element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 16:04:46 68.745990 40.324435 BFGS: 1 16:04:46 62.799688 38.966299 BFGS: 2 16:04:46 57.054114 37.647867 BFGS: 3 16:04:47 51.503398 36.368009 BFGS: 4 16:04:47 46.141837 35.125628 BFGS: 5 16:04:47 40.963889 33.919658 BFGS: 6 16:04:48 35.964170 32.749063 BFGS: 7 16:04:48 31.137451 31.612839 BFGS: 8 16:04:48 26.478648 30.510009 BFGS: 9 16:04:48 21.982825 29.439624 BFGS: 10 16:04:49 17.645184 28.400764 BFGS: 11 16:04:49 13.461064 27.392533 BFGS: 12 16:04:49 9.425935 26.414063 BFGS: 13 16:04:49 5.535398 25.464510 BFGS: 14 16:04:49 1.785177 24.543052 BFGS: 15 16:04:50 -1.828883 23.648895 BFGS: 16 16:04:50 -5.310818 22.781263 BFGS: 17 16:04:50 -8.664551 21.939405 BFGS: 18 16:04:50 -11.893892 21.122590 BFGS: 19 16:04:50 -15.002545 20.330109 BFGS: 20 16:04:51 -17.994107 19.561272 BFGS: 21 16:04:51 -20.872076 18.815410 BFGS: 22 16:04:51 -23.639847 18.091871 BFGS: 23 16:04:51 -26.300722 17.390024 BFGS: 24 16:04:52 -28.857909 16.709254 BFGS: 25 16:04:52 -31.314523 16.048963 BFGS: 26 16:04:52 -33.673593 15.408572 BFGS: 27 16:04:53 -35.938061 14.787517 BFGS: 28 16:04:53 -38.110787 14.185250 BFGS: 29 16:04:53 -40.194549 13.601238 BFGS: 30 16:04:54 -42.192046 13.034966 BFGS: 31 16:04:54 -44.105901 12.485928 BFGS: 32 16:04:54 -45.938662 11.953639 BFGS: 33 16:04:55 -47.692806 11.437621 BFGS: 34 16:04:55 -49.370740 10.937415 BFGS: 35 16:04:55 -50.974799 10.452572 BFGS: 36 16:04:55 -52.507258 9.982655 BFGS: 37 16:04:56 -53.970321 9.527241 BFGS: 38 16:04:56 -55.366135 9.085919 BFGS: 39 16:04:56 -56.696782 8.658289 BFGS: 40 16:04:56 -57.964287 8.243961 BFGS: 41 16:04:56 -59.170616 7.842557 BFGS: 42 16:04:56 -60.317682 7.453710 BFGS: 43 16:04:57 -61.407340 7.077064 BFGS: 44 16:04:57 -62.441394 6.712270 BFGS: 45 16:04:57 -63.421597 6.358991 BFGS: 46 16:04:57 -64.349651 6.016900 BFGS: 47 16:04:58 -65.227210 5.685678 BFGS: 48 16:04:58 -66.055882 5.365014 BFGS: 49 16:04:58 -66.837227 5.054607 BFGS: 50 16:04:58 -67.572762 4.754164 BFGS: 51 16:04:58 -68.263961 4.463402 BFGS: 52 16:04:58 -68.912253 4.182042 BFGS: 53 16:04:58 -69.519030 3.909817 BFGS: 54 16:04:58 -70.085642 3.646464 BFGS: 55 16:04:58 -70.613400 3.391729 BFGS: 56 16:04:59 -71.103579 3.145365 BFGS: 57 16:04:59 -71.557416 2.907132 BFGS: 58 16:04:59 -71.976114 2.676796 BFGS: 59 16:04:59 -72.360839 2.454130 BFGS: 60 16:04:59 -72.712725 2.238913 BFGS: 61 16:04:59 -73.032874 2.030930 BFGS: 62 16:04:59 -73.322355 1.829974 BFGS: 63 16:04:59 -73.582207 1.635840 BFGS: 64 16:04:59 -73.813439 1.448333 BFGS: 65 16:04:59 -74.017029 1.267259 BFGS: 66 16:04:59 -74.193929 1.092433 BFGS: 67 16:04:59 -74.345062 0.923673 BFGS: 68 16:04:59 -74.471325 0.760803 BFGS: 69 16:04:59 -74.573589 0.603652 BFGS: 70 16:04:59 -74.652699 0.452053 BFGS: 71 16:04:59 -74.709475 0.305845 BFGS: 72 16:04:59 -74.744714 0.164869 BFGS: 73 16:04:59 -74.759189 0.028973 BFGS: 74 16:04:59 -74.759662 0.000643 BFGS: 75 16:04:59 -74.759663 0.000003 BFGS: 76 16:05:00 -74.759663 0.000000 Minimization converged after 76 steps. Maximum force component: 5.357234208690353e-31 eV/Angstrom Maximum stress component: 2.1997513367637044e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[5.926779194364681, -1.4633387724922821e-32, 5.988762568125765e-32], [-6.1523940900049076e-33, 5.926779194364681, 4.124298385394953e-18], [5.271110755098973e-33, 4.124298385395062e-18, 5.926779194364681]]) forces = [[ 1.94808517e-31 -9.74042583e-32 3.40914904e-31] [-1.94808517e-31 1.70457452e-31 -1.94808517e-31] [-5.76615263e-65 -1.94808517e-31 -2.92212775e-31] [-2.43510646e-32 4.87021292e-32 4.87021292e-32] [-2.92212775e-31 -2.92212775e-31 2.92212775e-31] [ 2.67861710e-31 -4.38319163e-31 2.43510646e-31] [ 3.62088526e-65 -2.43510646e-31 -2.43510646e-31] [-9.74042583e-32 -3.89617033e-31 3.89617033e-31] [-1.94808517e-31 -2.92212775e-31 3.89617033e-31] [-3.65265969e-31 2.92212775e-31 -1.70457452e-31] [ 1.46106388e-31 2.92212775e-31 -1.46106388e-31] [-2.43510646e-32 3.40914904e-31 1.94808517e-31] [ 4.38319163e-31 -4.13968098e-31 4.62670227e-31] [-2.92212775e-31 -1.94808517e-31 3.89617033e-31] [ 7.30531938e-32 -4.87021292e-32 4.13968098e-31] [ 4.87021292e-32 -9.74042583e-32 5.35723421e-31]] stress = [-2.19975134e-11 -2.19975134e-11 -2.19975134e-11 -8.85812801e-27 1.57043947e-59 -4.56602867e-60] energy per atom = -4.672478914604256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0