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 15:27:36 -126.515614 0.2783 BFGS: 1 15:27:36 -126.523206 0.2591 BFGS: 2 15:27:36 -126.533127 0.2299 BFGS: 3 15:27:36 -126.538302 0.2156 BFGS: 4 15:27:36 -126.550178 0.2085 BFGS: 5 15:27:36 -126.558255 0.2311 BFGS: 6 15:27:36 -126.566029 0.2441 BFGS: 7 15:27:36 -126.569204 0.1429 BFGS: 8 15:27:36 -126.570258 0.0573 BFGS: 9 15:27:36 -126.570534 0.0408 BFGS: 10 15:27:36 -126.570650 0.0216 BFGS: 11 15:27:36 -126.570684 0.0111 BFGS: 12 15:27:36 -126.570691 0.0052 BFGS: 13 15:27:36 -126.570694 0.0056 BFGS: 14 15:27:36 -126.570696 0.0040 BFGS: 15 15:27:36 -126.570698 0.0026 BFGS: 16 15:27:36 -126.570699 0.0022 BFGS: 17 15:27:36 -126.570700 0.0021 BFGS: 18 15:27:36 -126.570700 0.0021 BFGS: 19 15:27:36 -126.570700 0.0019 BFGS: 20 15:27:36 -126.570701 0.0022 BFGS: 21 15:27:36 -126.570702 0.0025 BFGS: 22 15:27:36 -126.570703 0.0017 BFGS: 23 15:27:36 -126.570703 0.0007 BFGS: 24 15:27:36 -126.570703 0.0003 BFGS: 25 15:27:36 -126.570704 0.0003 BFGS: 26 15:27:36 -126.570704 0.0003 BFGS: 27 15:27:36 -126.570704 0.0003 BFGS: 28 15:27:36 -126.570704 0.0004 BFGS: 29 15:27:36 -126.570704 0.0003 BFGS: 30 15:27:36 -126.570704 0.0003 BFGS: 31 15:27:37 -126.570704 0.0002 BFGS: 32 15:27:37 -126.570704 0.0001 BFGS: 33 15:27:37 -126.570704 0.0000 BFGS: 34 15:27:37 -126.570704 0.0000 BFGS: 35 15:27:37 -126.570704 0.0000 BFGS: 36 15:27:37 -126.570704 0.0000 BFGS: 37 15:27:37 -126.570704 0.0000 BFGS: 38 15:27:37 -126.570704 0.0000 BFGS: 39 15:27:37 -126.570704 0.0000 BFGS: 40 15:27:37 -126.570704 0.0000 BFGS: 41 15:27:37 -126.570704 0.0000 BFGS: 42 15:27:37 -126.570704 0.0000 BFGS: 43 15:27:37 -126.570704 0.0000 BFGS: 44 15:27:37 -126.570704 0.0000 BFGS: 45 15:27:37 -126.570704 0.0000 BFGS: 46 15:27:37 -126.570704 0.0000 BFGS: 47 15:27:37 -126.570704 0.0000 BFGS: 48 15:27:37 -126.570704 0.0000 BFGS: 49 15:27:37 -126.570704 0.0000 BFGS: 50 15:27:37 -126.570704 0.0000 BFGS: 51 15:27:37 -126.570704 0.0000 BFGS: 52 15:27:37 -126.570704 0.0000 BFGS: 53 15:27:37 -126.570704 0.0000 Minimization converged after 53 steps. Maximum force component: 9.977828396845469e-09 eV/Angstrom Maximum stress component: 4.799724934895063e-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 = [[7.83943782e-54 1.56788756e-53 2.75259090e-01] [0.00000000e+00 5.03733002e-37 4.75090490e-01] [0.00000000e+00 8.92589700e-36 6.75012350e-01] [0.00000000e+00 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] [1.70360970e-36 0.00000000e+00 7.99709795e-01] [1.21636115e-36 0.00000000e+00 5.99891012e-01] [4.25709469e-36 0.00000000e+00 3.99970175e-01] [0.00000000e+00 3.77045935e-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([[3.075637923198451, -9.358964855109536e-19, 7.504580102732753e-40], [-1.5378189615992255, 2.663580574332671, 1.0633977083378439e-39], [6.133798258053438e-39, -3.5590206427047703e-37, 25.15888419318373]]) forces = [[ 8.08750172e-31 -7.00398194e-31 1.36827927e-09] [-1.97971416e-48 1.14869177e-46 -8.12015610e-09] [-1.51875210e-48 8.81227235e-47 -6.22943674e-09] [ 1.03462339e-48 -6.00320690e-47 4.24369517e-09] [ 1.64865878e-48 -9.56603135e-47 6.76227252e-09] [-2.41490590e-48 1.40120356e-46 -9.90517379e-09] [ 2.03289955e-48 -1.17955159e-46 8.33830560e-09] [-8.08750172e-31 7.00398194e-31 -2.40958542e-09] [-1.02648730e-48 5.95599879e-47 -4.21032353e-09] [ 2.32327641e-48 -1.34803728e-46 9.52933887e-09] [-8.08750172e-31 7.00398194e-31 8.47193871e-10] [-2.02169393e-48 1.17304973e-46 -8.29234370e-09] [-8.08750172e-31 7.00398194e-31 -5.93740657e-09] [ 1.13719291e-48 -6.59834719e-47 4.66440264e-09] [ 1.74217336e-48 -1.01086320e-46 7.14583948e-09] [-2.43261927e-48 1.41148141e-46 -9.97782840e-09] [ 2.21015252e-48 -1.28239928e-46 9.06534076e-09] [-4.50999606e-49 2.61684007e-47 -1.84985655e-09] [ 2.30183252e-48 -1.33559487e-46 9.44138288e-09] [ 8.08750172e-31 -7.00398194e-31 -4.47394832e-09]] stress = [-4.79972493e-12 -4.79972493e-12 1.92582073e-13 -7.35738082e-34 -3.85128064e-49 1.61382909e-27] energy per atom = -6.328535180184014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0