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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 12:37:53 -64.311398 0.324775 BFGS: 1 12:37:53 -64.313080 0.265485 BFGS: 2 12:37:53 -64.315392 0.170684 BFGS: 3 12:37:53 -64.318198 0.188935 BFGS: 4 12:37:53 -64.322198 0.198859 BFGS: 5 12:37:53 -64.324294 0.189043 BFGS: 6 12:37:53 -64.324847 0.057384 BFGS: 7 12:37:53 -64.324920 0.032243 BFGS: 8 12:37:53 -64.324945 0.019138 BFGS: 9 12:37:53 -64.324965 0.011130 BFGS: 10 12:37:53 -64.324980 0.014787 BFGS: 11 12:37:53 -64.324990 0.009185 BFGS: 12 12:37:53 -64.324993 0.004254 BFGS: 13 12:37:53 -64.324995 0.003165 BFGS: 14 12:37:53 -64.324996 0.004429 BFGS: 15 12:37:53 -64.324997 0.006186 BFGS: 16 12:37:53 -64.324999 0.004982 BFGS: 17 12:37:53 -64.325000 0.002103 BFGS: 18 12:37:53 -64.325000 0.000432 BFGS: 19 12:37:53 -64.325000 0.000159 BFGS: 20 12:37:53 -64.325000 0.000056 BFGS: 21 12:37:53 -64.325000 0.000001 BFGS: 22 12:37:53 -64.325000 0.000000 BFGS: 23 12:37:53 -64.325000 0.000000 BFGS: 24 12:37:53 -64.325000 0.000000 BFGS: 25 12:37:53 -64.325000 0.000000 BFGS: 26 12:37:53 -64.325000 0.000000 BFGS: 27 12:37:53 -64.325000 0.000000 BFGS: 28 12:37:53 -64.325000 0.000000 BFGS: 29 12:37:53 -64.325000 0.000000 BFGS: 30 12:37:53 -64.325000 0.000000 BFGS: 31 12:37:53 -64.325000 0.000000 BFGS: 32 12:37:53 -64.325000 0.000000 BFGS: 33 12:37:53 -64.325000 0.000000 BFGS: 34 12:37:53 -64.325000 0.000000 BFGS: 35 12:37:53 -64.325000 0.000000 BFGS: 36 12:37:53 -64.325000 0.000000 BFGS: 37 12:37:53 -64.325000 0.000000 BFGS: 38 12:37:53 -64.325000 0.000000 BFGS: 39 12:37:53 -64.325000 0.000000 BFGS: 40 12:37:53 -64.325000 0.000000 BFGS: 41 12:37:53 -64.325000 0.000000 BFGS: 42 12:37:53 -64.325000 0.000000 BFGS: 43 12:37:53 -64.325000 0.000000 BFGS: 44 12:37:53 -64.325000 0.000000 BFGS: 45 12:37:53 -64.325000 0.000000 BFGS: 46 12:37:53 -64.325000 0.000000 BFGS: 47 12:37:53 -64.325000 0.000000 BFGS: 48 12:37:53 -64.325000 0.000000 BFGS: 49 12:37:53 -64.325000 0.000000 BFGS: 50 12:37:53 -64.325000 0.000000 BFGS: 51 12:37:53 -64.325000 0.000000 BFGS: 52 12:37:53 -64.325000 0.000000 Minimization converged after 52 steps. Maximum force component: 9.887806351471793e-09 eV/Angstrom Maximum stress component: 1.844380171430533e-12 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([[3.0827644885382126, -2.3676944844839158e-18, -9.075372809564188e-44], [-1.5413822442691063, 2.669752360958635, 2.4904505272497274e-39], [-3.7049859123284694e-43, 4.4833656019196916e-41, 12.585333323482718]]) forces = [[ 2.41577696e-52 -2.92330702e-50 -8.20606583e-09] [-2.89739010e-52 3.50610216e-50 9.84204018e-09] [-1.02266666e-52 1.23751848e-50 3.47385959e-09] [-7.77568599e-53 9.40927818e-51 2.64129479e-09] [ 2.24754402e-52 -2.71973005e-50 -7.63460140e-09] [-6.48499303e-30 5.61616870e-30 -4.90363350e-09] [-2.66903090e-52 3.22976702e-50 9.06633502e-09] [ 3.73050131e-53 -4.51424153e-51 -1.26720057e-09] [-2.02415464e-52 2.44940885e-50 6.87577806e-09] [ 2.91086317e-52 -3.52240578e-50 -9.88780635e-09]] stress = [-6.11469225e-14 -6.11469225e-14 -1.84438017e-12 -4.63125438e-50 -1.66392589e-50 -1.01505019e-29] energy per atom = -6.4324999999953345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0