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 16:42:23 68.745990 40.3244 BFGS: 1 16:42:23 62.799688 38.9663 BFGS: 2 16:42:23 57.054114 37.6479 BFGS: 3 16:42:23 51.503398 36.3680 BFGS: 4 16:42:23 46.141837 35.1256 BFGS: 5 16:42:23 40.963889 33.9197 BFGS: 6 16:42:24 35.964170 32.7491 BFGS: 7 16:42:24 31.137451 31.6128 BFGS: 8 16:42:24 26.478648 30.5100 BFGS: 9 16:42:24 21.982825 29.4396 BFGS: 10 16:42:24 17.645184 28.4008 BFGS: 11 16:42:24 13.461064 27.3925 BFGS: 12 16:42:24 9.425935 26.4141 BFGS: 13 16:42:24 5.535398 25.4645 BFGS: 14 16:42:24 1.785177 24.5431 BFGS: 15 16:42:24 -1.828883 23.6489 BFGS: 16 16:42:25 -5.310818 22.7813 BFGS: 17 16:42:25 -8.664551 21.9394 BFGS: 18 16:42:25 -11.893892 21.1226 BFGS: 19 16:42:25 -15.002545 20.3301 BFGS: 20 16:42:25 -17.994107 19.5613 BFGS: 21 16:42:25 -20.872076 18.8154 BFGS: 22 16:42:25 -23.639847 18.0919 BFGS: 23 16:42:25 -26.300722 17.3900 BFGS: 24 16:42:25 -28.857909 16.7093 BFGS: 25 16:42:25 -31.314523 16.0490 BFGS: 26 16:42:26 -33.673593 15.4086 BFGS: 27 16:42:26 -35.938061 14.7875 BFGS: 28 16:42:26 -38.110787 14.1853 BFGS: 29 16:42:26 -40.194549 13.6012 BFGS: 30 16:42:26 -42.192046 13.0350 BFGS: 31 16:42:26 -44.105901 12.4859 BFGS: 32 16:42:26 -45.938662 11.9536 BFGS: 33 16:42:26 -47.692806 11.4376 BFGS: 34 16:42:26 -49.370740 10.9374 BFGS: 35 16:42:26 -50.974799 10.4526 BFGS: 36 16:42:26 -52.507258 9.9827 BFGS: 37 16:42:26 -53.970321 9.5272 BFGS: 38 16:42:26 -55.366135 9.0859 BFGS: 39 16:42:26 -56.696782 8.6583 BFGS: 40 16:42:26 -57.964287 8.2440 BFGS: 41 16:42:26 -59.170616 7.8426 BFGS: 42 16:42:26 -60.317682 7.4537 BFGS: 43 16:42:26 -61.407340 7.0771 BFGS: 44 16:42:26 -62.441394 6.7123 BFGS: 45 16:42:26 -63.421597 6.3590 BFGS: 46 16:42:26 -64.349651 6.0169 BFGS: 47 16:42:26 -65.227210 5.6857 BFGS: 48 16:42:26 -66.055882 5.3650 BFGS: 49 16:42:26 -66.837227 5.0546 BFGS: 50 16:42:26 -67.572762 4.7542 BFGS: 51 16:42:27 -68.263961 4.4634 BFGS: 52 16:42:27 -68.912253 4.1820 BFGS: 53 16:42:27 -69.519030 3.9098 BFGS: 54 16:42:27 -70.085642 3.6465 BFGS: 55 16:42:27 -70.613400 3.3917 BFGS: 56 16:42:27 -71.103579 3.1454 BFGS: 57 16:42:27 -71.557416 2.9071 BFGS: 58 16:42:27 -71.976114 2.6768 BFGS: 59 16:42:27 -72.360839 2.4541 BFGS: 60 16:42:27 -72.712725 2.2389 BFGS: 61 16:42:27 -73.032874 2.0309 BFGS: 62 16:42:27 -73.322355 1.8300 BFGS: 63 16:42:27 -73.582207 1.6358 BFGS: 64 16:42:27 -73.813439 1.4483 BFGS: 65 16:42:27 -74.017029 1.2673 BFGS: 66 16:42:27 -74.193929 1.0924 BFGS: 67 16:42:27 -74.345062 0.9237 BFGS: 68 16:42:27 -74.471325 0.7608 BFGS: 69 16:42:27 -74.573589 0.6037 BFGS: 70 16:42:27 -74.652699 0.4521 BFGS: 71 16:42:27 -74.709475 0.3058 BFGS: 72 16:42:27 -74.744714 0.1649 BFGS: 73 16:42:27 -74.759189 0.0290 BFGS: 74 16:42:27 -74.759662 0.0006 BFGS: 75 16:42:27 -74.759663 0.0000 BFGS: 76 16:42:27 -74.759663 0.0000 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