element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] 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 = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:57:48 -110.319834 2.1961 BFGS: 1 16:57:49 -110.529109 1.4308 BFGS: 2 16:57:49 -110.632530 0.7392 BFGS: 3 16:57:49 -110.660651 0.6654 BFGS: 4 16:57:49 -110.704942 0.5254 BFGS: 5 16:57:49 -110.751025 0.4284 BFGS: 6 16:57:49 -110.785648 0.3212 BFGS: 7 16:57:49 -110.801855 0.2017 BFGS: 8 16:57:49 -110.806046 0.1477 BFGS: 9 16:57:49 -110.812316 0.1500 BFGS: 10 16:57:49 -110.818673 0.1833 BFGS: 11 16:57:49 -110.823805 0.1251 BFGS: 12 16:57:49 -110.825198 0.0398 BFGS: 13 16:57:49 -110.825353 0.0321 BFGS: 14 16:57:49 -110.825401 0.0301 BFGS: 15 16:57:49 -110.825513 0.0252 BFGS: 16 16:57:49 -110.825700 0.0315 BFGS: 17 16:57:49 -110.825931 0.0302 BFGS: 18 16:57:49 -110.826060 0.0146 BFGS: 19 16:57:49 -110.826087 0.0039 BFGS: 20 16:57:49 -110.826090 0.0032 BFGS: 21 16:57:49 -110.826090 0.0028 BFGS: 22 16:57:49 -110.826091 0.0024 BFGS: 23 16:57:49 -110.826092 0.0019 BFGS: 24 16:57:49 -110.826093 0.0016 BFGS: 25 16:57:49 -110.826094 0.0010 BFGS: 26 16:57:49 -110.826094 0.0003 BFGS: 27 16:57:49 -110.826094 0.0001 BFGS: 28 16:57:49 -110.826094 0.0000 BFGS: 29 16:57:49 -110.826094 0.0000 BFGS: 30 16:57:49 -110.826094 0.0000 BFGS: 31 16:57:49 -110.826094 0.0000 BFGS: 32 16:57:49 -110.826094 0.0000 BFGS: 33 16:57:49 -110.826094 0.0000 Minimization converged after 33 steps. Maximum force component: 5.284467923362553e-09 eV/Angstrom Maximum stress component: 6.381717582700066e-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 = [[0.80472269 0.25 0.08122238] [0.69527731 0.75 0.58122238] [0.19527731 0.75 0.91877762] [0.30472269 0.25 0.41877762] [0.19055363 0.25 0.69865664] [0.30944637 0.75 0.19865664] [0.80944637 0.75 0.30134336] [0.69055363 0.25 0.80134336] [0.52301673 0.25 0.91197527] [0.97698327 0.75 0.41197527] [0.47698327 0.75 0.08802473] [0.02301673 0.25 0.58802473] [0.46268618 0.25 0.56787498] [0.03731382 0.75 0.06787498] [0.53731382 0.75 0.43212502] [0.96268618 0.25 0.93212502]] cellpar = Cell([[9.260556404595343, 3.6521424453525326e-36, 0.0], [1.2387320457365315e-36, 2.548806164453559, 0.0], [0.0, 0.0, 4.208395540003878]]) forces = [[-6.50615984e-10 -1.00532677e-30 -9.82639726e-10] [ 6.50615984e-10 -5.02663385e-31 -9.82639726e-10] [ 6.50615984e-10 -1.00532677e-30 9.82639726e-10] [-6.50615984e-10 -5.02663385e-31 9.82639726e-10] [-1.71014482e-09 -6.74440306e-46 -8.88618044e-11] [ 1.71014482e-09 1.00532677e-30 -8.88618044e-11] [ 1.71014482e-09 6.74440306e-46 8.88618044e-11] [-1.71014482e-09 1.00532677e-30 8.88618044e-11] [ 2.88758727e-09 -7.03728738e-30 4.78848318e-10] [-2.88758727e-09 -1.13879551e-45 4.78848318e-10] [-2.88758727e-09 7.03728738e-30 -4.78848318e-10] [ 2.88758727e-09 1.13879551e-45 -4.78848318e-10] [ 1.71602501e-09 5.02663385e-31 -5.28446792e-09] [-1.71602501e-09 -3.01598031e-30 -5.28446792e-09] [-1.71602501e-09 -5.02663385e-31 5.28446792e-09] [ 1.71602501e-09 6.76759313e-46 5.28446792e-09]] stress = [ 3.26913034e-11 -6.38171758e-11 4.62295515e-11 0.00000000e+00 0.00000000e+00 -8.55591593e-30] energy per atom = -6.9266308840853235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0