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 12:49:50 -230.780312 0.261965 BFGS: 1 12:49:51 -230.786631 0.221900 BFGS: 2 12:49:51 -230.790651 0.181275 BFGS: 3 12:49:51 -230.793597 0.174933 BFGS: 4 12:49:51 -230.802838 0.188134 BFGS: 5 12:49:52 -230.812245 0.214329 BFGS: 6 12:49:52 -230.821461 0.147551 BFGS: 7 12:49:53 -230.826528 0.087133 BFGS: 8 12:49:53 -230.828971 0.076389 BFGS: 9 12:49:54 -230.829806 0.035158 BFGS: 10 12:49:54 -230.830017 0.014750 BFGS: 11 12:49:54 -230.830060 0.010592 BFGS: 12 12:49:54 -230.830080 0.009723 BFGS: 13 12:49:54 -230.830097 0.009615 BFGS: 14 12:49:54 -230.830108 0.010006 BFGS: 15 12:49:55 -230.830117 0.010362 BFGS: 16 12:49:55 -230.830129 0.010473 BFGS: 17 12:49:55 -230.830151 0.010055 BFGS: 18 12:49:55 -230.830185 0.011814 BFGS: 19 12:49:56 -230.830229 0.011622 BFGS: 20 12:49:56 -230.830269 0.011603 BFGS: 21 12:49:57 -230.830302 0.010661 BFGS: 22 12:49:57 -230.830330 0.010987 BFGS: 23 12:49:57 -230.830349 0.007680 BFGS: 24 12:49:57 -230.830358 0.004627 BFGS: 25 12:49:57 -230.830361 0.002542 BFGS: 26 12:49:58 -230.830362 0.002371 BFGS: 27 12:49:58 -230.830364 0.001879 BFGS: 28 12:49:58 -230.830364 0.001232 BFGS: 29 12:49:59 -230.830364 0.000665 BFGS: 30 12:49:59 -230.830364 0.000630 BFGS: 31 12:49:59 -230.830364 0.000410 BFGS: 32 12:50:00 -230.830364 0.000172 BFGS: 33 12:50:00 -230.830364 0.000098 BFGS: 34 12:50:00 -230.830364 0.000095 BFGS: 35 12:50:01 -230.830364 0.000117 BFGS: 36 12:50:01 -230.830364 0.000119 BFGS: 37 12:50:01 -230.830364 0.000121 BFGS: 38 12:50:01 -230.830364 0.000081 BFGS: 39 12:50:02 -230.830364 0.000074 BFGS: 40 12:50:02 -230.830364 0.000047 BFGS: 41 12:50:02 -230.830364 0.000015 BFGS: 42 12:50:02 -230.830364 0.000006 BFGS: 43 12:50:02 -230.830364 0.000006 BFGS: 44 12:50:02 -230.830364 0.000008 BFGS: 45 12:50:03 -230.830364 0.000010 BFGS: 46 12:50:03 -230.830364 0.000011 BFGS: 47 12:50:03 -230.830364 0.000007 BFGS: 48 12:50:04 -230.830364 0.000005 BFGS: 49 12:50:05 -230.830364 0.000005 BFGS: 50 12:50:05 -230.830364 0.000008 BFGS: 51 12:50:06 -230.830364 0.000014 BFGS: 52 12:50:06 -230.830364 0.000016 BFGS: 53 12:50:07 -230.830364 0.000011 BFGS: 54 12:50:07 -230.830364 0.000003 BFGS: 55 12:50:07 -230.830364 0.000000 BFGS: 56 12:50:07 -230.830364 0.000000 BFGS: 57 12:50:08 -230.830364 0.000000 BFGS: 58 12:50:08 -230.830364 0.000000 BFGS: 59 12:50:08 -230.830364 0.000000 BFGS: 60 12:50:08 -230.830364 0.000000 BFGS: 61 12:50:08 -230.830364 0.000000 BFGS: 62 12:50:08 -230.830364 0.000000 BFGS: 63 12:50:09 -230.830364 0.000000 BFGS: 64 12:50:09 -230.830364 0.000000 BFGS: 65 12:50:09 -230.830364 0.000000 BFGS: 66 12:50:09 -230.830364 0.000000 BFGS: 67 12:50:09 -230.830364 0.000000 Minimization converged after 67 steps. Maximum force component: 8.817084840018198e-09 eV/Angstrom Maximum stress component: 4.44122916290533e-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 = [[1.96857460e-51 3.50368109e-51 9.72222228e-02] [3.08721857e-36 0.00000000e+00 2.08333334e-01] [0.00000000e+00 1.70641401e-36 3.19444445e-01] [0.00000000e+00 2.07952584e-35 4.30555556e-01] [2.25925843e-37 0.00000000e+00 5.41666667e-01] [3.90153898e-36 0.00000000e+00 6.52777778e-01] [0.00000000e+00 1.21225318e-35 7.63888889e-01] [1.14176872e-37 7.71322506e-39 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] [0.00000000e+00 4.33901291e-36 9.44444445e-01] [0.00000000e+00 3.95103090e-37 7.22222223e-01] [0.00000000e+00 4.00405812e-36 6.11111112e-01] [0.00000000e+00 1.28263098e-37 5.00000001e-01] [0.00000000e+00 2.63736239e-36 3.88888889e-01] [0.00000000e+00 4.48236836e-36 2.77777778e-01] [0.00000000e+00 5.14636985e-36 1.66666667e-01] [2.92892568e-36 0.00000000e+00 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 5.59952085e-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([[3.0830003376978734, -4.428125120497781e-19, -1.5096668325092e-36], [-1.5415001688489367, 2.6699566123223635, -3.016660242035907e-36], [-2.218926267304329e-35, -6.407833688777661e-35, 45.310666225086784]]) forces = [[-3.94031554e-45 -1.13788759e-44 8.04615841e-09] [-3.24274458e-30 2.80829919e-30 -8.24719937e-09] [-1.12564394e-45 -3.25064392e-45 2.29857466e-09] [-1.10089597e-45 -3.17917652e-45 2.24803909e-09] [ 1.16906751e-46 3.37604285e-46 -2.38724596e-10] [-7.84174061e-46 -2.26454436e-45 1.60129021e-09] [ 1.59453231e-45 4.60470364e-45 -3.25604876e-09] [ 3.29479590e-45 9.51473894e-45 -6.72800171e-09] [-2.82546692e-45 -8.15940683e-45 5.76962789e-09] [-8.48288571e-46 -2.44969477e-45 1.73221260e-09] [-1.14023206e-45 -3.29277160e-45 2.32836372e-09] [ 1.62137229e-30 -1.40414959e-30 -8.33953129e-09] [ 3.43778245e-45 9.92765669e-45 -7.01998149e-09] [-4.01905384e-45 -1.16062570e-44 8.20694268e-09] [-2.61584357e-45 -7.55405476e-45 5.34157518e-09] [-8.93015689e-46 -2.57885812e-45 1.82354576e-09] [ 2.50164701e-46 7.22427700e-46 -5.10838483e-10] [ 1.88419251e-45 5.44118677e-45 -3.84753740e-09] [ 3.64786773e-45 1.05343427e-44 -7.44897743e-09] [-1.62137229e-30 1.40414959e-30 -5.79955328e-09] [-2.16599615e-45 -6.25498166e-45 4.42298287e-09] [-1.62137229e-30 1.40414959e-30 -3.90576504e-09] [-1.87321429e-45 -5.40948377e-45 3.82511978e-09] [-1.26334973e-45 -3.64831182e-45 2.57977106e-09] [ 4.31784893e-45 1.24691200e-44 -8.81708484e-09] [-3.68952821e-45 -1.06546502e-44 7.53404850e-09] [ 3.24274458e-30 -2.80829919e-30 -6.83728629e-11] [-3.24274458e-30 2.80829919e-30 -6.96248481e-09] [ 1.62137229e-30 -1.40414959e-30 -1.44928736e-09] [-1.62137229e-30 1.40414959e-30 -5.67495961e-09] [-3.23061245e-45 -9.32938944e-45 6.59693855e-09] [-1.53209824e-45 -4.42440602e-45 3.12855786e-09] [-5.79632699e-46 -1.67386812e-45 1.18361498e-09] [-3.51438838e-45 -1.01488799e-44 7.17641147e-09] [-1.71788550e-45 -4.96092401e-45 3.50793705e-09] [ 5.08009590e-46 1.46703431e-45 -1.03735998e-09]] stress = [ 2.07044917e-12 2.07044917e-12 -4.44122916e-12 -3.86953537e-43 -1.34044639e-43 -1.18724913e-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