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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 -230.425318 0.998086 BFGS: 1 11:49:03 -230.467614 0.962507 BFGS: 2 11:49:03 -230.590625 0.877022 BFGS: 3 11:49:03 -230.700248 0.833802 BFGS: 4 11:49:03 -230.804255 0.788331 BFGS: 5 11:49:03 -230.904355 0.739811 BFGS: 6 11:49:03 -231.000577 0.688991 BFGS: 7 11:49:03 -231.092372 0.652404 BFGS: 8 11:49:03 -231.178992 0.641346 BFGS: 9 11:49:03 -231.259652 0.614392 BFGS: 10 11:49:03 -231.333610 0.574747 BFGS: 11 11:49:03 -231.400196 0.524819 BFGS: 12 11:49:03 -231.458824 0.466405 BFGS: 13 11:49:03 -231.508980 0.400826 BFGS: 14 11:49:03 -231.550217 0.329015 BFGS: 15 11:49:03 -231.582138 0.251509 BFGS: 16 11:49:03 -231.604379 0.168369 BFGS: 17 11:49:03 -231.616580 0.079161 BFGS: 18 11:49:03 -231.618952 0.017239 BFGS: 19 11:49:03 -231.618974 0.012605 BFGS: 20 11:49:03 -231.619005 0.012558 BFGS: 21 11:49:03 -231.619010 0.012511 BFGS: 22 11:49:03 -231.619049 0.010248 BFGS: 23 11:49:03 -231.619070 0.011062 BFGS: 24 11:49:03 -231.619096 0.011975 BFGS: 25 11:49:03 -231.619116 0.009867 BFGS: 26 11:49:03 -231.619134 0.007891 BFGS: 27 11:49:03 -231.619142 0.004474 BFGS: 28 11:49:03 -231.619144 0.002537 BFGS: 29 11:49:04 -231.619145 0.002505 BFGS: 30 11:49:04 -231.619146 0.001482 BFGS: 31 11:49:04 -231.619146 0.000537 BFGS: 32 11:49:04 -231.619146 0.000466 BFGS: 33 11:49:04 -231.619146 0.000369 BFGS: 34 11:49:04 -231.619146 0.000160 BFGS: 35 11:49:04 -231.619146 0.000104 BFGS: 36 11:49:04 -231.619146 0.000103 BFGS: 37 11:49:04 -231.619146 0.000110 BFGS: 38 11:49:04 -231.619146 0.000106 BFGS: 39 11:49:04 -231.619146 0.000101 BFGS: 40 11:49:04 -231.619146 0.000069 BFGS: 41 11:49:04 -231.619146 0.000035 BFGS: 42 11:49:04 -231.619146 0.000016 BFGS: 43 11:49:04 -231.619146 0.000012 BFGS: 44 11:49:04 -231.619146 0.000010 BFGS: 45 11:49:04 -231.619146 0.000015 BFGS: 46 11:49:04 -231.619146 0.000021 BFGS: 47 11:49:04 -231.619146 0.000020 BFGS: 48 11:49:04 -231.619146 0.000014 BFGS: 49 11:49:04 -231.619146 0.000010 BFGS: 50 11:49:04 -231.619146 0.000014 BFGS: 51 11:49:04 -231.619146 0.000020 BFGS: 52 11:49:04 -231.619146 0.000020 BFGS: 53 11:49:04 -231.619146 0.000012 BFGS: 54 11:49:04 -231.619146 0.000004 BFGS: 55 11:49:04 -231.619146 0.000001 BFGS: 56 11:49:04 -231.619146 0.000000 BFGS: 57 11:49:04 -231.619146 0.000000 BFGS: 58 11:49:04 -231.619146 0.000000 BFGS: 59 11:49:04 -231.619146 0.000000 BFGS: 60 11:49:04 -231.619146 0.000000 BFGS: 61 11:49:04 -231.619146 0.000000 BFGS: 62 11:49:04 -231.619146 0.000000 BFGS: 63 11:49:04 -231.619146 0.000000 BFGS: 64 11:49:04 -231.619146 0.000000 Minimization converged after 64 steps. Maximum force component: 1.0024043817224992e-08 eV/Angstrom Maximum stress component: 1.1776692466385697e-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] [0.00000000e+00 2.80176259e-34 2.08333334e-01] [0.00000000e+00 0.00000000e+00 3.19444445e-01] [0.00000000e+00 0.00000000e+00 4.30555556e-01] [0.00000000e+00 0.00000000e+00 5.41666667e-01] [0.00000000e+00 1.83722137e-35 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 7.34888548e-35 7.22222223e-01] [0.00000000e+00 0.00000000e+00 6.11111112e-01] [0.00000000e+00 3.67444274e-35 5.00000001e-01] [0.00000000e+00 0.00000000e+00 3.88888889e-01] [0.00000000e+00 0.00000000e+00 2.77777778e-01] [0.00000000e+00 9.18610685e-36 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 5.50523849e-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([[3.026135526971232, 7.929430773992348e-18, 7.581248797761037e-21], [-1.513067763485616, 2.620710241651696, 1.516249759552208e-20], [1.1144196110013908e-19, 3.217052312009253e-19, 44.47492760158158]]) forces = [[-7.33644846e-30 -2.11785025e-29 -2.92787394e-09] [ 1.12150911e-29 3.23751794e-29 4.47578596e-09] [-1.91649005e-29 -5.53243022e-29 -7.64844366e-09] [ 2.07984939e-29 6.00400802e-29 8.30038793e-09] [-1.04563763e-29 -3.01849584e-29 -4.17299351e-09] [ 5.59203805e-30 1.61428234e-29 2.23170415e-09] [ 5.23852242e-31 1.51223116e-30 2.09062101e-10] [ 6.94921268e-30 2.00606491e-29 2.77333356e-09] [-2.74860587e-30 -8.22167723e-30 -1.13662590e-09] [ 4.51908603e-31 1.30454777e-30 1.80350401e-10] [ 1.49810729e-29 4.32466324e-29 5.97873662e-09] [ 2.16379287e-30 6.24633197e-30 8.63539462e-10] [ 3.53544569e-30 1.02059526e-29 1.41094691e-09] [-5.82900929e-30 -1.68269004e-29 -2.32627606e-09] [-5.51862263e-30 -1.35189528e-29 -1.96423056e-09] [-1.24657462e-29 -3.59855098e-29 -4.97490493e-09] [-9.63503063e-30 -2.78139376e-29 -3.84520593e-09] [ 1.67831769e-31 4.84488585e-31 6.69793110e-11] [ 9.37380098e-31 8.67840239e-30 1.00922737e-09] [ 2.03672393e-30 5.87951555e-30 8.12828027e-10] [-6.74024419e-32 -1.94574090e-31 -2.68993716e-11] [-8.21474884e-30 -2.37139373e-29 -3.27839134e-09] [ 8.02764285e-30 2.31738088e-29 3.20371996e-09] [ 3.03032797e-31 8.74780336e-31 1.20936150e-10] [-2.23729198e-30 -9.44471520e-30 -1.21043797e-09] [-4.62509365e-30 -1.33514953e-29 -1.84581017e-09] [ 2.15405027e-29 6.21820752e-29 8.59651328e-09] [ 1.89523500e-29 5.47107218e-29 7.56361773e-09] [ 8.19446646e-30 2.36553871e-29 3.27029692e-09] [ 7.63924424e-30 2.20525986e-29 3.04871550e-09] [-4.82137398e-30 -1.63300463e-29 -2.16231744e-09] [-8.24059950e-30 -2.37885617e-29 -3.28870797e-09] [-2.51175024e-29 -7.25079839e-29 -1.00240438e-08] [-8.11882732e-30 -2.34370357e-29 -3.24011040e-09] [-8.88098278e-31 -2.56371890e-30 -3.54427598e-10] [ 9.78322196e-31 2.07762053e-30 3.11043191e-10]] stress = [ 2.44530234e-12 2.44530234e-12 1.17766925e-11 -5.25017684e-27 -1.81871461e-27 -8.19617148e-28] energy per atom = -6.433865163222381 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0