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_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 13:17:06 -297.233138 0.716474 BFGS: 1 13:17:07 -297.255594 0.694754 BFGS: 2 13:17:07 -297.343423 0.641109 BFGS: 3 13:17:08 -297.419855 0.610481 BFGS: 4 13:17:08 -297.492720 0.575759 BFGS: 5 13:17:09 -297.563453 0.641530 BFGS: 6 13:17:10 -297.631953 0.674315 BFGS: 7 13:17:11 -297.697668 0.680577 BFGS: 8 13:17:12 -297.759918 0.666338 BFGS: 9 13:17:12 -297.818015 0.635896 BFGS: 10 13:17:12 -297.871311 0.592399 BFGS: 11 13:17:12 -297.919218 0.538167 BFGS: 12 13:17:13 -297.961215 0.474902 BFGS: 13 13:17:13 -297.996837 0.403804 BFGS: 14 13:17:14 -298.025668 0.325614 BFGS: 15 13:17:14 -298.047321 0.242477 BFGS: 16 13:17:15 -298.061420 0.152166 BFGS: 17 13:17:16 -298.067563 0.050550 BFGS: 18 13:17:17 -298.067973 0.027717 BFGS: 19 13:17:18 -298.068276 0.025853 BFGS: 20 13:17:19 -298.068687 0.024100 BFGS: 21 13:17:21 -298.068900 0.028159 BFGS: 22 13:17:21 -298.069061 0.020679 BFGS: 23 13:17:22 -298.069198 0.013989 BFGS: 24 13:17:22 -298.069306 0.011768 BFGS: 25 13:17:23 -298.069357 0.011840 BFGS: 26 13:17:23 -298.069379 0.006963 BFGS: 27 13:17:24 -298.069389 0.004013 BFGS: 28 13:17:24 -298.069395 0.004571 BFGS: 29 13:17:25 -298.069396 0.005078 BFGS: 30 13:17:26 -298.069398 0.005310 BFGS: 31 13:17:26 -298.069400 0.005427 BFGS: 32 13:17:27 -298.069406 0.005144 BFGS: 33 13:17:27 -298.069416 0.003935 BFGS: 34 13:17:28 -298.069426 0.003722 BFGS: 35 13:17:29 -298.069431 0.001944 BFGS: 36 13:17:29 -298.069432 0.000563 BFGS: 37 13:17:30 -298.069432 0.000168 BFGS: 38 13:17:31 -298.069432 0.000071 BFGS: 39 13:17:31 -298.069432 0.000030 BFGS: 40 13:17:32 -298.069432 0.000020 BFGS: 41 13:17:32 -298.069432 0.000017 BFGS: 42 13:17:33 -298.069432 0.000013 BFGS: 43 13:17:34 -298.069432 0.000009 BFGS: 44 13:17:34 -298.069432 0.000009 BFGS: 45 13:17:35 -298.069432 0.000009 BFGS: 46 13:17:35 -298.069432 0.000009 BFGS: 47 13:17:36 -298.069432 0.000006 BFGS: 48 13:17:36 -298.069432 0.000003 BFGS: 49 13:17:37 -298.069432 0.000002 BFGS: 50 13:17:37 -298.069432 0.000001 BFGS: 51 13:17:38 -298.069432 0.000000 BFGS: 52 13:17:38 -298.069432 0.000000 BFGS: 53 13:17:38 -298.069432 0.000000 Minimization converged after 53 steps. Maximum force component: 6.7013693020682545e-09 eV/Angstrom Maximum stress component: 2.2320003992193009e-10 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 6.24995473e-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([[3.045601032964281, 2.0327619392153084e-18, 8.12140990384073e-18], [-1.5228005164821403, 2.6375678643391947, 7.206086972567911e-16], [3.7891347223760775e-16, 1.6204225740772828e-14, 59.68134791862682]]) forces = [[ 4.00848544e-29 1.66763856e-27 6.14544064e-12] [ 4.00848544e-29 1.66763856e-27 6.14544064e-12] [ 4.00848544e-29 1.66763856e-27 6.14544064e-12] [-4.03315840e-27 -1.72477924e-25 -6.35248803e-10] [-4.03342535e-27 -1.72477462e-25 -6.35248803e-10] [-4.03342535e-27 -1.72477693e-25 -6.35248803e-10] [-2.21509878e-26 -9.47286471e-25 -3.48892532e-09] [-2.21509878e-26 -9.47286471e-25 -3.48892532e-09] [-2.21509878e-26 -9.47286471e-25 -3.48892532e-09] [ 2.24234153e-26 9.58936114e-25 3.53183180e-09] [ 2.24233986e-26 9.58936114e-25 3.53183180e-09] [ 2.24233986e-26 9.58936114e-25 3.53183180e-09] [-3.37138423e-30 -1.44177167e-28 -5.31015047e-13] [-3.37138423e-30 -1.44177167e-28 -5.31015047e-13] [-3.37138423e-30 -1.44177167e-28 -5.31015047e-13] [ 3.92525172e-27 1.67863298e-25 6.18252796e-10] [ 3.92525172e-27 1.67863298e-25 6.18252796e-10] [ 3.92525172e-27 1.67863298e-25 6.18252796e-10] [-3.97308438e-26 -1.69904201e-24 -6.25769934e-09] [-3.97313778e-26 -1.69904201e-24 -6.25769934e-09] [-3.97308438e-26 -1.69904201e-24 -6.25769934e-09] [ 1.63757423e-26 7.00308236e-25 2.57928642e-09] [ 1.63757423e-26 7.00308236e-25 2.57928642e-09] [ 1.63757423e-26 7.00308236e-25 2.57928642e-09] [ 1.80034787e-26 7.69895051e-25 2.83558145e-09] [ 1.80045465e-26 7.69894589e-25 2.83558145e-09] [ 1.80037457e-26 7.69895051e-25 2.83558145e-09] [ 4.25466113e-26 1.81950483e-24 6.70136930e-09] [ 4.25466113e-26 1.81950483e-24 6.70136930e-09] [ 4.25466113e-26 1.81950483e-24 6.70136930e-09] [-4.18601379e-27 -1.79014781e-25 -6.59324526e-10] [-4.18601379e-27 -1.79014781e-25 -6.59324526e-10] [-4.18601379e-27 -1.79014781e-25 -6.59324526e-10] [-2.27073111e-26 -9.71077624e-25 -3.57654988e-09] [-2.27073111e-26 -9.71077624e-25 -3.57654988e-09] [-2.27073111e-26 -9.71077624e-25 -3.57654988e-09] [-1.53843164e-26 -6.57909930e-25 -2.42313036e-09] [-1.53843164e-26 -6.57909930e-25 -2.42313036e-09] [-1.53843164e-26 -6.57909930e-25 -2.42313036e-09] [-1.23820869e-26 -5.29496361e-25 -1.95017551e-09] [-1.23815530e-26 -5.29496824e-25 -1.95017551e-09] [-1.23823539e-26 -5.29496361e-25 -1.95017551e-09] [-8.94485681e-27 -3.82480002e-25 -1.40870521e-09] [-8.94485681e-27 -3.82480002e-25 -1.40870521e-09] [-8.94485681e-27 -3.82480002e-25 -1.40870521e-09] [ 2.62073375e-26 1.12075617e-24 4.12782691e-09] [ 2.62073375e-26 1.12075617e-24 4.12782691e-09] [ 2.62073375e-26 1.12075617e-24 4.12782691e-09]] stress = [ 1.56186042e-10 1.56186042e-10 -2.23200040e-10 2.08167313e-25 -3.28186611e-25 3.42135711e-27] energy per atom = -6.209779826423692 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0