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_GW_GaoWeber_2002_SiC__SM_606253546840_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 11:49:03 -230.780969 0.262130 BFGS: 1 11:49:03 -230.787290 0.222072 BFGS: 2 11:49:03 -230.791317 0.181412 BFGS: 3 11:49:03 -230.794269 0.175099 BFGS: 4 11:49:03 -230.803531 0.188366 BFGS: 5 11:49:03 -230.812960 0.214580 BFGS: 6 11:49:03 -230.822194 0.147692 BFGS: 7 11:49:03 -230.827266 0.087140 BFGS: 8 11:49:03 -230.829710 0.076409 BFGS: 9 11:49:03 -230.830546 0.035176 BFGS: 10 11:49:03 -230.830757 0.014750 BFGS: 11 11:49:03 -230.830800 0.010592 BFGS: 12 11:49:03 -230.830820 0.009722 BFGS: 13 11:49:03 -230.830837 0.009614 BFGS: 14 11:49:03 -230.830848 0.010006 BFGS: 15 11:49:03 -230.830857 0.010363 BFGS: 16 11:49:03 -230.830869 0.010474 BFGS: 17 11:49:03 -230.830891 0.010056 BFGS: 18 11:49:03 -230.830925 0.011811 BFGS: 19 11:49:03 -230.830968 0.011620 BFGS: 20 11:49:03 -230.831009 0.011603 BFGS: 21 11:49:03 -230.831042 0.010659 BFGS: 22 11:49:03 -230.831070 0.010987 BFGS: 23 11:49:03 -230.831089 0.007682 BFGS: 24 11:49:03 -230.831098 0.004629 BFGS: 25 11:49:03 -230.831101 0.002542 BFGS: 26 11:49:03 -230.831102 0.002370 BFGS: 27 11:49:03 -230.831103 0.001879 BFGS: 28 11:49:03 -230.831104 0.001232 BFGS: 29 11:49:03 -230.831104 0.000664 BFGS: 30 11:49:03 -230.831104 0.000630 BFGS: 31 11:49:03 -230.831104 0.000410 BFGS: 32 11:49:03 -230.831104 0.000172 BFGS: 33 11:49:03 -230.831104 0.000098 BFGS: 34 11:49:03 -230.831104 0.000095 BFGS: 35 11:49:03 -230.831104 0.000117 BFGS: 36 11:49:03 -230.831104 0.000119 BFGS: 37 11:49:03 -230.831104 0.000121 BFGS: 38 11:49:03 -230.831104 0.000081 BFGS: 39 11:49:03 -230.831104 0.000074 BFGS: 40 11:49:03 -230.831104 0.000047 BFGS: 41 11:49:03 -230.831104 0.000015 BFGS: 42 11:49:03 -230.831104 0.000006 BFGS: 43 11:49:03 -230.831104 0.000006 BFGS: 44 11:49:03 -230.831104 0.000008 BFGS: 45 11:49:03 -230.831104 0.000010 BFGS: 46 11:49:04 -230.831104 0.000011 BFGS: 47 11:49:04 -230.831104 0.000007 BFGS: 48 11:49:04 -230.831104 0.000005 BFGS: 49 11:49:04 -230.831104 0.000005 BFGS: 50 11:49:04 -230.831104 0.000008 BFGS: 51 11:49:04 -230.831104 0.000014 BFGS: 52 11:49:04 -230.831104 0.000016 BFGS: 53 11:49:04 -230.831104 0.000011 BFGS: 54 11:49:04 -230.831104 0.000003 BFGS: 55 11:49:04 -230.831104 0.000000 BFGS: 56 11:49:04 -230.831104 0.000000 BFGS: 57 11:49:04 -230.831104 0.000000 BFGS: 58 11:49:04 -230.831104 0.000000 BFGS: 59 11:49:04 -230.831104 0.000000 BFGS: 60 11:49:04 -230.831104 0.000000 BFGS: 61 11:49:04 -230.831104 0.000000 BFGS: 62 11:49:04 -230.831104 0.000000 BFGS: 63 11:49:04 -230.831104 0.000000 BFGS: 64 11:49:04 -230.831104 0.000000 BFGS: 65 11:49:04 -230.831104 0.000000 BFGS: 66 11:49:04 -230.831104 0.000000 BFGS: 67 11:49:04 -230.831104 0.000000 Minimization converged after 67 steps. Maximum force component: 8.808417106820343e-09 eV/Angstrom Maximum stress component: 4.424409069058118e-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 = [[0.00000000e+00 1.19577469e-43 9.72222228e-02] [0.00000000e+00 1.65793606e-35 2.08333334e-01] [3.52036069e-36 0.00000000e+00 3.19444445e-01] [0.00000000e+00 9.27954736e-36 4.30555556e-01] [1.43974621e-37 0.00000000e+00 5.41666667e-01] [0.00000000e+00 3.89749367e-37 6.52777778e-01] [4.17618858e-36 0.00000000e+00 7.63888889e-01] [4.00586434e-37 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 1.88299178e-36 9.44444445e-01] [7.52261255e-36 0.00000000e+00 7.22222223e-01] [1.84864316e-37 0.00000000e+00 6.11111112e-01] [0.00000000e+00 6.00267415e-36 5.00000001e-01] [0.00000000e+00 0.00000000e+00 3.88888889e-01] [1.10070343e-36 0.00000000e+00 2.77777778e-01] [0.00000000e+00 4.01307391e-36 1.66666667e-01] [0.00000000e+00 2.18870952e-37 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 5.59967184e-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([[3.0829872179340683, 1.030791574042971e-18, 2.685694369055412e-38], [-1.5414936089670341, 2.669945250273616, 4.817616888251747e-38], [3.947463396369451e-37, 1.1395275355724535e-36, 45.3104734047258]]) forces = [[ 7.00472505e-47 2.02207754e-46 8.04028755e-09] [-7.18564193e-47 -2.07430342e-46 -8.24795077e-09] [ 2.01341143e-47 5.81218248e-47 2.31106956e-09] [ 1.94021804e-47 5.60089267e-47 2.22705543e-09] [-1.95731750e-48 -5.65025427e-48 -2.24668284e-10] [ 1.38852168e-47 4.00829222e-47 1.59379754e-09] [ 1.62136539e-30 -1.40414362e-30 -3.25365157e-09] [-5.85833895e-47 -1.69114641e-46 -6.72442235e-09] [ 2.53338342e-32 1.44992026e-46 5.76490988e-09] [ 1.50371760e-47 4.34083218e-47 1.72602377e-09] [ 2.01088541e-47 5.80489054e-47 2.30817010e-09] [-7.26513121e-47 -2.09724986e-46 -8.33919156e-09] [-6.11140770e-47 -1.76420062e-46 -7.01490421e-09] [ 7.14448978e-47 2.06242389e-46 8.20071477e-09] [ 4.65167082e-47 1.34281346e-46 5.33936317e-09] [ 1.60050714e-47 4.62023781e-47 1.83712245e-09] [-4.32556072e-48 -1.24867416e-47 -4.96504171e-10] [-1.62136539e-30 1.40414362e-30 -3.84464283e-09] [-6.48412319e-47 -1.87179365e-46 -7.44272111e-09] [-5.04911490e-47 -1.45754498e-46 -5.79556447e-09] [ 3.84583478e-47 1.11019006e-46 4.41439418e-09] [-3.38877761e-47 -9.78249831e-47 -3.88976673e-09] [ 3.31945353e-47 9.58237816e-47 3.81019394e-09] [ 2.25158755e-47 6.49973351e-47 2.58445709e-09] [-7.67392205e-47 -2.21525689e-46 -8.80841711e-09] [ 6.55600114e-47 1.89254290e-46 7.52522533e-09] [-7.82906883e-49 -2.26004363e-48 -8.98650043e-11] [-6.07315453e-47 -1.75315794e-46 -6.97099578e-09] [-1.26482573e-47 -3.65121498e-47 -1.45181467e-09] [-4.94122736e-47 -1.42640072e-46 -5.67172709e-09] [ 5.74540595e-47 1.65854566e-46 6.59479360e-09] [ 2.73532479e-47 7.89615407e-47 3.13970894e-09] [ 1.04877364e-47 3.02753014e-47 1.20382193e-09] [ 6.25151831e-47 1.80464682e-46 7.17572846e-09] [-1.62136539e-30 1.40414362e-30 3.50607454e-09] [ 2.02670674e-31 -1.75517952e-31 -1.03611164e-09]] stress = [ 2.05646122e-12 2.05646122e-12 -4.42440907e-12 6.86113151e-45 2.37676885e-45 8.15398619e-28] energy per atom = -6.4119751184378355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0