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: Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004 ==== 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 11:40:01 -221.534282 0.599477 BFGS: 1 11:40:01 -221.550376 0.574960 BFGS: 2 11:40:01 -221.607373 0.479563 BFGS: 3 11:40:01 -221.652079 0.498478 BFGS: 4 11:40:01 -221.697942 0.579689 BFGS: 5 11:40:01 -221.744656 0.596329 BFGS: 6 11:40:01 -221.790229 0.568254 BFGS: 7 11:40:01 -221.832441 0.507132 BFGS: 8 11:40:01 -221.869150 0.420521 BFGS: 9 11:40:01 -221.898406 0.313173 BFGS: 10 11:40:01 -221.918431 0.191731 BFGS: 11 11:40:01 -221.927396 0.060677 BFGS: 12 11:40:01 -221.927772 0.027132 BFGS: 13 11:40:01 -221.927863 0.015066 BFGS: 14 11:40:01 -221.927904 0.008583 BFGS: 15 11:40:01 -221.927912 0.008958 BFGS: 16 11:40:01 -221.927919 0.008623 BFGS: 17 11:40:01 -221.927924 0.007799 BFGS: 18 11:40:01 -221.927929 0.006571 BFGS: 19 11:40:01 -221.927937 0.005447 BFGS: 20 11:40:01 -221.927947 0.006006 BFGS: 21 11:40:01 -221.927958 0.006371 BFGS: 22 11:40:01 -221.927967 0.005374 BFGS: 23 11:40:01 -221.927972 0.004858 BFGS: 24 11:40:01 -221.927975 0.002880 BFGS: 25 11:40:02 -221.927976 0.001706 BFGS: 26 11:40:02 -221.927977 0.001402 BFGS: 27 11:40:02 -221.927977 0.000904 BFGS: 28 11:40:02 -221.927977 0.000452 BFGS: 29 11:40:02 -221.927977 0.000184 BFGS: 30 11:40:02 -221.927977 0.000162 BFGS: 31 11:40:02 -221.927977 0.000137 BFGS: 32 11:40:02 -221.927977 0.000166 BFGS: 33 11:40:02 -221.927977 0.000243 BFGS: 34 11:40:02 -221.927977 0.000240 BFGS: 35 11:40:02 -221.927977 0.000146 BFGS: 36 11:40:02 -221.927977 0.000046 BFGS: 37 11:40:02 -221.927977 0.000015 BFGS: 38 11:40:02 -221.927977 0.000010 BFGS: 39 11:40:02 -221.927977 0.000010 BFGS: 40 11:40:02 -221.927977 0.000016 BFGS: 41 11:40:02 -221.927977 0.000021 BFGS: 42 11:40:02 -221.927977 0.000026 BFGS: 43 11:40:02 -221.927977 0.000021 BFGS: 44 11:40:02 -221.927977 0.000011 BFGS: 45 11:40:02 -221.927977 0.000013 BFGS: 46 11:40:02 -221.927977 0.000017 BFGS: 47 11:40:02 -221.927977 0.000016 BFGS: 48 11:40:02 -221.927977 0.000010 BFGS: 49 11:40:02 -221.927977 0.000003 BFGS: 50 11:40:02 -221.927977 0.000001 BFGS: 51 11:40:02 -221.927977 0.000000 BFGS: 52 11:40:02 -221.927977 0.000000 BFGS: 53 11:40:02 -221.927977 0.000000 BFGS: 54 11:40:02 -221.927977 0.000000 BFGS: 55 11:40:02 -221.927977 0.000000 BFGS: 56 11:40:02 -221.927977 0.000000 BFGS: 57 11:40:02 -221.927977 0.000000 BFGS: 58 11:40:02 -221.927977 0.000000 BFGS: 59 11:40:02 -221.927977 0.000000 BFGS: 60 11:40:02 -221.927977 0.000000 Minimization converged after 60 steps. Maximum force component: 9.145816187716706e-09 eV/Angstrom Maximum stress component: 2.460180010554998e-11 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 = [[0.00000000e+00 0.00000000e+00 9.72222228e-02] [8.49727480e-35 3.27526995e-34 2.08333334e-01] [0.00000000e+00 0.00000000e+00 3.19444445e-01] [4.12674768e-35 1.45567553e-34 4.30555556e-01] [0.00000000e+00 0.00000000e+00 5.41666667e-01] [4.68218959e-34 8.73405319e-34 6.52777778e-01] [0.00000000e+00 0.00000000e+00 7.63888889e-01] [0.00000000e+00 0.00000000e+00 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 0.00000000e+00 9.44444445e-01] [0.00000000e+00 0.00000000e+00 7.22222223e-01] [0.00000000e+00 0.00000000e+00 6.11111112e-01] [1.35816376e-34 1.45567553e-34 5.00000001e-01] [0.00000000e+00 0.00000000e+00 3.88888889e-01] [0.00000000e+00 0.00000000e+00 2.77777778e-01] [3.69575804e-35 0.00000000e+00 1.66666667e-01] [0.00000000e+00 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 5.61569236e-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([[3.0554506061392863, -2.083879514420879e-18, 8.333266287305289e-20], [-1.5277253030696432, 2.6460978449251833, 1.6666532574610575e-19], [1.2248213408126282e-18, 3.5357546541368434e-18, 44.90576951569052]]) forces = [[ 1.50345650e-29 4.34010508e-29 5.51214033e-10] [-1.29419788e-28 -3.73602747e-28 -4.74493297e-09] [ 2.19115965e-28 6.32533306e-28 8.03347450e-09] [-2.49455492e-28 -7.20115978e-28 -9.14581619e-09] [ 2.14644916e-28 6.19626499e-28 7.86955190e-09] [-1.87547251e-28 -5.41402278e-28 -6.87606701e-09] [ 7.69469512e-29 2.22126715e-28 2.82111516e-09] [-6.37379004e-30 -1.83995470e-29 -2.33683017e-10] [-8.34141258e-29 -2.46826116e-28 -3.11713531e-09] [-1.60867765e-28 -4.64385238e-28 -5.89791388e-09] [-1.98423326e-28 -5.72798804e-28 -7.27481785e-09] [-5.29519742e-29 -1.52569266e-28 -1.93770240e-09] [ 8.83881410e-29 2.55154585e-28 3.24058486e-09] [-2.43314821e-29 -7.02389387e-29 -8.92068003e-10] [-7.50597604e-29 -2.11808257e-28 -2.70773984e-09] [ 1.11363261e-28 3.21496164e-28 4.08315454e-09] [ 2.10715331e-28 6.08282764e-28 7.72548106e-09] [ 1.44567314e-28 4.17329887e-28 5.30028850e-09] [ 1.16703347e-28 3.36893543e-28 4.27870858e-09] [ 1.36966052e-28 3.95386935e-28 5.02160255e-09] [-1.32237221e-28 -3.81735977e-28 -4.84822887e-09] [ 1.21525789e-28 3.50814736e-28 4.45551437e-09] [-6.79918400e-29 -1.96275536e-28 -2.49279286e-09] [ 8.85217583e-30 3.15843062e-29 3.83461735e-10] [ 9.99761901e-29 2.88606401e-28 3.66543887e-09] [-9.62122500e-29 -2.77740842e-28 -3.52744109e-09] [-2.22977723e-28 -6.43681242e-28 -8.17505860e-09] [-2.03604733e-28 -5.87756237e-28 -7.46478437e-09] [-9.47248132e-29 -2.73446982e-28 -3.47290702e-09] [-6.69941126e-29 -1.93395345e-28 -2.45621307e-09] [-9.84476162e-29 -2.81874452e-28 -3.57993990e-09] [ 1.46970020e-28 4.27281042e-28 5.41783590e-09] [ 2.42994851e-28 7.01465712e-28 8.90894891e-09] [ 1.46158450e-28 4.21923102e-28 5.35862452e-09] [ 6.67061848e-30 1.92564169e-29 2.44565673e-10] [ 4.05229409e-29 1.16979654e-28 1.48569737e-09]] stress = [-1.59884749e-11 -1.59884749e-11 -2.46018001e-11 1.19387181e-25 4.13569333e-26 7.02858710e-28] energy per atom = -6.164666030249254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0