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: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== 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 14:34:30 -114.350155 1.9687 BFGS: 1 14:34:30 -114.513391 1.9261 BFGS: 2 14:34:30 -114.795706 1.8512 BFGS: 3 14:34:30 -115.067832 1.7847 BFGS: 4 14:34:30 -115.329673 1.7173 BFGS: 5 14:34:30 -115.580938 1.6471 BFGS: 6 14:34:30 -115.821068 1.5743 BFGS: 7 14:34:30 -116.049905 1.4989 BFGS: 8 14:34:30 -116.267221 1.4211 BFGS: 9 14:34:30 -116.472741 1.3408 BFGS: 10 14:34:30 -116.666161 1.2581 BFGS: 11 14:34:30 -116.847154 1.1731 BFGS: 12 14:34:30 -117.015382 1.0857 BFGS: 13 14:34:30 -117.170495 0.9958 BFGS: 14 14:34:30 -117.312139 0.9035 BFGS: 15 14:34:30 -117.439949 0.8088 BFGS: 16 14:34:30 -117.553558 0.7115 BFGS: 17 14:34:30 -117.652591 0.6118 BFGS: 18 14:34:30 -117.736664 0.5094 BFGS: 19 14:34:30 -117.805389 0.4080 BFGS: 20 14:34:30 -117.858322 0.3046 BFGS: 21 14:34:30 -117.895075 0.1987 BFGS: 22 14:34:30 -117.915308 0.0903 BFGS: 23 14:34:30 -117.919490 0.0111 BFGS: 24 14:34:30 -117.919502 0.0126 BFGS: 25 14:34:30 -117.919539 0.0151 BFGS: 26 14:34:30 -117.919567 0.0149 BFGS: 27 14:34:30 -117.919585 0.0129 BFGS: 28 14:34:30 -117.919594 0.0110 BFGS: 29 14:34:30 -117.919610 0.0088 BFGS: 30 14:34:30 -117.919642 0.0105 BFGS: 31 14:34:30 -117.919709 0.0151 BFGS: 32 14:34:30 -117.919820 0.0218 BFGS: 33 14:34:30 -117.919934 0.0203 BFGS: 34 14:34:30 -117.919989 0.0103 BFGS: 35 14:34:30 -117.919999 0.0029 BFGS: 36 14:34:30 -117.920000 0.0007 BFGS: 37 14:34:30 -117.920000 0.0001 BFGS: 38 14:34:30 -117.920000 0.0001 BFGS: 39 14:34:30 -117.920000 0.0000 BFGS: 40 14:34:30 -117.920000 0.0000 BFGS: 41 14:34:30 -117.920000 0.0000 BFGS: 42 14:34:30 -117.920000 0.0000 BFGS: 43 14:34:30 -117.920000 0.0000 BFGS: 44 14:34:30 -117.920000 0.0000 Minimization converged after 44 steps. Maximum force component: 1.4240793509701088e-09 eV/Angstrom Maximum stress component: 1.8437931531339915e-10 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 1.65527917e-34 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [4.66145837e-34 0.00000000e+00 9.53125000e-01] [4.03694137e-34 1.13504857e-33 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([[2.3511300512603746, 5.6166764536458224e-18, -3.123406815500701e-19], [-1.1755650256301873, 2.036138351992491, -6.24681363100023e-19], [-2.047447290500063e-18, -5.910471221608912e-18, 15.357517185006476]]) forces = [[-1.83396095e-28 -5.30623596e-28 1.37909759e-09] [-1.84284812e-28 -5.31092080e-28 1.37909759e-09] [ 1.83782494e-28 5.31159006e-28 -1.37909759e-09] [ 1.83705214e-28 5.30489743e-28 -1.37909759e-09] [-1.61639666e-28 -4.65096529e-28 1.20953044e-09] [-1.61446467e-28 -4.65297308e-28 1.20953044e-09] [ 1.61021428e-28 4.65096529e-28 -1.20953044e-09] [ 1.61407827e-28 4.65899644e-28 -1.20953044e-09] [ 1.90397650e-28 5.47935208e-28 -1.42407935e-09] [ 1.89470293e-28 5.48202913e-28 -1.42407935e-09] [-1.90397650e-28 -5.47935208e-28 1.42407935e-09] [-1.89470293e-28 -5.48202913e-28 1.42407935e-09] [ 1.81693917e-28 5.27717621e-28 -1.36980785e-09] [ 1.83316793e-28 5.26780653e-28 -1.36980785e-09] [-1.81384798e-28 -5.27717621e-28 1.36980785e-09] [-1.83471352e-28 -5.26780653e-28 1.36980785e-09]] stress = [ 1.11522464e-10 1.11522464e-10 1.84379315e-10 1.64207447e-25 5.68831283e-26 -3.59022115e-26] energy per atom = -7.370000000085394 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0