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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 11:49:02 -228.113512 0.249044 BFGS: 1 11:49:02 -228.120471 0.187429 BFGS: 2 11:49:02 -228.122542 0.178500 BFGS: 3 11:49:02 -228.126173 0.165090 BFGS: 4 11:49:02 -228.130095 0.149079 BFGS: 5 11:49:02 -228.138237 0.163128 BFGS: 6 11:49:02 -228.146345 0.153604 BFGS: 7 11:49:02 -228.151341 0.096580 BFGS: 8 11:49:02 -228.152718 0.051910 BFGS: 9 11:49:02 -228.153023 0.024953 BFGS: 10 11:49:02 -228.153128 0.014452 BFGS: 11 11:49:02 -228.153170 0.012980 BFGS: 12 11:49:02 -228.153186 0.011978 BFGS: 13 11:49:02 -228.153199 0.011044 BFGS: 14 11:49:02 -228.153214 0.010188 BFGS: 15 11:49:02 -228.153231 0.010185 BFGS: 16 11:49:02 -228.153255 0.012087 BFGS: 17 11:49:02 -228.153288 0.011325 BFGS: 18 11:49:02 -228.153327 0.012507 BFGS: 19 11:49:02 -228.153362 0.012372 BFGS: 20 11:49:02 -228.153385 0.009062 BFGS: 21 11:49:02 -228.153396 0.005444 BFGS: 22 11:49:02 -228.153402 0.004542 BFGS: 23 11:49:02 -228.153405 0.002602 BFGS: 24 11:49:02 -228.153406 0.001647 BFGS: 25 11:49:02 -228.153406 0.001546 BFGS: 26 11:49:02 -228.153407 0.000974 BFGS: 27 11:49:02 -228.153407 0.000348 BFGS: 28 11:49:02 -228.153407 0.000218 BFGS: 29 11:49:02 -228.153407 0.000157 BFGS: 30 11:49:02 -228.153407 0.000166 BFGS: 31 11:49:02 -228.153407 0.000177 BFGS: 32 11:49:02 -228.153407 0.000200 BFGS: 33 11:49:02 -228.153407 0.000153 BFGS: 34 11:49:02 -228.153407 0.000066 BFGS: 35 11:49:02 -228.153407 0.000016 BFGS: 36 11:49:02 -228.153407 0.000009 BFGS: 37 11:49:02 -228.153407 0.000007 BFGS: 38 11:49:02 -228.153407 0.000008 BFGS: 39 11:49:02 -228.153407 0.000007 BFGS: 40 11:49:02 -228.153407 0.000004 BFGS: 41 11:49:02 -228.153407 0.000001 BFGS: 42 11:49:02 -228.153407 0.000001 BFGS: 43 11:49:02 -228.153407 0.000002 BFGS: 44 11:49:02 -228.153407 0.000003 BFGS: 45 11:49:02 -228.153407 0.000004 BFGS: 46 11:49:02 -228.153407 0.000004 BFGS: 47 11:49:02 -228.153407 0.000003 BFGS: 48 11:49:02 -228.153407 0.000002 BFGS: 49 11:49:02 -228.153407 0.000001 BFGS: 50 11:49:02 -228.153407 0.000001 BFGS: 51 11:49:02 -228.153407 0.000001 BFGS: 52 11:49:02 -228.153407 0.000000 BFGS: 53 11:49:02 -228.153407 0.000000 BFGS: 54 11:49:03 -228.153407 0.000000 BFGS: 55 11:49:03 -228.153407 0.000000 BFGS: 56 11:49:03 -228.153407 0.000000 BFGS: 57 11:49:03 -228.153407 0.000000 BFGS: 58 11:49:03 -228.153407 0.000000 BFGS: 59 11:49:03 -228.153407 0.000000 BFGS: 60 11:49:03 -228.153407 0.000000 BFGS: 61 11:49:03 -228.153407 0.000000 BFGS: 62 11:49:03 -228.153407 0.000000 BFGS: 63 11:49:03 -228.153407 0.000000 BFGS: 64 11:49:03 -228.153407 0.000000 BFGS: 65 11:49:03 -228.153407 0.000000 BFGS: 66 11:49:03 -228.153407 0.000000 BFGS: 67 11:49:03 -228.153407 0.000000 BFGS: 68 11:49:03 -228.153407 0.000000 BFGS: 69 11:49:03 -228.153407 0.000000 BFGS: 70 11:49:03 -228.153407 0.000000 Minimization converged after 70 steps. Maximum force component: 9.770584033355959e-09 eV/Angstrom Maximum stress component: 9.623634354760748e-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 3.91831450e-39 9.72222228e-02] [0.00000000e+00 9.78459381e-36 2.08333334e-01] [0.00000000e+00 2.98163645e-36 3.19444445e-01] [0.00000000e+00 1.67380554e-35 4.30555556e-01] [1.09790850e-35 0.00000000e+00 5.41666667e-01] [8.05413890e-36 0.00000000e+00 6.52777778e-01] [5.77155051e-36 0.00000000e+00 7.63888889e-01] [0.00000000e+00 1.89331790e-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] [0.00000000e+00 2.24338811e-37 9.44444445e-01] [2.04434615e-36 0.00000000e+00 7.22222223e-01] [9.27580393e-37 0.00000000e+00 6.11111112e-01] [0.00000000e+00 5.51744504e-36 5.00000001e-01] [5.24014417e-37 0.00000000e+00 3.88888889e-01] [0.00000000e+00 3.77900675e-37 2.77777778e-01] [0.00000000e+00 1.81628609e-36 1.66666667e-01] [0.00000000e+00 2.00612047e-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 5.41521716e-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([[3.0846778118451788, 8.733557789522384e-19, 1.4910152425612798e-35], [-1.5423389059225894, 2.6714093475481198, 2.9820656214488066e-35], [2.191523095143642e-34, 6.3277760904079425e-34, 45.335319959507885]]) forces = [[-4.72312991e-44 -1.36375056e-43 -9.77058403e-09] [ 4.02989622e-44 1.16358714e-43 8.33651422e-09] [-2.58332053e-44 -7.45904706e-44 -5.34403051e-09] [ 1.36318126e-44 3.93603233e-44 2.81996838e-09] [-1.01079755e-44 -2.91856408e-44 -2.09100377e-09] [ 5.03656915e-45 1.45425261e-44 1.04189855e-09] [-1.82227871e-45 -5.26162451e-45 -3.76968824e-10] [ 3.63388224e-44 1.04924257e-43 7.51729309e-09] [-2.05537664e-44 -5.93466854e-44 -4.25189029e-09] [-3.02796217e-45 -8.74289970e-45 -6.26384609e-10] [ 8.49784601e-45 2.45365732e-44 1.75792155e-09] [ 3.24450897e-30 -2.80982719e-30 7.71417314e-09] [ 3.63190095e-44 1.04867049e-43 7.51319446e-09] [ 8.11127244e-31 -7.02456799e-31 -9.14515051e-09] [-1.78892504e-44 -5.16531956e-44 -3.70069060e-09] [-2.42224493e-44 -6.99395940e-44 -5.01081869e-09] [ 1.31594703e-45 3.79964881e-45 2.72225648e-10] [ 9.92247136e-45 2.86500184e-44 2.05262913e-09] [ 2.57779385e-44 7.44308940e-44 5.33259765e-09] [ 2.50014158e-44 7.21887720e-44 5.17196094e-09] [-8.11127244e-31 7.02456799e-31 -4.40806481e-09] [ 2.51604607e-44 7.26479963e-44 5.20486204e-09] [-5.79436830e-45 -1.67305858e-44 -1.19866198e-09] [-1.14221754e-44 -3.29802448e-44 -2.36286798e-09] [ 2.92396262e-44 8.44261272e-44 6.04870564e-09] [-3.69498821e-44 -1.06688623e-43 -7.64370099e-09] [ 3.15041100e-44 9.09645692e-44 6.51715198e-09] [ 3.06413414e-44 8.84734220e-44 6.33867387e-09] [ 3.00330610e-44 8.67170809e-44 6.21284089e-09] [ 2.71187714e-44 7.83023977e-44 5.60997135e-09] [-1.97307038e-44 -5.69701849e-44 -4.08162603e-09] [-2.84454460e-44 -8.21330212e-44 -5.88441617e-09] [-3.03603681e-44 -8.76621433e-44 -6.28054984e-09] [-4.08564097e-44 -1.17968281e-43 -8.45183156e-09] [ 8.11127244e-31 -7.02456799e-31 -3.37345949e-09] [-7.05711300e-45 -2.03766189e-44 -1.45988183e-09]] stress = [-9.62363435e-12 -9.62363435e-12 -2.89845311e-12 2.49295307e-42 8.63584265e-43 1.64925550e-27] energy per atom = -6.337594632028321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0