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: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 16:42:02 11.207699 7.7936 BFGS: 1 16:42:02 10.048766 7.6599 BFGS: 2 16:42:02 8.909441 7.5322 BFGS: 3 16:42:02 7.788791 7.4109 BFGS: 4 16:42:02 6.685819 7.2965 BFGS: 5 16:42:02 5.599458 7.1896 BFGS: 6 16:42:02 4.528553 7.0906 BFGS: 7 16:42:02 3.471854 7.0003 BFGS: 8 16:42:02 2.427997 6.9195 BFGS: 9 16:42:02 1.395493 6.8491 BFGS: 10 16:42:02 0.372705 6.7901 BFGS: 11 16:42:02 -0.642165 6.7437 BFGS: 12 16:42:02 -1.651103 6.7112 BFGS: 13 16:42:02 -2.656297 6.6940 BFGS: 14 16:42:02 -3.660164 6.6938 BFGS: 15 16:42:02 -4.665374 6.7123 BFGS: 16 16:42:03 -5.674872 6.7513 BFGS: 17 16:42:03 -6.691903 6.8131 BFGS: 18 16:42:03 -7.720033 6.8997 BFGS: 19 16:42:03 -8.763173 7.0136 BFGS: 20 16:42:03 -9.825592 7.1572 BFGS: 21 16:42:03 -10.911940 7.3330 BFGS: 22 16:42:03 -12.027245 7.5437 BFGS: 23 16:42:03 -13.176921 7.7917 BFGS: 24 16:42:03 -14.366753 8.0795 BFGS: 25 16:42:03 -15.602875 8.4093 BFGS: 26 16:42:03 -16.891726 8.7828 BFGS: 27 16:42:03 -18.239990 9.2016 BFGS: 28 16:42:03 -19.654510 9.6663 BFGS: 29 16:42:03 -21.142174 10.1768 BFGS: 30 16:42:03 -22.709760 10.7316 BFGS: 31 16:42:03 -24.363755 11.3283 BFGS: 32 16:42:03 -26.110118 11.9623 BFGS: 33 16:42:03 -27.954000 12.6273 BFGS: 34 16:42:03 -29.899414 13.3144 BFGS: 35 16:42:03 -31.948850 14.0121 BFGS: 36 16:42:03 -34.102828 14.7056 BFGS: 37 16:42:03 -36.359408 15.3767 BFGS: 38 16:42:03 -38.713646 16.0037 BFGS: 39 16:42:03 -41.157013 16.5605 BFGS: 40 16:42:03 -43.676792 17.0172 BFGS: 41 16:42:03 -46.255466 17.3398 BFGS: 42 16:42:03 -48.870138 17.4906 BFGS: 43 16:42:03 -51.492009 17.4287 BFGS: 44 16:42:03 -54.085951 17.1109 BFGS: 45 16:42:03 -56.610250 16.4927 BFGS: 46 16:42:03 -59.016547 15.5303 BFGS: 47 16:42:03 -61.250061 14.1824 BFGS: 48 16:42:03 -63.250154 12.4126 BFGS: 49 16:42:03 -64.951301 10.1925 BFGS: 50 16:42:03 -66.284528 7.5052 BFGS: 51 16:42:03 -67.179357 4.3483 BFGS: 52 16:42:03 -67.566301 0.7378 BFGS: 53 16:42:03 -67.576845 0.0528 BFGS: 54 16:42:04 -67.576898 0.0005 BFGS: 55 16:42:04 -67.576898 0.0000 BFGS: 56 16:42:04 -67.576898 0.0000 Minimization converged after 56 steps. Maximum force component: 3.687823869943009e-30 eV/Angstrom Maximum stress component: 2.9149226507515557e-13 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([[5.609846570723096, -7.03318662103543e-33, 1.3339098375056655e-32], [-1.572045861212456e-32, 5.609846570723096, -5.849263630058105e-17], [-2.575106356024971e-32, -5.849263630058102e-17, 5.609846570723096]]) forces = [[ 6.53032561e-63 -2.02830313e-30 -1.84391193e-31] [-1.84391193e-31 2.67367231e-30 -3.68782387e-31] [ 1.53241933e-62 -1.84391193e-30 -2.21269432e-30] [-1.79781414e-30 4.60977984e-31 1.65952074e-30] [-1.84391193e-30 -1.33683615e-30 -3.91831286e-31] [-9.21955967e-31 3.51495713e-30 -1.29073835e-30] [ 9.21955967e-31 -2.76586790e-30 2.88390963e-47] [ 7.26040324e-31 -9.21955967e-31 -2.22421877e-30] [-1.84391193e-30 -1.19854276e-30 4.60977984e-32] [ 1.72866744e-30 -1.10634716e-30 2.21269432e-30] [-1.29073835e-30 3.68782387e-30 -3.84521284e-47] [-2.76586790e-30 7.37564774e-31 -2.62757451e-30] [-8.29760371e-31 -2.21269432e-30 -5.53173580e-31] [ 1.10634716e-30 1.92260642e-48 -1.84391193e-31] [ 2.21269432e-30 -9.21955967e-32 -3.68782387e-31] [ 1.84391193e-31 -7.37564774e-31 -1.29073835e-30]] stress = [ 2.91492265e-13 2.91492265e-13 2.91492265e-13 -3.63020072e-29 3.26390302e-35 -3.53088853e-52] energy per atom = -4.223556145027075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0