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 16:42:36 68.745990 40.3244 BFGS: 1 16:42:36 62.799688 38.9663 BFGS: 2 16:42:36 57.054114 37.6479 BFGS: 3 16:42:36 51.503398 36.3680 BFGS: 4 16:42:36 46.141837 35.1256 BFGS: 5 16:42:36 40.963889 33.9197 BFGS: 6 16:42:36 35.964170 32.7491 BFGS: 7 16:42:36 31.137451 31.6128 BFGS: 8 16:42:36 26.478648 30.5100 BFGS: 9 16:42:36 21.982825 29.4396 BFGS: 10 16:42:36 17.645184 28.4008 BFGS: 11 16:42:36 13.461064 27.3925 BFGS: 12 16:42:36 9.425935 26.4141 BFGS: 13 16:42:36 5.535398 25.4645 BFGS: 14 16:42:36 1.785177 24.5431 BFGS: 15 16:42:36 -1.828883 23.6489 BFGS: 16 16:42:36 -5.310818 22.7813 BFGS: 17 16:42:36 -8.664551 21.9394 BFGS: 18 16:42:36 -11.893892 21.1226 BFGS: 19 16:42:36 -15.002545 20.3301 BFGS: 20 16:42:36 -17.994107 19.5613 BFGS: 21 16:42:36 -20.872076 18.8154 BFGS: 22 16:42:36 -23.639847 18.0919 BFGS: 23 16:42:37 -26.300722 17.3900 BFGS: 24 16:42:37 -28.857909 16.7093 BFGS: 25 16:42:37 -31.314523 16.0490 BFGS: 26 16:42:37 -33.673593 15.4086 BFGS: 27 16:42:37 -35.938061 14.7875 BFGS: 28 16:42:37 -38.110787 14.1852 BFGS: 29 16:42:37 -40.194549 13.6012 BFGS: 30 16:42:37 -42.192046 13.0350 BFGS: 31 16:42:37 -44.105901 12.4859 BFGS: 32 16:42:37 -45.938662 11.9536 BFGS: 33 16:42:37 -47.692806 11.4376 BFGS: 34 16:42:37 -49.370740 10.9374 BFGS: 35 16:42:37 -50.974799 10.4526 BFGS: 36 16:42:37 -52.507258 9.9827 BFGS: 37 16:42:37 -53.970321 9.5272 BFGS: 38 16:42:37 -55.366135 9.0859 BFGS: 39 16:42:37 -56.696782 8.6583 BFGS: 40 16:42:37 -57.964287 8.2440 BFGS: 41 16:42:37 -59.170616 7.8426 BFGS: 42 16:42:37 -60.317682 7.4537 BFGS: 43 16:42:37 -61.407340 7.0771 BFGS: 44 16:42:37 -62.441394 6.7123 BFGS: 45 16:42:37 -63.421597 6.3590 BFGS: 46 16:42:37 -64.349651 6.0169 BFGS: 47 16:42:37 -65.227210 5.6857 BFGS: 48 16:42:37 -66.055882 5.3650 BFGS: 49 16:42:37 -66.837227 5.0546 BFGS: 50 16:42:37 -67.572762 4.7542 BFGS: 51 16:42:37 -68.263961 4.4634 BFGS: 52 16:42:37 -68.912253 4.1820 BFGS: 53 16:42:37 -69.519030 3.9098 BFGS: 54 16:42:37 -70.085642 3.6465 BFGS: 55 16:42:37 -70.613400 3.3917 BFGS: 56 16:42:37 -71.103579 3.1454 BFGS: 57 16:42:37 -71.557416 2.9071 BFGS: 58 16:42:37 -71.976114 2.6768 BFGS: 59 16:42:37 -72.360839 2.4541 BFGS: 60 16:42:37 -72.712725 2.2389 BFGS: 61 16:42:37 -73.032874 2.0309 BFGS: 62 16:42:37 -73.322355 1.8300 BFGS: 63 16:42:37 -73.582207 1.6358 BFGS: 64 16:42:37 -73.813439 1.4483 BFGS: 65 16:42:38 -74.017029 1.2673 BFGS: 66 16:42:38 -74.193929 1.0924 BFGS: 67 16:42:38 -74.345062 0.9237 BFGS: 68 16:42:38 -74.471325 0.7608 BFGS: 69 16:42:38 -74.573589 0.6037 BFGS: 70 16:42:38 -74.652699 0.4521 BFGS: 71 16:42:38 -74.709475 0.3058 BFGS: 72 16:42:38 -74.744714 0.1649 BFGS: 73 16:42:38 -74.759189 0.0290 BFGS: 74 16:42:38 -74.759662 0.0006 BFGS: 75 16:42:38 -74.759663 0.0000 BFGS: 76 16:42:38 -74.759663 0.0000 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