element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:52:11 -221.151143 0.518418 BFGS: 1 15:52:11 -221.177432 0.328957 BFGS: 2 15:52:12 -221.185514 0.335566 BFGS: 3 15:52:12 -221.188473 0.317291 BFGS: 4 15:52:13 -221.193238 0.294493 BFGS: 5 15:52:13 -221.204482 0.220526 BFGS: 6 15:52:13 -221.210112 0.206595 BFGS: 7 15:52:13 -221.215234 0.133387 BFGS: 8 15:52:14 -221.222028 0.144594 BFGS: 9 15:52:14 -221.227526 0.122828 BFGS: 10 15:52:14 -221.228746 0.051494 BFGS: 11 15:52:14 -221.228884 0.026055 BFGS: 12 15:52:15 -221.228912 0.024667 BFGS: 13 15:52:15 -221.228985 0.025609 BFGS: 14 15:52:15 -221.229110 0.043769 BFGS: 15 15:52:15 -221.229281 0.047659 BFGS: 16 15:52:15 -221.229391 0.027187 BFGS: 17 15:52:15 -221.229419 0.006226 BFGS: 18 15:52:15 -221.229421 0.000323 BFGS: 19 15:52:15 -221.229421 0.000036 BFGS: 20 15:52:15 -221.229421 0.000003 BFGS: 21 15:52:15 -221.229421 0.000000 BFGS: 22 15:52:15 -221.229421 0.000000 Minimization converged after 22 steps. Maximum force component: 3.4812211432298766e-10 eV/Angstrom Maximum stress component: 7.206435771275873e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5182137371573523, 1.1907489452180143e-19, 1.0833575770008833e-17], [-1.2591068685786757, 2.1808370685372167, -1.0841015899619859e-17], [-8.789820069631718e-17, -7.74502110203437e-17, 30.841693596407207]]) forces = [[-7.20996487e-28 -6.34906509e-28 2.52828130e-10] [ 7.20830943e-28 6.34810932e-28 -2.52828130e-10] [-7.20830943e-28 -6.34810932e-28 2.52828130e-10] [ 7.20113589e-28 6.34906509e-28 -2.52828130e-10] [-7.20555038e-28 -6.34524203e-28 2.52828130e-10] [ 7.20223951e-28 6.34715356e-28 -2.52828130e-10] [-3.37503649e-28 -2.95843828e-28 1.18113385e-10] [ 3.36841476e-28 2.96226134e-28 -1.18113385e-10] [-3.37282924e-28 -2.96226134e-28 1.18113385e-10] [ 3.36841476e-28 2.96226134e-28 -1.18113385e-10] [-3.37503649e-28 -2.96226134e-28 1.18113385e-10] [ 3.37062200e-28 2.96226134e-28 -1.18113385e-10] [ 5.29707366e-28 4.65684201e-28 -1.85669938e-10] [-5.29928091e-28 -4.65684201e-28 1.85669938e-10] [ 5.30038453e-28 4.65493048e-28 -1.85669938e-10] [-5.29928091e-28 -4.65301895e-28 1.85669938e-10] [ 5.30148815e-28 4.65493048e-28 -1.85669938e-10] [-5.29817729e-28 -4.65875354e-28 1.85669938e-10] [-9.23899598e-28 -8.14945778e-28 3.24293778e-10] [ 9.24120322e-28 8.14754625e-28 -3.24293778e-10] [-9.23789236e-28 -8.14754625e-28 3.24293778e-10] [ 9.24285866e-28 8.14276743e-28 -3.24293778e-10] [-9.23678873e-28 -8.14563472e-28 3.24293778e-10] [ 9.24230685e-28 8.14372319e-28 -3.24293778e-10] [-9.91920235e-28 -8.73828156e-28 3.48122114e-10] [ 9.92527227e-28 8.74306039e-28 -3.48122114e-10] [-9.91920235e-28 -8.73828156e-28 3.48122114e-10] [ 9.92361684e-28 8.74401615e-28 -3.48122114e-10] [-9.91920235e-28 -8.73828156e-28 3.48122114e-10] [ 9.92582408e-28 8.74210462e-28 -3.48122114e-10]] stress = [-5.10440711e-11 -5.10440711e-11 -7.20643577e-11 -1.19360291e-26 2.03058890e-26 -1.47059518e-26] energy per atom = -7.374314033582741 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0