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_002 ==== 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 13:49:40 68.745990 40.324438 BFGS: 1 13:49:40 62.799688 38.966302 BFGS: 2 13:49:40 57.054114 37.647870 BFGS: 3 13:49:40 51.503398 36.368012 BFGS: 4 13:49:40 46.141837 35.125631 BFGS: 5 13:49:40 40.963889 33.919660 BFGS: 6 13:49:40 35.964170 32.749066 BFGS: 7 13:49:40 31.137451 31.612841 BFGS: 8 13:49:40 26.478648 30.510011 BFGS: 9 13:49:40 21.982825 29.439626 BFGS: 10 13:49:40 17.645184 28.400766 BFGS: 11 13:49:40 13.461064 27.392535 BFGS: 12 13:49:40 9.425935 26.414065 BFGS: 13 13:49:40 5.535398 25.464512 BFGS: 14 13:49:40 1.785177 24.543054 BFGS: 15 13:49:40 -1.828883 23.648897 BFGS: 16 13:49:40 -5.310818 22.781265 BFGS: 17 13:49:40 -8.664551 21.939406 BFGS: 18 13:49:40 -11.893892 21.122591 BFGS: 19 13:49:41 -15.002545 20.330111 BFGS: 20 13:49:41 -17.994107 19.561274 BFGS: 21 13:49:41 -20.872076 18.815412 BFGS: 22 13:49:41 -23.639847 18.091873 BFGS: 23 13:49:41 -26.300722 17.390026 BFGS: 24 13:49:41 -28.857909 16.709255 BFGS: 25 13:49:41 -31.314523 16.048964 BFGS: 26 13:49:41 -33.673593 15.408573 BFGS: 27 13:49:41 -35.938061 14.787518 BFGS: 28 13:49:41 -38.110787 14.185251 BFGS: 29 13:49:41 -40.194549 13.601239 BFGS: 30 13:49:41 -42.192046 13.034967 BFGS: 31 13:49:41 -44.105901 12.485929 BFGS: 32 13:49:41 -45.938662 11.953640 BFGS: 33 13:49:41 -47.692806 11.437622 BFGS: 34 13:49:41 -49.370740 10.937416 BFGS: 35 13:49:41 -50.974799 10.452572 BFGS: 36 13:49:41 -52.507258 9.982656 BFGS: 37 13:49:41 -53.970321 9.527242 BFGS: 38 13:49:41 -55.366135 9.085920 BFGS: 39 13:49:41 -56.696782 8.658289 BFGS: 40 13:49:41 -57.964287 8.243961 BFGS: 41 13:49:41 -59.170616 7.842558 BFGS: 42 13:49:41 -60.317682 7.453711 BFGS: 43 13:49:41 -61.407340 7.077064 BFGS: 44 13:49:41 -62.441394 6.712270 BFGS: 45 13:49:41 -63.421597 6.358992 BFGS: 46 13:49:41 -64.349651 6.016901 BFGS: 47 13:49:41 -65.227210 5.685678 BFGS: 48 13:49:41 -66.055882 5.365014 BFGS: 49 13:49:41 -66.837227 5.054607 BFGS: 50 13:49:41 -67.572762 4.754165 BFGS: 51 13:49:41 -68.263961 4.463402 BFGS: 52 13:49:41 -68.912253 4.182043 BFGS: 53 13:49:41 -69.519030 3.909817 BFGS: 54 13:49:41 -70.085642 3.646464 BFGS: 55 13:49:41 -70.613400 3.391729 BFGS: 56 13:49:41 -71.103579 3.145365 BFGS: 57 13:49:41 -71.557416 2.907132 BFGS: 58 13:49:41 -71.976114 2.676796 BFGS: 59 13:49:42 -72.360839 2.454130 BFGS: 60 13:49:42 -72.712725 2.238913 BFGS: 61 13:49:42 -73.032874 2.030930 BFGS: 62 13:49:42 -73.322355 1.829974 BFGS: 63 13:49:42 -73.582207 1.635841 BFGS: 64 13:49:42 -73.813439 1.448333 BFGS: 65 13:49:42 -74.017029 1.267259 BFGS: 66 13:49:42 -74.193929 1.092433 BFGS: 67 13:49:42 -74.345062 0.923673 BFGS: 68 13:49:42 -74.471325 0.760803 BFGS: 69 13:49:42 -74.573589 0.603652 BFGS: 70 13:49:42 -74.652699 0.452053 BFGS: 71 13:49:42 -74.709475 0.305845 BFGS: 72 13:49:42 -74.744714 0.164869 BFGS: 73 13:49:42 -74.759189 0.028973 BFGS: 74 13:49:42 -74.759662 0.000643 BFGS: 75 13:49:42 -74.759663 0.000003 BFGS: 76 13:49:42 -74.759663 0.000000 Minimization converged after 76 steps. Maximum force component: 1.8171981946523424e-30 eV/Angstrom Maximum stress component: 2.1996955799099125e-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([[5.926779194364647, 1.026349159284659e-33, 1.0891503151720916e-32], [-7.465771001891193e-33, 5.926779194364647, -1.8038556185789074e-17], [1.6309263947958794e-32, -1.8038556185789105e-17, 5.926779194364647]]) forces = [[-2.96017629e-31 2.31335114e-31 -1.73501335e-31] [-1.04557384e-30 -1.01970083e-31 8.40111728e-31] [ 3.40914904e-31 -1.94808517e-31 -8.76638325e-31] [-3.04388307e-32 -1.89481721e-31 3.43958787e-31] [ 2.06984049e-31 1.94808517e-31 1.82632984e-31] [-1.08666626e-30 -5.04333377e-31 4.22719262e-31] [-3.89617033e-31 -1.94808517e-31 5.92912990e-49] [-2.43510646e-31 -7.30531938e-32 -6.08776615e-32] [ 1.67033084e-31 1.82632984e-31 1.49150271e-31] [ 2.55686178e-31 -1.67413569e-31 -9.55779285e-31] [-9.25340454e-31 4.87021292e-32 7.79234067e-31] [-3.57656261e-32 -5.06806532e-31 1.05013966e-31] [-2.34378997e-31 -5.32679538e-32 -4.04836449e-31] [-4.13968098e-31 -6.94005341e-31 -2.31335114e-31] [ 1.03948607e-30 6.42259328e-31 1.81719819e-30] [-2.26423121e-65 -1.94808517e-31 -9.74042583e-32]] stress = [-2.19969558e-11 -2.19969558e-11 -2.19969558e-11 -6.58321468e-27 5.84832789e-35 7.59174675e-51] energy per atom = -4.672478914604257 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0