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_GW_GaoWeber_2002_SiC__SM_606253546840_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 11:36:28 -64.106392 0.251226 BFGS: 1 11:36:28 -64.108655 0.207487 BFGS: 2 11:36:28 -64.112981 0.148733 BFGS: 3 11:36:28 -64.115798 0.172649 BFGS: 4 11:36:28 -64.119012 0.121066 BFGS: 5 11:36:28 -64.119605 0.044129 BFGS: 6 11:36:28 -64.119677 0.009906 BFGS: 7 11:36:28 -64.119689 0.011254 BFGS: 8 11:36:28 -64.119701 0.011357 BFGS: 9 11:36:28 -64.119706 0.009274 BFGS: 10 11:36:28 -64.119711 0.006672 BFGS: 11 11:36:28 -64.119718 0.010609 BFGS: 12 11:36:28 -64.119729 0.014999 BFGS: 13 11:36:28 -64.119740 0.013595 BFGS: 14 11:36:28 -64.119746 0.006901 BFGS: 15 11:36:28 -64.119748 0.002604 BFGS: 16 11:36:28 -64.119749 0.002671 BFGS: 17 11:36:28 -64.119750 0.002887 BFGS: 18 11:36:28 -64.119751 0.002336 BFGS: 19 11:36:28 -64.119751 0.001154 BFGS: 20 11:36:28 -64.119751 0.000206 BFGS: 21 11:36:28 -64.119751 0.000039 BFGS: 22 11:36:28 -64.119751 0.000008 BFGS: 23 11:36:28 -64.119751 0.000002 BFGS: 24 11:36:28 -64.119751 0.000000 BFGS: 25 11:36:28 -64.119751 0.000000 BFGS: 26 11:36:28 -64.119751 0.000000 BFGS: 27 11:36:28 -64.119751 0.000000 BFGS: 28 11:36:28 -64.119751 0.000000 BFGS: 29 11:36:28 -64.119751 0.000000 BFGS: 30 11:36:28 -64.119751 0.000000 BFGS: 31 11:36:28 -64.119751 0.000000 BFGS: 32 11:36:28 -64.119751 0.000000 BFGS: 33 11:36:28 -64.119751 0.000000 BFGS: 34 11:36:28 -64.119751 0.000000 BFGS: 35 11:36:28 -64.119751 0.000000 BFGS: 36 11:36:28 -64.119751 0.000000 BFGS: 37 11:36:28 -64.119751 0.000000 BFGS: 38 11:36:28 -64.119751 0.000000 BFGS: 39 11:36:28 -64.119751 0.000000 BFGS: 40 11:36:28 -64.119751 0.000000 BFGS: 41 11:36:28 -64.119751 0.000000 BFGS: 42 11:36:28 -64.119751 0.000000 BFGS: 43 11:36:28 -64.119751 0.000000 BFGS: 44 11:36:28 -64.119751 0.000000 BFGS: 45 11:36:28 -64.119751 0.000000 BFGS: 46 11:36:28 -64.119751 0.000000 BFGS: 47 11:36:28 -64.119751 0.000000 BFGS: 48 11:36:29 -64.119751 0.000000 BFGS: 49 11:36:29 -64.119751 0.000000 BFGS: 50 11:36:29 -64.119751 0.000000 BFGS: 51 11:36:29 -64.119751 0.000000 BFGS: 52 11:36:29 -64.119751 0.000000 Minimization converged after 52 steps. Maximum force component: 9.580547910559288e-09 eV/Angstrom Maximum stress component: 1.2963401617488044e-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 1.49994749e-01] [3.33333330e-01 6.66666670e-01 7.49994748e-01] [9.99999997e-01 3.33333328e-09 5.49994748e-01] [9.99999997e-01 3.33333328e-09 9.49994748e-01] [6.66666663e-01 3.33333337e-01 3.49994749e-01] [3.33333330e-01 6.66666670e-01 9.99994749e-01] [3.33333330e-01 6.66666670e-01 5.99994748e-01] [9.99999997e-01 3.33333328e-09 3.99994748e-01] [9.99999997e-01 3.33333328e-09 7.99994748e-01] [6.66666663e-01 3.33333337e-01 1.99994749e-01]] cellpar = Cell([[3.0829872179320748, 2.1939567711245106e-18, -7.331448661631642e-42], [-1.5414936089660374, 2.6699452502718892, 6.171105692292555e-39], [-2.993686233360303e-41, 1.3841640442100642e-39, 12.58624261246106]]) forces = [[ 1.99949871e-50 -9.24490412e-49 -8.40641734e-09] [-1.62136539e-30 1.40414362e-30 9.58054791e-09] [-7.24639056e-51 3.35044907e-49 3.04657277e-09] [-6.41343515e-51 2.96532290e-49 2.69637646e-09] [ 1.83203503e-50 -8.47061723e-49 -7.70235609e-09] [ 1.62136539e-30 -1.40414362e-30 -5.25829869e-09] [-2.26250934e-50 1.04609629e-48 9.51218304e-09] [ 2.24160211e-52 -1.03642961e-50 -9.42428358e-11] [-1.62136539e-30 1.40414362e-30 6.19140561e-09] [ 2.27525424e-50 -1.05198904e-48 -9.56576596e-09]] stress = [-2.98402308e-12 -2.98402308e-12 1.29634016e-11 8.75650907e-49 3.13617608e-49 -2.13968991e-28] energy per atom = -6.41197511843783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0