element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:33:25 -117.530448 0.4452 BFGS: 1 14:33:25 -117.537968 0.2776 BFGS: 2 14:33:25 -117.541450 0.1375 BFGS: 3 14:33:25 -117.542756 0.1005 BFGS: 4 14:33:25 -117.543564 0.0961 BFGS: 5 14:33:25 -117.543859 0.0881 BFGS: 6 14:33:25 -117.544369 0.0748 BFGS: 7 14:33:25 -117.545601 0.1070 BFGS: 8 14:33:25 -117.546279 0.0815 BFGS: 9 14:33:26 -117.546485 0.0225 BFGS: 10 14:33:26 -117.546499 0.0022 BFGS: 11 14:33:26 -117.546499 0.0014 BFGS: 12 14:33:26 -117.546499 0.0014 BFGS: 13 14:33:26 -117.546500 0.0011 BFGS: 14 14:33:26 -117.546500 0.0009 BFGS: 15 14:33:26 -117.546500 0.0004 BFGS: 16 14:33:26 -117.546500 0.0001 BFGS: 17 14:33:26 -117.546500 0.0000 BFGS: 18 14:33:26 -117.546500 0.0000 BFGS: 19 14:33:26 -117.546500 0.0000 BFGS: 20 14:33:26 -117.546500 0.0000 Minimization converged after 20 steps. Maximum force component: 2.1900961095591e-10 eV/Angstrom Maximum stress component: 4.133397884505004e-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 = [[0.00000000e+00 2.49438639e-35 4.68750000e-02] [9.81942242e-36 6.55149742e-36 5.46875000e-01] [0.00000000e+00 0.00000000e+00 9.53125000e-01] [0.00000000e+00 0.00000000e+00 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.5261863040644603, 1.662248000159011e-19, 3.760120693667566e-36], [-1.2630931520322302, 2.187741514012143, 7.534968351519484e-36], [2.5127915570076376e-35, 7.238569938090973e-35, 16.50097984030868]]) forces = [[ 1.66067468e-31 9.60751684e-46 2.19009611e-10] [-3.32134936e-31 9.60718902e-46 2.19009611e-10] [ 1.24550601e-31 -2.15727969e-31 -2.19009611e-10] [-8.30337339e-32 2.87637292e-31 -2.19009611e-10] [ 4.98202404e-31 -5.75274584e-31 -7.99266404e-11] [-2.49101202e-31 -1.43818646e-31 -7.99266404e-11] [ 8.30337339e-32 1.43818646e-31 7.99266404e-11] [ 2.90618069e-31 3.50637439e-46 7.99266404e-11] [ 1.57764094e-30 -8.62911876e-31 1.10584499e-10] [-2.49101202e-31 -1.43818646e-31 1.10584499e-10] [-1.16247228e-30 2.87637292e-31 -1.10584499e-10] [ 9.13371073e-31 1.43818646e-31 -1.10584499e-10] [-1.66067468e-31 2.87637292e-31 1.11693688e-11] [ 6.85028305e-31 -1.79773307e-31 1.11693688e-11] [ 3.32134936e-31 -2.87637292e-31 -1.11693688e-11] [-4.98202404e-31 -1.43818646e-31 -1.11693688e-11]] stress = [-1.45635972e-12 -1.45635972e-12 -4.13339788e-11 -9.10507338e-33 -3.15408994e-33 -2.58409322e-28] energy per atom = -7.346656256064835 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0