element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c 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', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 11:39:56 -230.780312 0.261965 BFGS: 1 11:39:56 -230.786631 0.221900 BFGS: 2 11:39:56 -230.790651 0.181275 BFGS: 3 11:39:56 -230.793597 0.174933 BFGS: 4 11:39:57 -230.802838 0.188134 BFGS: 5 11:39:57 -230.812245 0.214329 BFGS: 6 11:39:57 -230.821461 0.147551 BFGS: 7 11:39:57 -230.826528 0.087133 BFGS: 8 11:39:57 -230.828971 0.076389 BFGS: 9 11:39:57 -230.829806 0.035158 BFGS: 10 11:39:57 -230.830017 0.014750 BFGS: 11 11:39:57 -230.830060 0.010592 BFGS: 12 11:39:57 -230.830080 0.009723 BFGS: 13 11:39:57 -230.830097 0.009615 BFGS: 14 11:39:57 -230.830108 0.010006 BFGS: 15 11:39:57 -230.830117 0.010362 BFGS: 16 11:39:57 -230.830129 0.010473 BFGS: 17 11:39:57 -230.830151 0.010055 BFGS: 18 11:39:57 -230.830185 0.011814 BFGS: 19 11:39:57 -230.830229 0.011622 BFGS: 20 11:39:57 -230.830269 0.011603 BFGS: 21 11:39:57 -230.830302 0.010661 BFGS: 22 11:39:57 -230.830330 0.010987 BFGS: 23 11:39:57 -230.830349 0.007680 BFGS: 24 11:39:57 -230.830358 0.004627 BFGS: 25 11:39:57 -230.830361 0.002542 BFGS: 26 11:39:57 -230.830362 0.002371 BFGS: 27 11:39:57 -230.830364 0.001879 BFGS: 28 11:39:57 -230.830364 0.001232 BFGS: 29 11:39:57 -230.830364 0.000665 BFGS: 30 11:39:57 -230.830364 0.000630 BFGS: 31 11:39:57 -230.830364 0.000410 BFGS: 32 11:39:57 -230.830364 0.000172 BFGS: 33 11:39:57 -230.830364 0.000098 BFGS: 34 11:39:57 -230.830364 0.000095 BFGS: 35 11:39:57 -230.830364 0.000117 BFGS: 36 11:39:57 -230.830364 0.000119 BFGS: 37 11:39:57 -230.830364 0.000121 BFGS: 38 11:39:57 -230.830364 0.000081 BFGS: 39 11:39:57 -230.830364 0.000074 BFGS: 40 11:39:57 -230.830364 0.000047 BFGS: 41 11:39:57 -230.830364 0.000015 BFGS: 42 11:39:57 -230.830364 0.000006 BFGS: 43 11:39:57 -230.830364 0.000006 BFGS: 44 11:39:57 -230.830364 0.000008 BFGS: 45 11:39:57 -230.830364 0.000010 BFGS: 46 11:39:58 -230.830364 0.000011 BFGS: 47 11:39:58 -230.830364 0.000007 BFGS: 48 11:39:58 -230.830364 0.000005 BFGS: 49 11:39:58 -230.830364 0.000005 BFGS: 50 11:39:58 -230.830364 0.000008 BFGS: 51 11:39:58 -230.830364 0.000014 BFGS: 52 11:39:58 -230.830364 0.000016 BFGS: 53 11:39:58 -230.830364 0.000011 BFGS: 54 11:39:58 -230.830364 0.000003 BFGS: 55 11:39:58 -230.830364 0.000000 BFGS: 56 11:39:58 -230.830364 0.000000 BFGS: 57 11:39:58 -230.830364 0.000000 BFGS: 58 11:39:58 -230.830364 0.000000 BFGS: 59 11:39:58 -230.830364 0.000000 BFGS: 60 11:39:58 -230.830364 0.000000 BFGS: 61 11:39:58 -230.830364 0.000000 BFGS: 62 11:39:58 -230.830364 0.000000 BFGS: 63 11:39:58 -230.830364 0.000000 BFGS: 64 11:39:58 -230.830364 0.000000 BFGS: 65 11:39:59 -230.830364 0.000000 BFGS: 66 11:39:59 -230.830364 0.000000 BFGS: 67 11:39:59 -230.830364 0.000000 Minimization converged after 67 steps. Maximum force component: 8.817064411914544e-09 eV/Angstrom Maximum stress component: 4.440327824567834e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.98176848e-50 1.44151450e-49 9.72222228e-02] [4.31229069e-36 0.00000000e+00 2.08333334e-01] [3.13759034e-36 0.00000000e+00 3.19444445e-01] [0.00000000e+00 7.30201919e-36 4.30555556e-01] [0.00000000e+00 1.42443168e-36 5.41666667e-01] [0.00000000e+00 1.41306895e-36 6.52777778e-01] [0.00000000e+00 3.96328922e-35 7.63888889e-01] [0.00000000e+00 2.81292220e-36 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [1.28790829e-36 0.00000000e+00 9.44444445e-01] [9.75355149e-38 0.00000000e+00 7.22222223e-01] [0.00000000e+00 1.22820984e-36 6.11111112e-01] [0.00000000e+00 2.50466010e-37 5.00000001e-01] [0.00000000e+00 6.64154356e-36 3.88888889e-01] [1.23669888e-36 0.00000000e+00 2.77777778e-01] [7.94426786e-37 0.00000000e+00 1.66666667e-01] [0.00000000e+00 3.25142044e-36 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.59958302e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.0830003376978716, -1.0623443571727791e-18, -8.352423834948548e-35], [-1.5415001688489358, 2.669956612322363, -1.6704626475371032e-34], [-1.227649199684139e-33, -3.543879780342981e-33, 45.31066622508675]]) forces = [[-2.18004489e-43 -6.29317968e-43 8.04621436e-09] [ 2.23451273e-43 6.45041310e-43 -8.24724689e-09] [-6.22754940e-44 -1.79771928e-43 2.29849384e-09] [ 1.62137229e-30 -1.40414959e-30 2.24814078e-09] [ 6.46818323e-45 1.86718354e-44 -2.38730813e-10] [-4.33825403e-44 -1.25233257e-43 1.60118363e-09] [ 8.82146686e-44 2.54651068e-43 -3.25586935e-09] [ 1.82304262e-43 5.26261401e-43 -6.72857325e-09] [-1.56311665e-43 -4.51228045e-43 5.76922599e-09] [-4.69322117e-44 -1.35480165e-43 1.73219661e-09] [-6.30854156e-44 -1.82109946e-43 2.32838682e-09] [ 2.25951967e-43 6.52260115e-43 -8.33954372e-09] [ 1.90213912e-43 5.49094347e-43 -7.02050640e-09] [-2.22353397e-43 -6.41872050e-43 8.20672597e-09] [-1.44720339e-43 -4.17767129e-43 5.34140776e-09] [-4.94065558e-44 -1.42622904e-43 1.82352089e-09] [ 1.38410415e-44 3.99552144e-44 -5.10851805e-10] [ 1.04249368e-43 3.00938759e-43 -3.84768573e-09] [ 2.01821024e-43 5.82600832e-43 -7.44890727e-09] [ 1.57144592e-43 4.53632472e-43 -5.79996806e-09] [-1.19842678e-43 -3.45952284e-43 4.42321113e-09] [-1.62137229e-30 1.40414959e-30 -3.90554700e-09] [-1.03637387e-43 -2.99172142e-43 3.82509846e-09] [-1.62137229e-30 1.40414959e-30 2.57981725e-09] [ 2.38889934e-43 6.89608406e-43 -8.81706441e-09] [-2.04130672e-43 -5.89268139e-43 7.53415286e-09] [ 1.85321931e-45 5.34972567e-45 -6.83995083e-11] [ 1.88642450e-43 5.44557976e-43 -6.96250613e-09] [ 3.92598366e-44 1.13332165e-43 -1.44902090e-09] [-1.62137229e-30 1.40414959e-30 -5.67472958e-09] [-1.78757827e-43 -5.16023836e-43 6.59767974e-09] [-8.47692559e-44 -2.44705126e-43 3.12870441e-09] [-3.20730319e-44 -9.25858699e-44 1.18376686e-09] [-1.94446625e-43 -5.61313007e-43 7.17672943e-09] [-9.50456699e-44 -2.74370258e-43 3.50799123e-09] [ 2.81099590e-44 8.11455874e-44 -1.03749587e-09]] stress = [ 2.06546979e-12 2.06546979e-12 -4.44032782e-12 -2.14043127e-41 -7.41467141e-42 2.47749579e-28] energy per atom = -6.4119545668697775 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0