element(s): ['C'] AFLOW prototype label: A_cP20_221_gj Parameter names: ['a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.215', '0.26228631', '0.15146094'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.26228631 0.26228631 0.26228631] [0.5 0.15146094 0.15146094]] spacegroup = 221 cell = [[5.215, 0, 0], [0, 5.215, 0], [0, 0, 5.215]] ========================================= Step Time Energy fmax BFGS: 0 17:35:04 -125.033153 2.530727 BFGS: 1 17:35:04 -125.537120 1.280518 BFGS: 2 17:35:05 -125.697606 1.216642 BFGS: 3 17:35:05 -125.937717 1.068594 BFGS: 4 17:35:05 -126.081013 0.932794 BFGS: 5 17:35:06 -126.181583 0.806760 BFGS: 6 17:35:06 -126.265919 0.688748 BFGS: 7 17:35:06 -126.345737 0.638627 BFGS: 8 17:35:06 -126.424333 0.649927 BFGS: 9 17:35:06 -126.500997 0.617768 BFGS: 10 17:35:07 -126.572879 0.546313 BFGS: 11 17:35:07 -126.635645 0.437250 BFGS: 12 17:35:07 -126.683681 0.289210 BFGS: 13 17:35:07 -126.709430 0.091509 BFGS: 14 17:35:07 -126.711552 0.032995 BFGS: 15 17:35:07 -126.712032 0.012733 BFGS: 16 17:35:07 -126.712177 0.002087 BFGS: 17 17:35:07 -126.712181 0.001211 BFGS: 18 17:35:07 -126.712181 0.000322 BFGS: 19 17:35:07 -126.712181 0.000057 BFGS: 20 17:35:07 -126.712181 0.000003 BFGS: 21 17:35:07 -126.712181 0.000000 BFGS: 22 17:35:08 -126.712181 0.000000 Minimization converged after 22 steps. Maximum force component: 6.228985235020211e-09 eV/Angstrom Maximum stress component: 7.111274242668668e-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'] basis = [[0.2573771 0.2573771 0.2573771 ] [0.7426229 0.7426229 0.2573771 ] [0.7426229 0.2573771 0.7426229 ] [0.2573771 0.7426229 0.7426229 ] [0.2573771 0.2573771 0.7426229 ] [0.7426229 0.7426229 0.7426229 ] [0.2573771 0.7426229 0.2573771 ] [0.7426229 0.2573771 0.2573771 ] [0.5 0.14672798 0.14672798] [0.5 0.85327202 0.14672798] [0.5 0.14672798 0.85327202] [0.5 0.85327202 0.85327202] [0.14672798 0.5 0.14672798] [0.14672798 0.5 0.85327202] [0.85327202 0.5 0.14672798] [0.85327202 0.5 0.85327202] [0.14672798 0.14672798 0.5 ] [0.85327202 0.14672798 0.5 ] [0.14672798 0.85327202 0.5 ] [0.85327202 0.85327202 0.5 ]] cellpar = Cell([[5.367075817214172, 9.431650205283702e-34, 1.1766995226366854e-32], [-2.876367580210065e-32, 5.367075817214172, -2.3248477599124825e-18], [-1.2866927612253843e-32, -2.324847759912478e-18, 5.367075817214172]]) forces = [[-7.76104868e-10 -7.76104868e-10 -7.76104868e-10] [ 7.76104868e-10 7.76104868e-10 -7.76104868e-10] [ 7.76104868e-10 -7.76104868e-10 7.76104868e-10] [-7.76104868e-10 7.76104868e-10 7.76104868e-10] [-7.76104868e-10 -7.76104868e-10 7.76104868e-10] [ 7.76104868e-10 7.76104868e-10 7.76104868e-10] [-7.76104868e-10 7.76104868e-10 -7.76104868e-10] [ 7.76104868e-10 -7.76104868e-10 -7.76104868e-10] [-4.83161451e-41 6.22898524e-09 6.22898524e-09] [-8.82057560e-32 -6.22898524e-09 6.22898524e-09] [-1.84496387e-41 6.22898524e-09 -6.22898524e-09] [ 4.83161451e-41 -6.22898524e-09 -6.22898524e-09] [ 6.22898524e-09 -2.69811150e-27 6.22898524e-09] [ 6.22898524e-09 2.69819970e-27 -6.22898524e-09] [-6.22898524e-09 -2.69819970e-27 6.22898524e-09] [-6.22898524e-09 2.69811150e-27 -6.22898524e-09] [ 6.22898524e-09 6.22898524e-09 -2.69819970e-27] [-6.22898524e-09 6.22898524e-09 -2.69819970e-27] [ 6.22898524e-09 -6.22898524e-09 2.69819970e-27] [-6.22898524e-09 -6.22898524e-09 2.69819970e-27]] stress = [ 7.11127424e-11 7.11127424e-11 7.11127424e-11 -6.43506070e-28 2.28214759e-33 -2.71669998e-50] energy per atom = -6.335609056850293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0