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_1989_SiC__MO_171585019474_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 13:17:03 -295.366695 0.580350 BFGS: 1 13:17:04 -295.381410 0.564539 BFGS: 2 13:17:04 -295.449115 0.501671 BFGS: 3 13:17:05 -295.504463 0.471236 BFGS: 4 13:17:06 -295.556436 0.523886 BFGS: 5 13:17:06 -295.606870 0.582304 BFGS: 6 13:17:08 -295.655754 0.604368 BFGS: 7 13:17:09 -295.702503 0.598479 BFGS: 8 13:17:11 -295.746326 0.570251 BFGS: 9 13:17:12 -295.786364 0.523613 BFGS: 10 13:17:13 -295.821756 0.461322 BFGS: 11 13:17:15 -295.851664 0.385195 BFGS: 12 13:17:16 -295.875276 0.296118 BFGS: 13 13:17:17 -295.891780 0.197593 BFGS: 14 13:17:17 -295.900272 0.081117 BFGS: 15 13:17:18 -295.901448 0.038487 BFGS: 16 13:17:18 -295.901992 0.039253 BFGS: 17 13:17:18 -295.902772 0.031695 BFGS: 18 13:17:19 -295.903102 0.031093 BFGS: 19 13:17:20 -295.903415 0.027077 BFGS: 20 13:17:21 -295.903666 0.018595 BFGS: 21 13:17:23 -295.903833 0.015119 BFGS: 22 13:17:24 -295.903902 0.012165 BFGS: 23 13:17:25 -295.903933 0.005834 BFGS: 24 13:17:26 -295.903949 0.003450 BFGS: 25 13:17:27 -295.903954 0.003278 BFGS: 26 13:17:28 -295.903955 0.003635 BFGS: 27 13:17:29 -295.903955 0.003726 BFGS: 28 13:17:30 -295.903957 0.003707 BFGS: 29 13:17:31 -295.903959 0.003342 BFGS: 30 13:17:33 -295.903964 0.003078 BFGS: 31 13:17:34 -295.903968 0.002585 BFGS: 32 13:17:35 -295.903969 0.001073 BFGS: 33 13:17:36 -295.903969 0.000228 BFGS: 34 13:17:37 -295.903969 0.000090 BFGS: 35 13:17:39 -295.903969 0.000056 BFGS: 36 13:17:39 -295.903969 0.000034 BFGS: 37 13:17:40 -295.903969 0.000026 BFGS: 38 13:17:41 -295.903969 0.000018 BFGS: 39 13:17:41 -295.903969 0.000009 BFGS: 40 13:17:42 -295.903969 0.000010 BFGS: 41 13:17:43 -295.903969 0.000012 BFGS: 42 13:17:43 -295.903969 0.000011 BFGS: 43 13:17:43 -295.903969 0.000006 BFGS: 44 13:17:44 -295.903969 0.000003 BFGS: 45 13:17:44 -295.903969 0.000002 BFGS: 46 13:17:44 -295.903969 0.000001 BFGS: 47 13:17:45 -295.903969 0.000000 BFGS: 48 13:17:46 -295.903969 0.000000 BFGS: 49 13:17:47 -295.903969 0.000000 Minimization converged after 49 steps. Maximum force component: 6.827606415423423e-09 eV/Angstrom Maximum stress component: 3.091517393186727e-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 6.24995485e-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([[3.055450606323237, 1.1277086854566533e-17, 3.634626765513263e-17], [-1.5277253031616183, 2.6460978450844896, 6.984676011338131e-16], [9.333990563233202e-16, 1.6016067544039964e-14, 59.87435934944587]]) forces = [[-8.56206873e-26 -1.46915374e-24 -5.49227446e-09] [-8.56206873e-26 -1.46915374e-24 -5.49227446e-09] [-8.56206873e-26 -1.46915374e-24 -5.49227446e-09] [ 2.21936503e-26 3.80817829e-25 1.42364682e-09] [ 2.21936503e-26 3.80817829e-25 1.42364682e-09] [ 2.21936503e-26 3.80817829e-25 1.42364682e-09] [-1.06437571e-25 -1.82634782e-24 -6.82760642e-09] [-1.06437571e-25 -1.82634782e-24 -6.82760642e-09] [-1.06437437e-25 -1.82634793e-24 -6.82760642e-09] [-1.42460370e-26 -2.44443398e-25 -9.13825992e-10] [-1.42459030e-26 -2.44443514e-25 -9.13825992e-10] [-1.42460370e-26 -2.44443282e-25 -9.13825992e-10] [-4.64712976e-26 -7.97394680e-25 -2.98097492e-09] [-4.64712976e-26 -7.97394680e-25 -2.98097492e-09] [-4.64712976e-26 -7.97394680e-25 -2.98097492e-09] [ 4.16077091e-26 7.13941025e-25 2.66899233e-09] [ 4.16077091e-26 7.13941025e-25 2.66899233e-09] [ 4.16075752e-26 7.13941141e-25 2.66899233e-09] [-4.79718109e-26 -8.23141783e-25 -3.07722771e-09] [-4.79718109e-26 -8.23141783e-25 -3.07722771e-09] [-4.79718109e-26 -8.23141783e-25 -3.07722771e-09] [ 7.27269539e-26 1.24791192e-24 4.66518553e-09] [ 7.27269539e-26 1.24791192e-24 4.66518553e-09] [ 7.27268200e-26 1.24791203e-24 4.66518553e-09] [ 5.16022277e-26 8.85438026e-25 3.31011514e-09] [ 5.16023616e-26 8.85437910e-25 3.31011514e-09] [ 5.16023616e-26 8.85437910e-25 3.31011514e-09] [ 6.86502492e-26 1.17796030e-24 4.40367886e-09] [ 6.86502492e-26 1.17796030e-24 4.40367886e-09] [ 6.86502492e-26 1.17796030e-24 4.40367886e-09] [ 2.85045670e-26 4.89103578e-25 1.82846197e-09] [ 2.85044331e-26 4.89103694e-25 1.82846197e-09] [ 2.85044331e-26 4.89103694e-25 1.82846197e-09] [-1.91087403e-26 -3.27884278e-25 -1.22576038e-09] [-1.91087403e-26 -3.27884278e-25 -1.22576038e-09] [-1.91087403e-26 -3.27884278e-25 -1.22576038e-09] [ 4.93739924e-26 8.47206453e-25 3.16719005e-09] [ 4.93742603e-26 8.47206221e-25 3.16719005e-09] [ 4.93742603e-26 8.47206221e-25 3.16719005e-09] [-3.35938194e-26 -5.76431781e-25 -2.15492870e-09] [-3.35938194e-26 -5.76431781e-25 -2.15492870e-09] [-3.35938194e-26 -5.76431781e-25 -2.15492870e-09] [-4.86322560e-27 -8.34474271e-26 -3.11959301e-10] [-4.86322560e-27 -8.34474271e-26 -3.11959301e-10] [-4.86315865e-27 -8.34474271e-26 -3.11959301e-10] [ 2.36535055e-26 4.05867285e-25 1.51729153e-09] [ 2.36535055e-26 4.05867285e-25 1.51729153e-09] [ 2.36535055e-26 4.05867285e-25 1.51729153e-09]] stress = [ 2.10450960e-10 2.10450960e-10 -3.09151739e-10 7.13287812e-25 -1.18753890e-24 6.34448053e-26] energy per atom = -6.164666030249227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0