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 12:38:43 -126.515614 0.278253 BFGS: 1 12:38:43 -126.523206 0.259132 BFGS: 2 12:38:43 -126.533127 0.229908 BFGS: 3 12:38:43 -126.538302 0.215594 BFGS: 4 12:38:43 -126.550178 0.208456 BFGS: 5 12:38:43 -126.558255 0.231087 BFGS: 6 12:38:43 -126.566029 0.244130 BFGS: 7 12:38:43 -126.569204 0.142878 BFGS: 8 12:38:43 -126.570258 0.057286 BFGS: 9 12:38:43 -126.570534 0.040818 BFGS: 10 12:38:43 -126.570650 0.021628 BFGS: 11 12:38:43 -126.570684 0.011121 BFGS: 12 12:38:43 -126.570691 0.005189 BFGS: 13 12:38:44 -126.570694 0.005574 BFGS: 14 12:38:44 -126.570696 0.004003 BFGS: 15 12:38:44 -126.570698 0.002627 BFGS: 16 12:38:44 -126.570699 0.002166 BFGS: 17 12:38:44 -126.570700 0.002138 BFGS: 18 12:38:44 -126.570700 0.002060 BFGS: 19 12:38:44 -126.570700 0.001863 BFGS: 20 12:38:44 -126.570701 0.002213 BFGS: 21 12:38:44 -126.570702 0.002475 BFGS: 22 12:38:44 -126.570703 0.001734 BFGS: 23 12:38:44 -126.570703 0.000723 BFGS: 24 12:38:44 -126.570703 0.000329 BFGS: 25 12:38:44 -126.570704 0.000287 BFGS: 26 12:38:45 -126.570704 0.000285 BFGS: 27 12:38:45 -126.570704 0.000332 BFGS: 28 12:38:45 -126.570704 0.000367 BFGS: 29 12:38:45 -126.570704 0.000267 BFGS: 30 12:38:45 -126.570704 0.000252 BFGS: 31 12:38:45 -126.570704 0.000226 BFGS: 32 12:38:45 -126.570704 0.000115 BFGS: 33 12:38:45 -126.570704 0.000044 BFGS: 34 12:38:45 -126.570704 0.000029 BFGS: 35 12:38:45 -126.570704 0.000028 BFGS: 36 12:38:45 -126.570704 0.000027 BFGS: 37 12:38:45 -126.570704 0.000013 BFGS: 38 12:38:45 -126.570704 0.000004 BFGS: 39 12:38:45 -126.570704 0.000001 BFGS: 40 12:38:46 -126.570704 0.000000 BFGS: 41 12:38:46 -126.570704 0.000000 BFGS: 42 12:38:46 -126.570704 0.000000 BFGS: 43 12:38:46 -126.570704 0.000000 BFGS: 44 12:38:46 -126.570704 0.000000 BFGS: 45 12:38:46 -126.570704 0.000000 BFGS: 46 12:38:46 -126.570704 0.000000 BFGS: 47 12:38:46 -126.570704 0.000000 BFGS: 48 12:38:46 -126.570704 0.000000 BFGS: 49 12:38:46 -126.570704 0.000000 BFGS: 50 12:38:46 -126.570704 0.000000 BFGS: 51 12:38:46 -126.570704 0.000000 BFGS: 52 12:38:46 -126.570704 0.000000 BFGS: 53 12:38:47 -126.570704 0.000000 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