element(s): ['C', 'Si'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941', '8.1799231', '0.27491466', '0.4748928', '0.67489327', '0.87501291', '0.80001665', '0.59995858', '0.39995549', '0.19990981', '0.17501274', '0.57517517', '0.9749142', '0.89991171', '0.49997354', '0.10001454', '0.77517566', '0.37517381', '0.075175348', '0.29997456', '0.99997257', '0.69997199'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.27491466] [0. 0. 0.4748928 ] [0. 0. 0.67489327] [0. 0. 0.87501291] [0.33333333 0.66666667 0.17501274] [0.33333333 0.66666667 0.57517517] [0.33333333 0.66666667 0.9749142 ] [0.66666667 0.33333333 0.77517566] [0.66666667 0.33333333 0.37517381] [0.66666667 0.33333333 0.07517535] [0. 0. 0.80001665] [0. 0. 0.59995858] [0. 0. 0.39995549] [0. 0. 0.19990981] [0.33333333 0.66666667 0.89991171] [0.33333333 0.66666667 0.49997354] [0.33333333 0.66666667 0.10001454] [0.66666667 0.33333333 0.29997456] [0.66666667 0.33333333 0.99997257] [0.66666667 0.33333333 0.69997199]] spacegroup = 156 cell = [[3.0941, 0, 0], [-1.54705, 2.6795692018494, 0], [0, 0, 25.3095]] ========================================= Step Time Energy fmax BFGS: 0 11:42:35 -126.515614 0.278253 BFGS: 1 11:42:35 -126.523206 0.259132 BFGS: 2 11:42:35 -126.533127 0.229908 BFGS: 3 11:42:35 -126.538302 0.215594 BFGS: 4 11:42:35 -126.550178 0.208456 BFGS: 5 11:42:35 -126.558255 0.231087 BFGS: 6 11:42:35 -126.566029 0.244130 BFGS: 7 11:42:35 -126.569204 0.142878 BFGS: 8 11:42:35 -126.570258 0.057286 BFGS: 9 11:42:35 -126.570534 0.040818 BFGS: 10 11:42:35 -126.570650 0.021628 BFGS: 11 11:42:35 -126.570684 0.011121 BFGS: 12 11:42:35 -126.570691 0.005189 BFGS: 13 11:42:35 -126.570694 0.005574 BFGS: 14 11:42:35 -126.570696 0.004003 BFGS: 15 11:42:35 -126.570698 0.002627 BFGS: 16 11:42:35 -126.570699 0.002166 BFGS: 17 11:42:35 -126.570700 0.002138 BFGS: 18 11:42:35 -126.570700 0.002060 BFGS: 19 11:42:35 -126.570700 0.001863 BFGS: 20 11:42:35 -126.570701 0.002213 BFGS: 21 11:42:35 -126.570702 0.002475 BFGS: 22 11:42:35 -126.570703 0.001734 BFGS: 23 11:42:35 -126.570703 0.000723 BFGS: 24 11:42:35 -126.570703 0.000329 BFGS: 25 11:42:35 -126.570704 0.000287 BFGS: 26 11:42:35 -126.570704 0.000285 BFGS: 27 11:42:35 -126.570704 0.000332 BFGS: 28 11:42:35 -126.570704 0.000367 BFGS: 29 11:42:35 -126.570704 0.000267 BFGS: 30 11:42:35 -126.570704 0.000252 BFGS: 31 11:42:35 -126.570704 0.000226 BFGS: 32 11:42:35 -126.570704 0.000115 BFGS: 33 11:42:35 -126.570704 0.000044 BFGS: 34 11:42:35 -126.570704 0.000029 BFGS: 35 11:42:35 -126.570704 0.000028 BFGS: 36 11:42:35 -126.570704 0.000027 BFGS: 37 11:42:35 -126.570704 0.000013 BFGS: 38 11:42:35 -126.570704 0.000004 BFGS: 39 11:42:35 -126.570704 0.000001 BFGS: 40 11:42:35 -126.570704 0.000000 BFGS: 41 11:42:35 -126.570704 0.000000 BFGS: 42 11:42:35 -126.570704 0.000000 BFGS: 43 11:42:35 -126.570704 0.000000 BFGS: 44 11:42:35 -126.570704 0.000000 BFGS: 45 11:42:36 -126.570704 0.000000 BFGS: 46 11:42:36 -126.570704 0.000000 BFGS: 47 11:42:36 -126.570704 0.000000 BFGS: 48 11:42:36 -126.570704 0.000000 BFGS: 49 11:42:36 -126.570704 0.000000 BFGS: 50 11:42:36 -126.570704 0.000000 BFGS: 51 11:42:36 -126.570704 0.000000 BFGS: 52 11:42:36 -126.570704 0.000000 BFGS: 53 11:42:36 -126.570704 0.000000 Minimization converged after 53 steps. Maximum force component: 9.977754067413969e-09 eV/Angstrom Maximum stress component: 4.7994261448292226e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 4.78309874e-43 2.75259090e-01] [1.57550528e-35 0.00000000e+00 4.75090490e-01] [0.00000000e+00 4.40627859e-36 6.75012350e-01] [3.27254021e-36 0.00000000e+00 8.74802203e-01] [3.33333333e-01 6.66666667e-01 1.74879436e-01] [3.33333333e-01 6.66666667e-01 5.74893423e-01] [3.33333333e-01 6.66666667e-01 9.75184188e-01] [6.66666667e-01 3.33333333e-01 7.74818808e-01] [6.66666667e-01 3.33333333e-01 3.74964616e-01] [6.66666667e-01 3.33333333e-01 7.48897193e-02] [0.00000000e+00 4.41912121e-36 7.99709795e-01] [0.00000000e+00 7.92681194e-36 5.99891012e-01] [0.00000000e+00 3.69631176e-37 3.99970175e-01] [0.00000000e+00 4.61663162e-36 2.00227546e-01] [3.33333333e-01 6.66666667e-01 9.00150142e-01] [3.33333333e-01 6.66666667e-01 5.00125010e-01] [3.33333333e-01 6.66666667e-01 9.97847960e-02] [6.66666667e-01 3.33333333e-01 3.00183676e-01] [6.66666667e-01 3.33333333e-01 1.10773773e-04] [6.66666667e-01 3.33333333e-01 7.00052759e-01]] cellpar = Cell([[3.07563792319845, -1.2102741979016145e-18, -1.0495581845832223e-36], [-1.537818961599225, 2.6635805743326704, -2.2183854115633876e-36], [-8.579611930726043e-36, -2.4606143670912004e-35, 25.158884193183738]]) forces = [[ 4.04375086e-31 -3.50199097e-31 1.36822087e-09] [ 2.76913703e-45 7.94182582e-45 -8.12022716e-09] [ 2.12428624e-45 6.09240754e-45 -6.22926444e-09] [-1.44714411e-45 -4.15037837e-45 4.24361046e-09] [-2.30605176e-45 -6.61370717e-45 6.76227430e-09] [ 3.37788146e-45 9.68769183e-45 -9.90531146e-09] [-2.84359700e-45 -8.15537542e-45 8.33857383e-09] [ 8.21611719e-46 2.35636485e-45 -2.40929710e-09] [-1.01093772e-31 4.11787133e-45 -4.21033253e-09] [-3.24965244e-45 -9.31993376e-45 9.52929224e-09] [-1.51640657e-31 1.75099549e-31 8.47051318e-10] [ 2.82781991e-45 8.11012709e-45 -8.29230906e-09] [ 1.01093772e-31 5.80693503e-45 -5.93741989e-09] [-1.59064130e-45 -4.56192526e-45 4.66440214e-09] [-2.43687740e-45 -6.98891232e-45 7.14590787e-09] [ 3.40258563e-45 9.75854288e-45 -9.97775407e-09] [-3.09144339e-45 -8.86619357e-45 9.06535946e-09] [ 6.30801623e-46 1.80912557e-45 -1.84976490e-09] [-3.21961865e-45 -9.23379750e-45 9.44122106e-09] [ 1.52578997e-45 4.37593303e-45 -4.47423187e-09]] stress = [-4.79942614e-12 -4.79942614e-12 1.91496767e-13 1.08626650e-45 3.76280138e-46 1.31158923e-27] energy per atom = -6.3285351801840095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0