element(s): ['C', 'Si'] AFLOW prototype label: AB_hP10_156_2a2bc_2a2bc Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208'] model name: Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01] [3.3333333e-01 6.6666667e-01 7.5008767e-01] [0.0000000e+00 0.0000000e+00 5.4971634e-01] [0.0000000e+00 0.0000000e+00 9.5039510e-01] [6.6666667e-01 3.3333333e-01 3.4996937e-01] [3.3333333e-01 6.6666667e-01 1.1035469e-04] [3.3333333e-01 6.6666667e-01 5.9980949e-01] [0.0000000e+00 0.0000000e+00 3.9975113e-01] [0.0000000e+00 0.0000000e+00 8.0010106e-01] [6.6666667e-01 3.3333333e-01 1.9994208e-01]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]] ========================================= Step Time Energy fmax BFGS: 0 12:37:23 -63.365664 0.222110 BFGS: 1 12:37:23 -63.367552 0.177203 BFGS: 2 12:37:23 -63.369621 0.133225 BFGS: 3 12:37:23 -63.373300 0.190611 BFGS: 4 12:37:24 -63.375194 0.146311 BFGS: 5 12:37:24 -63.375778 0.050916 BFGS: 6 12:37:24 -63.375863 0.021214 BFGS: 7 12:37:24 -63.375887 0.017214 BFGS: 8 12:37:24 -63.375901 0.011659 BFGS: 9 12:37:24 -63.375910 0.009014 BFGS: 10 12:37:24 -63.375921 0.012581 BFGS: 11 12:37:24 -63.375931 0.013724 BFGS: 12 12:37:24 -63.375936 0.007693 BFGS: 13 12:37:24 -63.375938 0.003545 BFGS: 14 12:37:24 -63.375940 0.004776 BFGS: 15 12:37:24 -63.375943 0.006321 BFGS: 16 12:37:24 -63.375945 0.006040 BFGS: 17 12:37:24 -63.375946 0.002543 BFGS: 18 12:37:24 -63.375946 0.000382 BFGS: 19 12:37:25 -63.375946 0.000020 BFGS: 20 12:37:25 -63.375946 0.000004 BFGS: 21 12:37:25 -63.375946 0.000001 BFGS: 22 12:37:25 -63.375946 0.000001 BFGS: 23 12:37:25 -63.375946 0.000001 BFGS: 24 12:37:25 -63.375946 0.000000 BFGS: 25 12:37:25 -63.375946 0.000000 BFGS: 26 12:37:25 -63.375946 0.000000 BFGS: 27 12:37:25 -63.375946 0.000000 BFGS: 28 12:37:25 -63.375946 0.000000 BFGS: 29 12:37:25 -63.375946 0.000000 BFGS: 30 12:37:25 -63.375946 0.000000 BFGS: 31 12:37:25 -63.375946 0.000000 BFGS: 32 12:37:25 -63.375946 0.000000 BFGS: 33 12:37:25 -63.375946 0.000000 BFGS: 34 12:37:26 -63.375946 0.000000 BFGS: 35 12:37:26 -63.375946 0.000000 BFGS: 36 12:37:26 -63.375946 0.000000 BFGS: 37 12:37:26 -63.375946 0.000000 BFGS: 38 12:37:26 -63.375946 0.000000 BFGS: 39 12:37:26 -63.375946 0.000000 BFGS: 40 12:37:26 -63.375946 0.000000 BFGS: 41 12:37:26 -63.375946 0.000000 BFGS: 42 12:37:26 -63.375946 0.000000 BFGS: 43 12:37:26 -63.375946 0.000000 BFGS: 44 12:37:26 -63.375946 0.000000 BFGS: 45 12:37:26 -63.375946 0.000000 BFGS: 46 12:37:26 -63.375946 0.000000 BFGS: 47 12:37:26 -63.375946 0.000000 BFGS: 48 12:37:26 -63.375946 0.000000 BFGS: 49 12:37:26 -63.375946 0.000000 BFGS: 50 12:37:26 -63.375946 0.000000 BFGS: 51 12:37:26 -63.375946 0.000000 BFGS: 52 12:37:26 -63.375946 0.000000 BFGS: 53 12:37:26 -63.375946 0.000000 BFGS: 54 12:37:26 -63.375946 0.000000 BFGS: 55 12:37:26 -63.375946 0.000000 BFGS: 56 12:37:26 -63.375946 0.000000 BFGS: 57 12:37:26 -63.375946 0.000000 BFGS: 58 12:37:26 -63.375946 0.000000 Minimization converged after 58 steps. Maximum force component: 9.109826795432737e-09 eV/Angstrom Maximum stress component: 2.270218727240155e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.49994748e-01] [3.33333330e-01 6.66666670e-01 7.49994749e-01] [9.99999997e-01 3.33333328e-09 5.49994749e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994748e-01] [3.33333330e-01 6.66666670e-01 9.99994748e-01] [3.33333330e-01 6.66666670e-01 5.99994749e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994749e-01] [6.66666663e-01 3.33333337e-01 1.99994748e-01]] cellpar = Cell([[3.08467781184094, -8.417886890671615e-19, 2.243570368675226e-39], [-1.54233890592047, 2.671409347544449, -1.4698156252614365e-37], [9.170018675345273e-39, -1.6200172280644682e-37, 12.593144433273665]]) forces = [[-1.62225449e-30 1.40491360e-30 5.57378249e-09] [-6.63355227e-48 1.17191353e-46 -9.10982680e-09] [-2.35651845e-48 4.16313273e-47 -3.23619594e-09] [ 3.24450897e-30 -2.80982719e-30 -1.55758648e-09] [ 1.41947268e-30 -1.40491360e-30 6.27527224e-09] [-2.43338173e-30 2.80982719e-30 3.96335033e-09] [-3.24450897e-30 2.80982719e-30 -6.98484161e-09] [ 1.41947268e-30 -1.40491360e-30 2.82679491e-09] [-3.97024013e-48 7.01400688e-47 -5.45231249e-09] [ 5.60808940e-48 -9.90750593e-47 7.70156335e-09]] stress = [-1.53005103e-11 -1.53005103e-11 2.27021873e-11 -5.96571716e-47 -2.10324285e-47 -4.46141253e-28] energy per atom = -6.337594632028316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0