11 4.69297364e-11 -3.87722073e-11 -1.81577217e-26 3.26811574e-26 2.31242920e-26] energy per atom = -5.860894587344917 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0