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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== 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 14:58:14 68.745990 40.324438 BFGS: 1 14:58:14 62.799688 38.966302 BFGS: 2 14:58:14 57.054114 37.647870 BFGS: 3 14:58:14 51.503398 36.368012 BFGS: 4 14:58:15 46.141837 35.125631 BFGS: 5 14:58:15 40.963889 33.919660 BFGS: 6 14:58:15 35.964170 32.749066 BFGS: 7 14:58:15 31.137451 31.612841 BFGS: 8 14:58:15 26.478648 30.510011 BFGS: 9 14:58:15 21.982825 29.439626 BFGS: 10 14:58:15 17.645184 28.400766 BFGS: 11 14:58:15 13.461064 27.392535 BFGS: 12 14:58:15 9.425935 26.414065 BFGS: 13 14:58:15 5.535398 25.464512 BFGS: 14 14:58:15 1.785177 24.543054 BFGS: 15 14:58:15 -1.828883 23.648897 BFGS: 16 14:58:15 -5.310818 22.781265 BFGS: 17 14:58:15 -8.664551 21.939406 BFGS: 18 14:58:15 -11.893892 21.122591 BFGS: 19 14:58:15 -15.002545 20.330111 BFGS: 20 14:58:15 -17.994107 19.561274 BFGS: 21 14:58:15 -20.872076 18.815412 BFGS: 22 14:58:15 -23.639847 18.091873 BFGS: 23 14:58:15 -26.300722 17.390026 BFGS: 24 14:58:15 -28.857909 16.709255 BFGS: 25 14:58:15 -31.314523 16.048964 BFGS: 26 14:58:15 -33.673593 15.408573 BFGS: 27 14:58:15 -35.938061 14.787518 BFGS: 28 14:58:15 -38.110787 14.185251 BFGS: 29 14:58:15 -40.194549 13.601239 BFGS: 30 14:58:15 -42.192046 13.034967 BFGS: 31 14:58:15 -44.105901 12.485929 BFGS: 32 14:58:15 -45.938662 11.953640 BFGS: 33 14:58:15 -47.692806 11.437622 BFGS: 34 14:58:15 -49.370740 10.937416 BFGS: 35 14:58:15 -50.974799 10.452572 BFGS: 36 14:58:15 -52.507258 9.982656 BFGS: 37 14:58:15 -53.970321 9.527242 BFGS: 38 14:58:15 -55.366135 9.085920 BFGS: 39 14:58:15 -56.696782 8.658289 BFGS: 40 14:58:15 -57.964287 8.243961 BFGS: 41 14:58:15 -59.170616 7.842558 BFGS: 42 14:58:15 -60.317682 7.453711 BFGS: 43 14:58:15 -61.407340 7.077064 BFGS: 44 14:58:15 -62.441394 6.712270 BFGS: 45 14:58:15 -63.421597 6.358992 BFGS: 46 14:58:16 -64.349651 6.016901 BFGS: 47 14:58:16 -65.227210 5.685678 BFGS: 48 14:58:16 -66.055882 5.365014 BFGS: 49 14:58:16 -66.837227 5.054607 BFGS: 50 14:58:16 -67.572762 4.754165 BFGS: 51 14:58:16 -68.263961 4.463402 BFGS: 52 14:58:16 -68.912253 4.182043 BFGS: 53 14:58:16 -69.519030 3.909817 BFGS: 54 14:58:16 -70.085642 3.646464 BFGS: 55 14:58:16 -70.613400 3.391729 BFGS: 56 14:58:16 -71.103579 3.145365 BFGS: 57 14:58:16 -71.557416 2.907132 BFGS: 58 14:58:16 -71.976114 2.676796 BFGS: 59 14:58:16 -72.360839 2.454130 BFGS: 60 14:58:16 -72.712725 2.238913 BFGS: 61 14:58:16 -73.032874 2.030930 BFGS: 62 14:58:16 -73.322355 1.829974 BFGS: 63 14:58:16 -73.582207 1.635841 BFGS: 64 14:58:16 -73.813439 1.448333 BFGS: 65 14:58:16 -74.017029 1.267259 BFGS: 66 14:58:16 -74.193929 1.092433 BFGS: 67 14:58:16 -74.345062 0.923673 BFGS: 68 14:58:16 -74.471325 0.760803 BFGS: 69 14:58:16 -74.573589 0.603652 BFGS: 70 14:58:16 -74.652699 0.452053 BFGS: 71 14:58:16 -74.709475 0.305845 BFGS: 72 14:58:16 -74.744714 0.164869 BFGS: 73 14:58:16 -74.759189 0.028973 BFGS: 74 14:58:16 -74.759662 0.000643 BFGS: 75 14:58:16 -74.759663 0.000003 BFGS: 76 14:58:16 -74.759663 0.000000 Minimization converged after 76 steps. Maximum force component: 2.6299149751752498e-30 eV/Angstrom Maximum stress component: 2.1997299230383672e-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([[5.926779194364648, 4.257897103546427e-33, 1.554817804483049e-33], [-8.1875930004853e-33, 5.926779194364648, -8.938545628810437e-18], [-1.2591138133498892e-33, -8.938545628810417e-18, 5.926779194364648]]) forces = [[-9.74042583e-32 -3.89617033e-31 4.87021292e-31] [-9.74042583e-31 9.74042583e-32 3.89617033e-31] [-1.16885110e-30 -1.94808517e-31 7.79234067e-31] [-1.94808517e-31 1.94808517e-31 1.94808517e-31] [ 7.79234067e-31 4.87021292e-32 -9.25340454e-31] [ 5.84425550e-31 4.87021292e-31 4.87021292e-31] [-4.44406929e-31 -3.10476073e-31 4.87021292e-32] [ 4.87021292e-32 -4.87021292e-31 3.89617033e-31] [ 7.79234067e-31 9.74042583e-32 -7.79234067e-31] [-4.87021292e-31 3.89617033e-31 -9.74042583e-31] [-1.16885110e-30 2.76993360e-31 3.77441501e-31] [-9.74042583e-32 9.74042583e-32 2.92212775e-31] [-9.74042583e-32 -6.81829808e-31 2.92212775e-31] [-3.40914904e-31 6.33127679e-31 1.94808517e-31] [-1.94808517e-31 -2.62991498e-30 9.74042583e-32] [-3.04388307e-32 -7.30531938e-31 5.28113713e-31]] stress = [-2.19972992e-11 -2.19972992e-11 -2.19972992e-11 -2.15064898e-28 -7.59641305e-47 1.01597085e-59] 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