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_2005SiII_SiC__MO_408791041969_004 ==== 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 12:14:43 -304.210164 0.236294 BFGS: 1 12:14:43 -304.214366 0.220793 BFGS: 2 12:14:44 -304.218994 0.200682 BFGS: 3 12:14:44 -304.224004 0.182985 BFGS: 4 12:14:44 -304.234823 0.246948 BFGS: 5 12:14:44 -304.247928 0.266545 BFGS: 6 12:14:44 -304.260480 0.199859 BFGS: 7 12:14:44 -304.271191 0.152789 BFGS: 8 12:14:44 -304.275385 0.113782 BFGS: 9 12:14:44 -304.277124 0.067216 BFGS: 10 12:14:44 -304.277957 0.049475 BFGS: 11 12:14:44 -304.278652 0.045611 BFGS: 12 12:14:44 -304.279207 0.034266 BFGS: 13 12:14:44 -304.279566 0.029249 BFGS: 14 12:14:44 -304.279813 0.024361 BFGS: 15 12:14:44 -304.280046 0.027125 BFGS: 16 12:14:44 -304.280237 0.021851 BFGS: 17 12:14:44 -304.280317 0.010461 BFGS: 18 12:14:44 -304.280330 0.004271 BFGS: 19 12:14:44 -304.280332 0.004031 BFGS: 20 12:14:45 -304.280332 0.003870 BFGS: 21 12:14:45 -304.280334 0.003392 BFGS: 22 12:14:45 -304.280338 0.005272 BFGS: 23 12:14:45 -304.280345 0.006705 BFGS: 24 12:14:45 -304.280351 0.005141 BFGS: 25 12:14:45 -304.280353 0.001880 BFGS: 26 12:14:45 -304.280353 0.000284 BFGS: 27 12:14:45 -304.280353 0.000115 BFGS: 28 12:14:45 -304.280353 0.000082 BFGS: 29 12:14:45 -304.280353 0.000047 BFGS: 30 12:14:45 -304.280353 0.000036 BFGS: 31 12:14:45 -304.280353 0.000023 BFGS: 32 12:14:45 -304.280353 0.000015 BFGS: 33 12:14:45 -304.280353 0.000017 BFGS: 34 12:14:45 -304.280353 0.000017 BFGS: 35 12:14:45 -304.280353 0.000016 BFGS: 36 12:14:45 -304.280353 0.000007 BFGS: 37 12:14:45 -304.280353 0.000001 BFGS: 38 12:14:45 -304.280353 0.000000 BFGS: 39 12:14:45 -304.280353 0.000000 BFGS: 40 12:14:45 -304.280353 0.000000 BFGS: 41 12:14:45 -304.280353 0.000000 BFGS: 42 12:14:45 -304.280353 0.000000 BFGS: 43 12:14:45 -304.280353 0.000000 BFGS: 44 12:14:45 -304.280353 0.000000 BFGS: 45 12:14:45 -304.280353 0.000000 Minimization converged after 45 steps. Maximum force component: 8.824624077933811e-09 eV/Angstrom Maximum stress component: 4.379596117481872e-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([[3.0825103848707354, 1.9144614321590002e-18, -8.841574795934884e-18], [-1.5412551924353675, 2.669532300727404, 8.824154098409032e-18], [4.7571830049607887e-17, -1.213136606882373e-16, 60.40462055713092]]) forces = [[ 1.42445765e-27 -3.63253153e-27 1.80871377e-09] [ 1.42445765e-27 -3.63253153e-27 1.80871377e-09] [ 1.42445765e-27 -3.63253153e-27 1.80871377e-09] [-2.90066967e-28 7.39704266e-28 -3.68314296e-10] [-2.90066967e-28 7.39704266e-28 -3.68314296e-10] [-2.90066967e-28 7.39704266e-28 -3.68314296e-10] [-6.47975255e-27 1.65241173e-26 -8.22770521e-09] [-6.47975255e-27 1.65241173e-26 -8.22770521e-09] [-6.47975255e-27 1.65241173e-26 -8.22770521e-09] [ 3.61377177e-27 -9.21917550e-27 4.59135324e-09] [ 3.61377177e-27 -9.21917550e-27 4.59135324e-09] [ 3.61377177e-27 -9.21917550e-27 4.59135324e-09] [-4.17434160e-27 1.06450532e-26 -5.30039564e-09] [-4.17434160e-27 1.06450532e-26 -5.30039564e-09] [-4.17434160e-27 1.06450532e-26 -5.30039564e-09] [ 2.31928201e-27 -5.91443699e-27 2.94492244e-09] [ 2.31928201e-27 -5.91443699e-27 2.94492244e-09] [ 2.31928201e-27 -5.91443699e-27 2.94492244e-09] [-5.23213335e-27 1.33425443e-26 -6.64353315e-09] [-5.23213335e-27 1.33425443e-26 -6.64353315e-09] [-5.23213335e-27 1.33425443e-26 -6.64353315e-09] [ 6.94985769e-27 -1.77229398e-26 8.82462408e-09] [ 6.94985769e-27 -1.77229398e-26 8.82462408e-09] [ 6.94985769e-27 -1.77229398e-26 8.82462408e-09] [ 6.47542117e-27 -1.65130718e-26 8.22220541e-09] [ 6.47542117e-27 -1.65130718e-26 8.22220541e-09] [ 6.47542117e-27 -1.65130718e-26 8.22220541e-09] [ 5.04766125e-27 -1.28721191e-26 6.40929857e-09] [ 5.04766125e-27 -1.28721191e-26 6.40929857e-09] [ 5.04766125e-27 -1.28721191e-26 6.40929857e-09] [ 2.49926143e-27 -6.37340530e-27 3.17345241e-09] [ 2.49926143e-27 -6.37340530e-27 3.17345241e-09] [ 2.49926143e-27 -6.37340530e-27 3.17345241e-09] [-1.58599229e-27 4.04446351e-27 -2.01382336e-09] [-1.58599229e-27 4.04446351e-27 -2.01382336e-09] [-1.58599229e-27 4.04446351e-27 -2.01382336e-09] [-4.27207680e-27 1.08942892e-26 -5.42449550e-09] [-4.27207680e-27 1.08942892e-26 -5.42449550e-09] [-4.27207680e-27 1.08942892e-26 -5.42449550e-09] [-5.75716419e-27 1.46814336e-26 -7.31019425e-09] [-5.75716419e-27 1.46814336e-26 -7.31019425e-09] [-5.75716419e-27 1.46814336e-26 -7.31019425e-09] [-2.91362666e-27 7.43008446e-27 -3.69959517e-09] [-2.91362666e-27 7.43008446e-27 -3.69959517e-09] [-2.91362666e-27 7.43008446e-27 -3.69959517e-09] [ 2.37327875e-27 -6.05213490e-27 3.01348513e-09] [ 2.37327875e-27 -6.05213490e-27 3.01348513e-09] [ 2.37327875e-27 -6.05213490e-27 3.01348513e-09]] stress = [ 1.78752092e-11 1.78752092e-11 -4.37959612e-11 5.14493581e-27 -8.86368660e-27 -6.52936641e-27] energy per atom = -6.339174030312104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0