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: EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_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 12:43:35 -228.113512 0.249044 BFGS: 1 12:43:35 -228.120471 0.187429 BFGS: 2 12:43:35 -228.122542 0.178500 BFGS: 3 12:43:35 -228.126173 0.165090 BFGS: 4 12:43:35 -228.130095 0.149079 BFGS: 5 12:43:35 -228.138237 0.163128 BFGS: 6 12:43:35 -228.146345 0.153604 BFGS: 7 12:43:35 -228.151341 0.096580 BFGS: 8 12:43:35 -228.152718 0.051910 BFGS: 9 12:43:35 -228.153023 0.024953 BFGS: 10 12:43:35 -228.153128 0.014452 BFGS: 11 12:43:35 -228.153170 0.012980 BFGS: 12 12:43:36 -228.153186 0.011978 BFGS: 13 12:43:36 -228.153199 0.011044 BFGS: 14 12:43:36 -228.153214 0.010188 BFGS: 15 12:43:36 -228.153231 0.010185 BFGS: 16 12:43:36 -228.153255 0.012087 BFGS: 17 12:43:36 -228.153288 0.011325 BFGS: 18 12:43:36 -228.153327 0.012507 BFGS: 19 12:43:36 -228.153362 0.012372 BFGS: 20 12:43:36 -228.153385 0.009062 BFGS: 21 12:43:36 -228.153396 0.005444 BFGS: 22 12:43:36 -228.153402 0.004542 BFGS: 23 12:43:36 -228.153405 0.002602 BFGS: 24 12:43:36 -228.153406 0.001647 BFGS: 25 12:43:36 -228.153406 0.001546 BFGS: 26 12:43:36 -228.153407 0.000974 BFGS: 27 12:43:36 -228.153407 0.000348 BFGS: 28 12:43:36 -228.153407 0.000218 BFGS: 29 12:43:37 -228.153407 0.000157 BFGS: 30 12:43:37 -228.153407 0.000166 BFGS: 31 12:43:37 -228.153407 0.000177 BFGS: 32 12:43:37 -228.153407 0.000200 BFGS: 33 12:43:37 -228.153407 0.000153 BFGS: 34 12:43:37 -228.153407 0.000066 BFGS: 35 12:43:37 -228.153407 0.000016 BFGS: 36 12:43:37 -228.153407 0.000009 BFGS: 37 12:43:37 -228.153407 0.000007 BFGS: 38 12:43:37 -228.153407 0.000008 BFGS: 39 12:43:37 -228.153407 0.000007 BFGS: 40 12:43:37 -228.153407 0.000004 BFGS: 41 12:43:37 -228.153407 0.000001 BFGS: 42 12:43:37 -228.153407 0.000001 BFGS: 43 12:43:37 -228.153407 0.000002 BFGS: 44 12:43:37 -228.153407 0.000003 BFGS: 45 12:43:37 -228.153407 0.000004 BFGS: 46 12:43:38 -228.153407 0.000004 BFGS: 47 12:43:38 -228.153407 0.000003 BFGS: 48 12:43:38 -228.153407 0.000002 BFGS: 49 12:43:38 -228.153407 0.000001 BFGS: 50 12:43:38 -228.153407 0.000001 BFGS: 51 12:43:38 -228.153407 0.000001 BFGS: 52 12:43:38 -228.153407 0.000000 BFGS: 53 12:43:38 -228.153407 0.000000 BFGS: 54 12:43:38 -228.153407 0.000000 BFGS: 55 12:43:38 -228.153407 0.000000 BFGS: 56 12:43:38 -228.153407 0.000000 BFGS: 57 12:43:38 -228.153407 0.000000 BFGS: 58 12:43:38 -228.153407 0.000000 BFGS: 59 12:43:38 -228.153407 0.000000 BFGS: 60 12:43:38 -228.153407 0.000000 BFGS: 61 12:43:38 -228.153407 0.000000 BFGS: 62 12:43:38 -228.153407 0.000000 BFGS: 63 12:43:39 -228.153407 0.000000 BFGS: 64 12:43:39 -228.153407 0.000000 BFGS: 65 12:43:39 -228.153407 0.000000 BFGS: 66 12:43:39 -228.153407 0.000000 BFGS: 67 12:43:39 -228.153407 0.000000 BFGS: 68 12:43:39 -228.153407 0.000000 BFGS: 69 12:43:39 -228.153407 0.000000 BFGS: 70 12:43:39 -228.153407 0.000000 Minimization converged after 70 steps. Maximum force component: 9.770556562098228e-09 eV/Angstrom Maximum stress component: 9.62439972551185e-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 = [[1.95915725e-39 0.00000000e+00 9.72222228e-02] [0.00000000e+00 1.34956413e-35 2.08333334e-01] [8.69001035e-37 0.00000000e+00 3.19444445e-01] [0.00000000e+00 6.95580606e-36 4.30555556e-01] [0.00000000e+00 4.48157221e-36 5.41666667e-01] [0.00000000e+00 8.40183487e-36 6.52777778e-01] [2.55741002e-36 0.00000000e+00 7.63888889e-01] [1.35044758e-36 3.07292093e-37 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] [2.14123786e-38 0.00000000e+00 9.44444445e-01] [6.66882887e-37 0.00000000e+00 7.22222223e-01] [0.00000000e+00 3.50689151e-36 6.11111112e-01] [5.08114321e-37 0.00000000e+00 5.00000001e-01] [0.00000000e+00 1.77798005e-36 3.88888889e-01] [0.00000000e+00 2.16661268e-36 2.77777778e-01] [1.01542281e-36 0.00000000e+00 1.66666667e-01] [0.00000000e+00 4.07301522e-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 5.41523271e-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([[3.0846778118451783, -4.1578407663781147e-20, 2.650252440783745e-44], [-1.5423389059225892, 2.67140934754812, -2.5923541232113896e-40], [3.895054180490838e-43, -2.1633215119874588e-40, 45.33531995950786]]) forces = [[-8.39452489e-53 4.66233727e-50 -9.77055656e-09] [ 7.16236026e-53 -3.97799037e-50 8.33641533e-09] [-4.59135037e-53 2.55004592e-50 -5.34396516e-09] [ 1.62225449e-30 -1.40491360e-30 2.81990346e-09] [-1.79678248e-53 9.97936874e-51 -2.09131131e-09] [-1.62225449e-30 1.40491360e-30 1.04248987e-09] [-3.23995500e-54 1.79947801e-51 -3.77104887e-10] [ 6.45779741e-53 -3.58667464e-50 7.51636044e-09] [-3.65318692e-53 2.02898791e-50 -4.25201782e-09] [-5.38155438e-54 2.98892693e-51 -6.26369951e-10] [-4.05563622e-31 -2.92230818e-51 1.75800816e-09] [ 6.62775312e-53 -3.68106841e-50 7.71417533e-09] [-1.62225449e-30 1.40491360e-30 7.51332634e-09] [-7.85697401e-53 4.36378035e-50 -9.14489027e-09] [-3.17950546e-53 1.76590421e-50 -3.70069044e-09] [-4.30500773e-53 2.39101060e-50 -5.01068519e-09] [ 2.33862976e-54 -1.29888003e-51 2.72197827e-10] [ 1.76343321e-53 -9.79414616e-51 2.05249542e-09] [ 4.58192112e-53 -2.54480890e-50 5.33299026e-09] [ 1.62225449e-30 -1.40491360e-30 5.17209240e-09] [-3.78770656e-53 2.10370041e-50 -4.40858794e-09] [ 4.47189084e-53 -2.48369784e-50 5.20492380e-09] [-1.02985189e-53 5.71981968e-51 -1.19866536e-09] [-1.62225449e-30 1.40491360e-30 -2.36282492e-09] [ 5.19686220e-53 -2.88634850e-50 6.04873257e-09] [-1.62225449e-30 1.40491360e-30 -7.64376361e-09] [ 5.59931301e-53 -3.10987055e-50 6.51715317e-09] [ 1.62225449e-30 -1.40491360e-30 6.33847723e-09] [ 1.62225449e-30 -1.40491360e-30 6.21323930e-09] [ 4.81961116e-53 -2.67682246e-50 5.60964248e-09] [-3.50645541e-53 1.94749291e-50 -4.08123406e-09] [-5.05579897e-53 2.80800168e-50 -5.88454623e-09] [-5.39597482e-53 2.99693608e-50 -6.28048375e-09] [-7.26165027e-53 4.03313626e-50 -8.45198098e-09] [-2.89824342e-53 1.60969066e-50 -3.37332388e-09] [-1.25405604e-53 6.96505433e-51 -1.45962107e-09]] stress = [-9.62439973e-12 -9.62439973e-12 -2.89890343e-12 1.10402619e-49 3.83580502e-50 -1.45123846e-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