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_GWZBL_Samolyuk_2016_SiC__SM_720598599889_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 12:36:58 -128.212072 0.252518 BFGS: 1 12:36:58 -128.215790 0.213474 BFGS: 2 12:36:59 -128.219720 0.171807 BFGS: 3 12:36:59 -128.222859 0.159928 BFGS: 4 12:36:59 -128.230201 0.228022 BFGS: 5 12:36:59 -128.235091 0.187568 BFGS: 6 12:36:59 -128.237590 0.077962 BFGS: 7 12:36:59 -128.238423 0.060443 BFGS: 8 12:36:59 -128.238810 0.040691 BFGS: 9 12:36:59 -128.238945 0.021180 BFGS: 10 12:36:59 -128.238975 0.009729 BFGS: 11 12:37:00 -128.238983 0.007956 BFGS: 12 12:37:00 -128.238992 0.007206 BFGS: 13 12:37:00 -128.239000 0.007144 BFGS: 14 12:37:00 -128.239007 0.007463 BFGS: 15 12:37:00 -128.239014 0.007685 BFGS: 16 12:37:00 -128.239026 0.009561 BFGS: 17 12:37:00 -128.239044 0.012422 BFGS: 18 12:37:00 -128.239066 0.012087 BFGS: 19 12:37:00 -128.239082 0.006947 BFGS: 20 12:37:00 -128.239088 0.004455 BFGS: 21 12:37:00 -128.239090 0.002440 BFGS: 22 12:37:01 -128.239090 0.001977 BFGS: 23 12:37:01 -128.239091 0.001287 BFGS: 24 12:37:01 -128.239091 0.000955 BFGS: 25 12:37:01 -128.239091 0.000931 BFGS: 26 12:37:01 -128.239091 0.000724 BFGS: 27 12:37:01 -128.239091 0.000370 BFGS: 28 12:37:01 -128.239091 0.000136 BFGS: 29 12:37:01 -128.239091 0.000061 BFGS: 30 12:37:01 -128.239091 0.000061 BFGS: 31 12:37:01 -128.239091 0.000092 BFGS: 32 12:37:02 -128.239091 0.000111 BFGS: 33 12:37:02 -128.239091 0.000113 BFGS: 34 12:37:02 -128.239091 0.000058 BFGS: 35 12:37:02 -128.239091 0.000013 BFGS: 36 12:37:02 -128.239091 0.000002 BFGS: 37 12:37:02 -128.239091 0.000001 BFGS: 38 12:37:02 -128.239091 0.000000 BFGS: 39 12:37:02 -128.239091 0.000000 BFGS: 40 12:37:02 -128.239091 0.000000 BFGS: 41 12:37:02 -128.239091 0.000000 BFGS: 42 12:37:03 -128.239091 0.000000 BFGS: 43 12:37:03 -128.239091 0.000000 BFGS: 44 12:37:03 -128.239091 0.000000 BFGS: 45 12:37:03 -128.239091 0.000000 BFGS: 46 12:37:03 -128.239091 0.000000 BFGS: 47 12:37:03 -128.239091 0.000000 BFGS: 48 12:37:03 -128.239091 0.000000 BFGS: 49 12:37:03 -128.239091 0.000000 BFGS: 50 12:37:03 -128.239091 0.000000 BFGS: 51 12:37:03 -128.239091 0.000000 BFGS: 52 12:37:03 -128.239091 0.000000 BFGS: 53 12:37:04 -128.239091 0.000000 Minimization converged after 53 steps. Maximum force component: 8.378454374735611e-09 eV/Angstrom Maximum stress component: 7.931596507053388e-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 9.79578626e-40 2.75000000e-01] [5.58164738e-36 0.00000000e+00 4.75000000e-01] [1.49757969e-35 0.00000000e+00 6.75000000e-01] [0.00000000e+00 1.13631121e-37 8.75000000e-01] [3.33333333e-01 6.66666667e-01 1.75000000e-01] [3.33333333e-01 6.66666667e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 9.75000000e-01] [6.66666667e-01 3.33333333e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 7.50000004e-02] [4.38667553e-37 0.00000000e+00 8.00000000e-01] [0.00000000e+00 2.19923025e-37 6.00000000e-01] [0.00000000e+00 1.70228093e-36 4.00000000e-01] [0.00000000e+00 2.30396917e-36 2.00000000e-01] [3.33333333e-01 6.66666667e-01 9.00000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 1.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 3.99100974e-10] [6.66666667e-01 3.33333333e-01 7.00000000e-01]] cellpar = Cell([[3.0830003376830613, -1.0172986383868356e-18, -1.0775925537652058e-40], [-1.5415001688415306, 2.6699566123095337, -2.0616937345398505e-40], [-8.803037625500858e-40, 8.468684138837339e-39, 25.172592347395575]]) forces = [[ 2.29163396e-49 -2.20459402e-48 -6.55300703e-09] [-1.63714916e-49 1.57496761e-48 4.68148498e-09] [ 1.05521084e-49 -1.01513224e-48 -3.01741210e-09] [ 1.62137229e-30 -1.40414959e-30 7.26638127e-09] [-1.97280104e-49 1.89787089e-48 5.64129321e-09] [-1.77955680e-49 1.71196637e-48 5.08870457e-09] [ 6.94777386e-50 -6.68388626e-49 -1.98674011e-09] [ 2.28345890e-49 -2.19672947e-48 -6.52963017e-09] [ 1.09058659e-49 -1.04916436e-48 -3.11857029e-09] [-4.31209337e-51 4.14831315e-50 1.23305810e-10] [-1.29139540e-49 1.24234613e-48 3.69279007e-09] [ 4.94778781e-51 -4.75986289e-50 -1.41483714e-10] [-1.05633615e-49 1.01621481e-48 3.02062997e-09] [ 1.63427764e-49 -1.57220515e-48 -4.67327377e-09] [-1.00812398e-49 9.69833811e-49 2.88276558e-09] [-1.84787551e-49 1.77769023e-48 5.28406430e-09] [-2.73797072e-49 2.63397820e-48 7.82932252e-09] [ 2.09132490e-49 -2.01189303e-48 -5.98021632e-09] [ 1.79467956e-49 -1.72651475e-48 -5.13194864e-09] [ 2.93000610e-49 -2.81871977e-48 -8.37845437e-09]] stress = [-6.37009397e-12 -6.37009397e-12 -7.93159651e-12 -4.98896288e-48 -1.72920220e-48 -4.39791252e-28] energy per atom = -6.411954566869779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0