element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 15:58:27 -10.153610 1.8063 BFGS: 1 15:58:28 -8.771086 10.1447 BFGS: 2 15:58:28 -10.175094 1.3507 BFGS: 3 15:58:28 -9.971093 4.0521 BFGS: 4 15:58:28 -10.193721 0.3665 BFGS: 5 15:58:28 -10.147396 1.6602 BFGS: 6 15:58:28 -10.195762 0.0967 BFGS: 7 15:58:28 -10.195846 0.0920 BFGS: 8 15:58:28 -10.196481 0.0867 BFGS: 9 15:58:28 -10.196141 0.3410 BFGS: 10 15:58:28 -10.197875 0.0647 BFGS: 11 15:58:28 -10.197971 0.0246 BFGS: 12 15:58:28 -10.198078 0.0342 BFGS: 13 15:58:28 -10.198125 0.0321 BFGS: 14 15:58:28 -10.198150 0.0106 BFGS: 15 15:58:28 -10.198158 0.0117 BFGS: 16 15:58:28 -10.198172 0.0198 BFGS: 17 15:58:28 -10.198206 0.0446 BFGS: 18 15:58:28 -10.198292 0.0831 BFGS: 19 15:58:28 -10.198493 0.1352 BFGS: 20 15:58:28 -10.198895 0.1856 BFGS: 21 15:58:28 -10.199464 0.1842 BFGS: 22 15:58:28 -10.199881 0.0990 BFGS: 23 15:58:28 -10.199991 0.0207 BFGS: 24 15:58:28 -10.200000 0.0007 BFGS: 25 15:58:28 -10.200000 0.0002 BFGS: 26 15:58:28 -10.200000 0.0001 BFGS: 27 15:58:28 -10.200000 0.0001 BFGS: 28 15:58:28 -10.200000 0.0000 BFGS: 29 15:58:28 -10.200000 0.0000 BFGS: 30 15:58:28 -10.200000 0.0000 BFGS: 31 15:58:28 -10.200000 0.0000 BFGS: 32 15:58:28 -10.200000 0.0000 Minimization converged after 32 steps. Maximum force component: 1.6387831832294832e-09 eV/Angstrom Maximum stress component: 2.253410877414421e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.35217074e-35 0.00000000e+00 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576100e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.0826991811952382, -2.334068181068918e-18, 2.1189438724187463e-16], [-1.5413495905976191, 2.669695803140564, 4.342153917639594e-16], [2.5958172511940902e-15, 7.862251233549523e-15, 37.75520012209612]]) forces = [[ 2.42269837e-26 7.33790611e-26 3.52372502e-10] [ 2.42269837e-26 7.33790611e-26 3.52372502e-10] [ 2.42277943e-26 7.33781250e-26 3.52372502e-10] [ 5.20801870e-26 1.57753901e-25 7.57534184e-10] [ 5.20812678e-26 1.57751093e-25 7.57534184e-10] [ 5.20834295e-26 1.57751093e-25 7.57534184e-10] [ 8.74825208e-26 2.64968405e-25 1.27240085e-09] [ 8.74825208e-26 2.64968405e-25 1.27240085e-09] [ 8.74846824e-26 2.64966533e-25 1.27240085e-09] [ 4.70739880e-27 1.42915186e-26 6.85931312e-11] [ 4.70739880e-27 1.42915186e-26 6.85931312e-11] [ 4.70739880e-27 1.42915186e-26 6.85931312e-11] [ 1.12671654e-25 3.41265850e-25 1.63878318e-09] [ 1.12672735e-25 3.41264914e-25 1.63878318e-09] [ 1.12672735e-25 3.41264914e-25 1.63878318e-09] [ 2.39430427e-26 7.25527329e-26 3.48368445e-10] [ 2.39430427e-26 7.25527329e-26 3.48368445e-10] [ 2.39430427e-26 7.25527329e-26 3.48368445e-10] [-8.72902350e-26 -2.64386007e-25 -1.26960413e-09] [-8.72902350e-26 -2.64386007e-25 -1.26960413e-09] [-8.72910456e-26 -2.64385071e-25 -1.26960413e-09] [-1.07921589e-26 -3.27042953e-26 -1.57030833e-10] [-1.07943205e-26 -3.27042953e-26 -1.57030833e-10] [-1.07932397e-26 -3.27033593e-26 -1.57030833e-10] [-1.09214496e-25 -3.30791363e-25 -1.58848830e-09] [-1.09214766e-25 -3.30791363e-25 -1.58848830e-09] [-1.09214766e-25 -3.30791363e-25 -1.58848830e-09] [-9.78319204e-26 -2.96314826e-25 -1.42292903e-09] [-9.78319204e-26 -2.96314826e-25 -1.42292903e-09] [-9.78319204e-26 -2.96314826e-25 -1.42292903e-09]] stress = [-2.25341088e-11 -2.25341088e-11 1.84530233e-11 -7.15108970e-26 1.25802360e-25 4.62753672e-27] energy per atom = -0.3400000000065689 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0