element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:01:09 -304.210169 0.2363 BFGS: 1 16:01:09 -304.214370 0.2208 BFGS: 2 16:01:10 -304.218999 0.2007 BFGS: 3 16:01:10 -304.224009 0.1830 BFGS: 4 16:01:10 -304.234828 0.2469 BFGS: 5 16:01:10 -304.247933 0.2665 BFGS: 6 16:01:10 -304.260485 0.1999 BFGS: 7 16:01:10 -304.271195 0.1528 BFGS: 8 16:01:10 -304.275390 0.1138 BFGS: 9 16:01:10 -304.277129 0.0672 BFGS: 10 16:01:10 -304.277962 0.0495 BFGS: 11 16:01:10 -304.278657 0.0456 BFGS: 12 16:01:10 -304.279212 0.0343 BFGS: 13 16:01:10 -304.279570 0.0292 BFGS: 14 16:01:10 -304.279817 0.0244 BFGS: 15 16:01:10 -304.280051 0.0271 BFGS: 16 16:01:10 -304.280242 0.0219 BFGS: 17 16:01:10 -304.280322 0.0105 BFGS: 18 16:01:10 -304.280335 0.0043 BFGS: 19 16:01:10 -304.280336 0.0040 BFGS: 20 16:01:10 -304.280337 0.0039 BFGS: 21 16:01:10 -304.280339 0.0034 BFGS: 22 16:01:10 -304.280343 0.0053 BFGS: 23 16:01:10 -304.280349 0.0067 BFGS: 24 16:01:10 -304.280355 0.0051 BFGS: 25 16:01:10 -304.280358 0.0019 BFGS: 26 16:01:11 -304.280358 0.0003 BFGS: 27 16:01:11 -304.280358 0.0001 BFGS: 28 16:01:11 -304.280358 0.0001 BFGS: 29 16:01:11 -304.280358 0.0000 BFGS: 30 16:01:11 -304.280358 0.0000 BFGS: 31 16:01:11 -304.280358 0.0000 BFGS: 32 16:01:11 -304.280358 0.0000 BFGS: 33 16:01:11 -304.280358 0.0000 BFGS: 34 16:01:11 -304.280358 0.0000 BFGS: 35 16:01:11 -304.280358 0.0000 BFGS: 36 16:01:11 -304.280358 0.0000 BFGS: 37 16:01:11 -304.280358 0.0000 BFGS: 38 16:01:11 -304.280358 0.0000 BFGS: 39 16:01:11 -304.280358 0.0000 BFGS: 40 16:01:11 -304.280358 0.0000 BFGS: 41 16:01:11 -304.280358 0.0000 BFGS: 42 16:01:11 -304.280358 0.0000 BFGS: 43 16:01:11 -304.280358 0.0000 BFGS: 44 16:01:11 -304.280358 0.0000 BFGS: 45 16:01:12 -304.280358 0.0000 Minimization converged after 45 steps. Maximum force component: 8.824809166817191e-09 eV/Angstrom Maximum stress component: 4.37940110816254e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995394e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.082510379047241, -2.1608580581455472e-19, -8.841576123853403e-18], [-1.5412551895236202, 2.669532295684111, 8.82415541850026e-18], [4.757180355434049e-17, -1.2131364539199938e-16, 60.404620443014196]]) forces = [[ 1.42467108e-27 -3.63307737e-27 1.80898578e-09] [ 1.42467108e-27 -3.63307737e-27 1.80898578e-09] [ 1.42467108e-27 -3.63307737e-27 1.80898578e-09] [-2.91610977e-28 7.40443910e-28 -3.68216596e-10] [-2.90800420e-28 7.39975934e-28 -3.68216596e-10] [-2.90530234e-28 7.39975934e-28 -3.68216596e-10] [-6.47971549e-27 1.65240300e-26 -8.22766273e-09] [-6.47971549e-27 1.65240300e-26 -8.22766273e-09] [-6.47971549e-27 1.65240300e-26 -8.22766273e-09] [ 3.61552313e-27 -9.22091553e-27 4.59152117e-09] [ 3.61552313e-27 -9.22044756e-27 4.59152117e-09] [ 3.61552313e-27 -9.22044756e-27 4.59152117e-09] [-4.17497514e-27 1.06462313e-26 -5.30051688e-09] [-4.17470495e-27 1.06457633e-26 -5.30051688e-09] [-4.17470495e-27 1.06455293e-26 -5.30051688e-09] [ 2.31933222e-27 -5.91456756e-27 2.94498782e-09] [ 2.31933222e-27 -5.91456756e-27 2.94498782e-09] [ 2.31933222e-27 -5.91456756e-27 2.94498782e-09] [-5.23188758e-27 1.33422922e-26 -6.64352495e-09] [-5.23158362e-27 1.33415902e-26 -6.64352495e-09] [-5.23185381e-27 1.33420582e-26 -6.64352495e-09] [ 6.94999960e-27 -1.77233093e-26 8.82480917e-09] [ 6.94999960e-27 -1.77233093e-26 8.82480917e-09] [ 6.94999960e-27 -1.77233093e-26 8.82480917e-09] [ 6.47529193e-27 -1.65127494e-26 8.22204587e-09] [ 6.47529193e-27 -1.65127494e-26 8.22204587e-09] [ 6.47529193e-27 -1.65127494e-26 8.22204587e-09] [ 5.04756137e-27 -1.28718700e-26 6.40917531e-09] [ 5.04756137e-27 -1.28718700e-26 6.40917531e-09] [ 5.04756137e-27 -1.28718700e-26 6.40917531e-09] [ 2.49936582e-27 -6.37321921e-27 3.17324364e-09] [ 2.49909563e-27 -6.37298523e-27 3.17324364e-09] [ 2.49909563e-27 -6.37298523e-27 3.17324364e-09] [-1.58552842e-27 4.04372438e-27 -2.01392161e-09] [-1.58579861e-27 4.04419236e-27 -2.01392161e-09] [-1.58586615e-27 4.04442635e-27 -2.01392161e-09] [-4.27209776e-27 1.08943474e-26 -5.42452513e-09] [-4.27209776e-27 1.08943474e-26 -5.42452513e-09] [-4.27209776e-27 1.08943474e-26 -5.42452513e-09] [-5.75991262e-27 1.46834306e-26 -7.31025745e-09] [-5.75937225e-27 1.46834306e-26 -7.31025745e-09] [-5.75991262e-27 1.46834306e-26 -7.31025745e-09] [-2.91368629e-27 7.43023973e-27 -3.69967294e-09] [-2.91368629e-27 7.43023973e-27 -3.69967294e-09] [-2.91368629e-27 7.43023973e-27 -3.69967294e-09] [ 2.37304170e-27 -6.05198801e-27 3.01352887e-09] [ 2.37331188e-27 -6.05222200e-27 3.01352887e-09] [ 2.37304170e-27 -6.05175403e-27 3.01352887e-09]] stress = [ 1.78744301e-11 1.78744301e-11 -4.37940111e-11 5.14470392e-27 -8.86328703e-27 -5.00229282e-27] energy per atom = -6.33917412429793 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0