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 14:57:44 68.745990 40.324435 BFGS: 1 14:57:44 62.799688 38.966299 BFGS: 2 14:57:44 57.054114 37.647867 BFGS: 3 14:57:44 51.503398 36.368009 BFGS: 4 14:57:44 46.141837 35.125628 BFGS: 5 14:57:44 40.963889 33.919658 BFGS: 6 14:57:44 35.964170 32.749063 BFGS: 7 14:57:44 31.137451 31.612839 BFGS: 8 14:57:44 26.478648 30.510009 BFGS: 9 14:57:44 21.982825 29.439624 BFGS: 10 14:57:44 17.645184 28.400764 BFGS: 11 14:57:44 13.461064 27.392533 BFGS: 12 14:57:44 9.425935 26.414063 BFGS: 13 14:57:44 5.535398 25.464510 BFGS: 14 14:57:44 1.785177 24.543052 BFGS: 15 14:57:44 -1.828883 23.648895 BFGS: 16 14:57:44 -5.310818 22.781263 BFGS: 17 14:57:44 -8.664551 21.939405 BFGS: 18 14:57:44 -11.893892 21.122590 BFGS: 19 14:57:44 -15.002545 20.330109 BFGS: 20 14:57:44 -17.994107 19.561272 BFGS: 21 14:57:44 -20.872076 18.815410 BFGS: 22 14:57:45 -23.639847 18.091871 BFGS: 23 14:57:45 -26.300722 17.390024 BFGS: 24 14:57:45 -28.857909 16.709254 BFGS: 25 14:57:45 -31.314523 16.048963 BFGS: 26 14:57:45 -33.673593 15.408572 BFGS: 27 14:57:45 -35.938061 14.787517 BFGS: 28 14:57:45 -38.110787 14.185250 BFGS: 29 14:57:45 -40.194549 13.601238 BFGS: 30 14:57:45 -42.192046 13.034966 BFGS: 31 14:57:45 -44.105901 12.485928 BFGS: 32 14:57:45 -45.938662 11.953639 BFGS: 33 14:57:45 -47.692806 11.437621 BFGS: 34 14:57:45 -49.370740 10.937415 BFGS: 35 14:57:45 -50.974799 10.452572 BFGS: 36 14:57:45 -52.507258 9.982655 BFGS: 37 14:57:46 -53.970321 9.527241 BFGS: 38 14:57:46 -55.366135 9.085919 BFGS: 39 14:57:46 -56.696782 8.658289 BFGS: 40 14:57:46 -57.964287 8.243961 BFGS: 41 14:57:46 -59.170616 7.842557 BFGS: 42 14:57:46 -60.317682 7.453710 BFGS: 43 14:57:46 -61.407340 7.077064 BFGS: 44 14:57:46 -62.441394 6.712270 BFGS: 45 14:57:46 -63.421597 6.358991 BFGS: 46 14:57:46 -64.349651 6.016900 BFGS: 47 14:57:46 -65.227210 5.685678 BFGS: 48 14:57:46 -66.055882 5.365014 BFGS: 49 14:57:46 -66.837227 5.054607 BFGS: 50 14:57:46 -67.572762 4.754164 BFGS: 51 14:57:46 -68.263961 4.463402 BFGS: 52 14:57:46 -68.912253 4.182042 BFGS: 53 14:57:46 -69.519030 3.909817 BFGS: 54 14:57:46 -70.085642 3.646464 BFGS: 55 14:57:46 -70.613400 3.391729 BFGS: 56 14:57:46 -71.103579 3.145365 BFGS: 57 14:57:46 -71.557416 2.907132 BFGS: 58 14:57:46 -71.976114 2.676796 BFGS: 59 14:57:46 -72.360839 2.454130 BFGS: 60 14:57:46 -72.712725 2.238913 BFGS: 61 14:57:46 -73.032874 2.030930 BFGS: 62 14:57:46 -73.322355 1.829974 BFGS: 63 14:57:46 -73.582207 1.635840 BFGS: 64 14:57:46 -73.813439 1.448333 BFGS: 65 14:57:46 -74.017029 1.267259 BFGS: 66 14:57:46 -74.193929 1.092433 BFGS: 67 14:57:46 -74.345062 0.923673 BFGS: 68 14:57:46 -74.471325 0.760803 BFGS: 69 14:57:46 -74.573589 0.603652 BFGS: 70 14:57:46 -74.652699 0.452053 BFGS: 71 14:57:46 -74.709475 0.305845 BFGS: 72 14:57:46 -74.744714 0.164869 BFGS: 73 14:57:47 -74.759189 0.028973 BFGS: 74 14:57:47 -74.759662 0.000643 BFGS: 75 14:57:47 -74.759663 0.000003 BFGS: 76 14:57:47 -74.759663 0.000000 Minimization converged after 76 steps. Maximum force component: 2.1550692157686194e-30 eV/Angstrom Maximum stress component: 2.199682698566672e-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, 1.2459876288402878e-32, 2.957278956650555e-32], [1.918156495978783e-33, 5.926779194364681, -4.075070553897173e-17], [7.720943930717225e-33, -4.075070553897169e-17, 5.926779194364681]]) forces = [[ 3.04388307e-31 -4.87021292e-31 3.16563840e-31] [ 3.71353735e-31 -2.43510646e-31 -3.89617033e-31] [ 3.40914904e-31 5.84425550e-31 -1.21755323e-30] [-4.87021292e-32 8.52287260e-32 9.74042583e-32] [-3.65265969e-31 1.36365962e-30 1.33930855e-30] [-7.85321833e-31 -6.69654276e-32 7.12268639e-31] [-1.02274471e-30 1.12014897e-30 -6.81829808e-31] [ 8.03585131e-31 -2.19159581e-31 2.43510646e-31] [ 2.61773944e-31 1.55846813e-30 1.69544287e-30] [ 1.94808517e-31 1.02274471e-30 -6.57478744e-31] [ 5.35723421e-31 -1.94808517e-31 -3.40914904e-31] [-9.07077156e-31 2.19159581e-31 -2.43510646e-32] [ 5.84425550e-31 -4.99196824e-31 4.87021292e-31] [-3.65265969e-31 4.38319163e-31 -3.89617033e-31] [ 3.16563840e-31 -5.35723421e-31 -2.15506922e-30] [ 7.79234067e-31 -3.89617033e-31 5.84425550e-31]] stress = [-2.19968270e-11 -2.19968270e-11 -2.19968270e-11 -4.50704540e-27 1.88874988e-59 -5.74697528e-61] energy per atom = -4.67247891460426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0