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 13:17:03 -304.210169 0.236294 BFGS: 1 13:17:03 -304.214370 0.220793 BFGS: 2 13:17:04 -304.218999 0.200682 BFGS: 3 13:17:04 -304.224009 0.182986 BFGS: 4 13:17:05 -304.234828 0.246948 BFGS: 5 13:17:06 -304.247933 0.266545 BFGS: 6 13:17:07 -304.260485 0.199859 BFGS: 7 13:17:07 -304.271195 0.152789 BFGS: 8 13:17:09 -304.275390 0.113782 BFGS: 9 13:17:09 -304.277129 0.067216 BFGS: 10 13:17:10 -304.277962 0.049475 BFGS: 11 13:17:10 -304.278657 0.045612 BFGS: 12 13:17:11 -304.279212 0.034266 BFGS: 13 13:17:11 -304.279570 0.029249 BFGS: 14 13:17:12 -304.279817 0.024361 BFGS: 15 13:17:12 -304.280051 0.027125 BFGS: 16 13:17:13 -304.280242 0.021851 BFGS: 17 13:17:14 -304.280322 0.010461 BFGS: 18 13:17:14 -304.280335 0.004271 BFGS: 19 13:17:14 -304.280336 0.004031 BFGS: 20 13:17:14 -304.280337 0.003870 BFGS: 21 13:17:15 -304.280339 0.003392 BFGS: 22 13:17:16 -304.280343 0.005272 BFGS: 23 13:17:17 -304.280349 0.006705 BFGS: 24 13:17:17 -304.280355 0.005141 BFGS: 25 13:17:18 -304.280358 0.001880 BFGS: 26 13:17:18 -304.280358 0.000284 BFGS: 27 13:17:19 -304.280358 0.000115 BFGS: 28 13:17:21 -304.280358 0.000082 BFGS: 29 13:17:22 -304.280358 0.000047 BFGS: 30 13:17:23 -304.280358 0.000036 BFGS: 31 13:17:25 -304.280358 0.000023 BFGS: 32 13:17:26 -304.280358 0.000015 BFGS: 33 13:17:28 -304.280358 0.000017 BFGS: 34 13:17:28 -304.280358 0.000017 BFGS: 35 13:17:29 -304.280358 0.000016 BFGS: 36 13:17:29 -304.280358 0.000007 BFGS: 37 13:17:30 -304.280358 0.000001 BFGS: 38 13:17:31 -304.280358 0.000000 BFGS: 39 13:17:32 -304.280358 0.000000 BFGS: 40 13:17:32 -304.280358 0.000000 BFGS: 41 13:17:33 -304.280358 0.000000 BFGS: 42 13:17:34 -304.280358 0.000000 BFGS: 43 13:17:34 -304.280358 0.000000 BFGS: 44 13:17:35 -304.280358 0.000000 BFGS: 45 13:17:35 -304.280358 0.000000 Minimization converged after 45 steps. Maximum force component: 8.824565143594923e-09 eV/Angstrom Maximum stress component: 4.3795680284196466e-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([[3.082510379047242, -3.58562894845302e-19, -8.841576123853096e-18], [-1.5412551895236208, 2.66953229568411, 8.824155418499902e-18], [4.757180355434652e-17, -1.2131364539200412e-16, 60.40462044301421]]) forces = [[ 1.42452563e-27 -3.63270644e-27 1.80880108e-09] [ 1.42452563e-27 -3.63270644e-27 1.80880108e-09] [ 1.42452563e-27 -3.63270644e-27 1.80880108e-09] [-2.90011670e-28 7.39563572e-28 -3.68244287e-10] [-2.90011670e-28 7.39563572e-28 -3.68244287e-10] [-2.90011670e-28 7.39563572e-28 -3.68244287e-10] [-6.47976114e-27 1.65241464e-26 -8.22772069e-09] [-6.47976114e-27 1.65241464e-26 -8.22772069e-09] [-6.47976114e-27 1.65241464e-26 -8.22772069e-09] [ 3.61594105e-27 -9.22107125e-27 4.59136569e-09] [ 3.61594105e-27 -9.22107125e-27 4.59136569e-09] [ 3.61594105e-27 -9.22107125e-27 4.59136569e-09] [-4.17435881e-27 1.06451016e-26 -5.30042043e-09] [-4.17435881e-27 1.06451016e-26 -5.30042043e-09] [-4.17435881e-27 1.06451016e-26 -5.30042043e-09] [ 2.31920920e-27 -5.91425387e-27 2.94483163e-09] [ 2.31920920e-27 -5.91425387e-27 2.94483163e-09] [ 2.31920920e-27 -5.91425387e-27 2.94483163e-09] [-5.23228524e-27 1.33429374e-26 -6.64372970e-09] [-5.23228524e-27 1.33429374e-26 -6.64372970e-09] [-5.23228524e-27 1.33429374e-26 -6.64372970e-09] [ 6.94980742e-27 -1.77228192e-26 8.82456514e-09] [ 6.94980742e-27 -1.77228192e-26 8.82456514e-09] [ 6.94980742e-27 -1.77228192e-26 8.82456514e-09] [ 6.47537710e-27 -1.65129665e-26 8.22215402e-09] [ 6.47537710e-27 -1.65129665e-26 8.22215402e-09] [ 6.47537710e-27 -1.65129665e-26 8.22215402e-09] [ 5.04755172e-27 -1.28718454e-26 6.40916305e-09] [ 5.04755172e-27 -1.28718454e-26 6.40916305e-09] [ 5.04755172e-27 -1.28718454e-26 6.40916305e-09] [ 2.49920406e-27 -6.37326173e-27 3.17338132e-09] [ 2.49920406e-27 -6.37326173e-27 3.17338132e-09] [ 2.49920406e-27 -6.37326173e-27 3.17338132e-09] [-1.58372780e-27 4.04233067e-27 -2.01369368e-09] [-1.58372780e-27 4.04233067e-27 -2.01369368e-09] [-1.58372780e-27 4.04233067e-27 -2.01369368e-09] [-4.27208417e-27 1.08943127e-26 -5.42450787e-09] [-4.27208417e-27 1.08943127e-26 -5.42450787e-09] [-4.27208417e-27 1.08943127e-26 -5.42450787e-09] [-5.75701956e-27 1.46811741e-26 -7.31009507e-09] [-5.75708288e-27 1.46812326e-26 -7.31009507e-09] [-5.75708288e-27 1.46812326e-26 -7.31009507e-09] [-2.91351537e-27 7.42980388e-27 -3.69945592e-09] [-2.91351537e-27 7.42980388e-27 -3.69945592e-09] [-2.91351537e-27 7.42980388e-27 -3.69945592e-09] [ 2.37336959e-27 -6.05236916e-27 3.01360215e-09] [ 2.37336959e-27 -6.05236916e-27 3.01360215e-09] [ 2.37336959e-27 -6.05236916e-27 3.01360215e-09]] stress = [ 1.78763003e-11 1.78763003e-11 -4.37956803e-11 5.14490457e-27 -8.86362579e-27 -8.28534015e-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