element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:46:43 -310.688440 0.299877 BFGS: 1 15:46:43 -310.713837 0.296225 BFGS: 2 15:46:44 -310.783317 0.269316 BFGS: 3 15:46:45 -310.788961 0.264301 BFGS: 4 15:46:47 -310.815213 0.230587 BFGS: 5 15:46:48 -310.825483 0.217575 BFGS: 6 15:46:49 -310.848614 0.191458 BFGS: 7 15:46:51 -310.869690 0.169067 BFGS: 8 15:46:52 -310.888816 0.143590 BFGS: 9 15:46:52 -310.905793 0.144123 BFGS: 10 15:46:54 -310.920846 0.123673 BFGS: 11 15:46:56 -310.934730 0.128397 BFGS: 12 15:46:58 -310.948377 0.110532 BFGS: 13 15:47:00 -310.962229 0.091009 BFGS: 14 15:47:01 -310.973449 0.105132 BFGS: 15 15:47:02 -310.978425 0.085477 BFGS: 16 15:47:03 -310.980365 0.036811 BFGS: 17 15:47:05 -310.980831 0.020421 BFGS: 18 15:47:06 -310.981118 0.016843 BFGS: 19 15:47:08 -310.981323 0.020781 BFGS: 20 15:47:09 -310.981447 0.014313 BFGS: 21 15:47:10 -310.981497 0.013887 BFGS: 22 15:47:11 -310.981513 0.013138 BFGS: 23 15:47:12 -310.981520 0.012486 BFGS: 24 15:47:13 -310.981530 0.011707 BFGS: 25 15:47:15 -310.981551 0.010578 BFGS: 26 15:47:16 -310.981594 0.008908 BFGS: 27 15:47:18 -310.981674 0.012649 BFGS: 28 15:47:19 -310.981789 0.015114 BFGS: 29 15:47:20 -310.981902 0.012883 BFGS: 30 15:47:21 -310.981969 0.007272 BFGS: 31 15:47:23 -310.981997 0.004469 BFGS: 32 15:47:23 -310.982011 0.004351 BFGS: 33 15:47:24 -310.982020 0.003094 BFGS: 34 15:47:25 -310.982025 0.002014 BFGS: 35 15:47:26 -310.982026 0.000856 BFGS: 36 15:47:27 -310.982027 0.000342 BFGS: 37 15:47:28 -310.982027 0.000204 BFGS: 38 15:47:29 -310.982027 0.000107 BFGS: 39 15:47:30 -310.982027 0.000041 BFGS: 40 15:47:32 -310.982027 0.000010 BFGS: 41 15:47:33 -310.982027 0.000005 BFGS: 42 15:47:33 -310.982027 0.000002 BFGS: 43 15:47:34 -310.982027 0.000001 BFGS: 44 15:47:34 -310.982027 0.000000 BFGS: 45 15:47:35 -310.982027 0.000000 BFGS: 46 15:47:35 -310.982027 0.000000 BFGS: 47 15:47:36 -310.982027 0.000000 BFGS: 48 15:47:37 -310.982027 0.000000 Minimization converged after 48 steps. Maximum force component: 5.589627705138158e-09 eV/Angstrom Maximum stress component: 5.08200417202477e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.79284651e-35 2.25686174e-35 3.17734488e-01] [5.03387402e-35 0.00000000e+00 8.17734488e-01] [3.10466401e-35 0.00000000e+00 6.82265512e-01] [0.00000000e+00 0.00000000e+00 1.82265512e-01] [3.33333333e-01 6.66666667e-01 3.19363760e-01] [6.66666667e-01 3.33333333e-01 8.19363760e-01] [6.66666667e-01 3.33333333e-01 6.80636240e-01] [3.33333333e-01 6.66666667e-01 1.80636240e-01] [5.33937311e-01 6.78746221e-02 2.50000000e-01] [9.32125378e-01 4.66062689e-01 2.50000000e-01] [5.33937311e-01 4.66062689e-01 2.50000000e-01] [4.66062689e-01 9.32125378e-01 7.50000000e-01] [6.78746221e-02 5.33937311e-01 7.50000000e-01] [4.66062689e-01 5.33937311e-01 7.50000000e-01] [7.97797220e-01 5.95594439e-01 2.50000000e-01] [4.04405561e-01 2.02202780e-01 2.50000000e-01] [7.97797220e-01 2.02202780e-01 2.50000000e-01] [2.02202780e-01 4.04405561e-01 7.50000000e-01] [5.95594439e-01 7.97797220e-01 7.50000000e-01] [2.02202780e-01 7.97797220e-01 7.50000000e-01] [5.42629539e-01 8.52590790e-02 6.35345454e-01] [9.14740921e-01 4.57370461e-01 6.35345454e-01] [5.42629539e-01 4.57370461e-01 6.35345454e-01] [4.57370461e-01 9.14740921e-01 1.35345454e-01] [8.52590790e-02 5.42629539e-01 1.35345454e-01] [4.57370461e-01 5.42629539e-01 1.35345454e-01] [8.52590790e-02 5.42629539e-01 3.64654546e-01] [4.57370461e-01 9.14740921e-01 3.64654546e-01] [4.57370461e-01 5.42629539e-01 3.64654546e-01] [9.14740921e-01 4.57370461e-01 8.64654546e-01] [5.42629539e-01 8.52590790e-02 8.64654546e-01] [5.42629539e-01 4.57370461e-01 8.64654546e-01] [8.76947537e-01 7.53895074e-01 1.39364942e-01] [2.46104926e-01 1.23052463e-01 1.39364942e-01] [8.76947537e-01 1.23052463e-01 1.39364942e-01] [1.23052463e-01 2.46104926e-01 6.39364942e-01] [7.53895074e-01 8.76947537e-01 6.39364942e-01] [1.23052463e-01 8.76947537e-01 6.39364942e-01] [7.53895074e-01 8.76947537e-01 8.60635058e-01] [1.23052463e-01 2.46104926e-01 8.60635058e-01] [1.23052463e-01 8.76947537e-01 8.60635058e-01] [2.46104926e-01 1.23052463e-01 3.60635058e-01] [8.76947537e-01 7.53895074e-01 3.60635058e-01] [8.76947537e-01 1.23052463e-01 3.60635058e-01] [2.79927196e-01 9.50757206e-01 6.49040357e-02] [4.92427936e-02 3.29169989e-01 6.49040357e-02] [6.70830011e-01 7.20072804e-01 6.49040357e-02] [7.20072804e-01 4.92427936e-02 5.64904036e-01] [9.50757206e-01 6.70830011e-01 5.64904036e-01] [3.29169989e-01 2.79927196e-01 5.64904036e-01] [9.50757206e-01 2.79927196e-01 9.35095964e-01] [3.29169989e-01 4.92427936e-02 9.35095964e-01] [7.20072804e-01 6.70830011e-01 9.35095964e-01] [4.92427936e-02 7.20072804e-01 4.35095964e-01] [6.70830011e-01 9.50757206e-01 4.35095964e-01] [2.79927196e-01 3.29169989e-01 4.35095964e-01] [7.20072804e-01 4.92427936e-02 9.35095964e-01] [9.50757206e-01 6.70830011e-01 9.35095964e-01] [3.29169989e-01 2.79927196e-01 9.35095964e-01] [2.79927196e-01 9.50757206e-01 4.35095964e-01] [4.92427936e-02 3.29169989e-01 4.35095964e-01] [6.70830011e-01 7.20072804e-01 4.35095964e-01] [4.92427936e-02 7.20072804e-01 6.49040357e-02] [6.70830011e-01 9.50757206e-01 6.49040357e-02] [2.79927196e-01 3.29169989e-01 6.49040357e-02] [9.50757206e-01 2.79927196e-01 5.64904036e-01] [3.29169989e-01 4.92427936e-02 5.64904036e-01] [7.20072804e-01 6.70830011e-01 5.64904036e-01]] cellpar = Cell([[10.32730893137302, 1.666045457600612e-17, 8.083255948844031e-38], [-5.16365446568651, 8.943711887298958, -3.28856748544915e-38], [1.390464823021526e-37, 5.992529566262019e-36, 16.93186953379389]]) forces = [[-5.09175642e-31 2.93972694e-31 5.58962771e-09] [ 3.74098229e-47 -1.17589078e-30 5.58962771e-09] [-3.39450428e-31 1.17589078e-30 -5.58962771e-09] [-4.59026730e-47 -1.97828180e-45 -5.58962771e-09] [ 3.45472759e-47 -8.81918082e-31 4.20686635e-09] [-1.01835128e-30 1.48725186e-45 4.20686635e-09] [-1.01835128e-30 8.81918082e-31 -4.20686635e-09] [ 1.35780171e-30 -5.87945388e-31 -4.20686635e-09] [-1.24974473e-25 1.37049093e-09 -6.95671350e-32] [-1.18687996e-09 -6.85245465e-10 2.78268540e-31] [ 1.18687996e-09 -6.85245465e-10 8.71281470e-48] [-1.11900443e-25 -1.37049093e-09 -1.39134270e-31] [ 1.18687996e-09 6.85245465e-10 -1.39134270e-31] [-1.18687996e-09 6.85245465e-10 -8.71281470e-48] [ 1.37000254e-25 7.69738460e-10 -6.95671350e-32] [-6.66613061e-10 -3.84869230e-10 3.13052108e-31] [ 6.66613061e-10 -3.84869230e-10 -1.39134270e-31] [-1.37000254e-25 -7.69738460e-10 -6.48119739e-49] [ 6.66613061e-10 3.84869230e-10 5.54168629e-48] [-6.66613061e-10 3.84869230e-10 -4.89356655e-48] [ 2.22026624e-25 1.86779169e-09 4.51561198e-10] [-1.61755506e-09 -9.33895847e-10 4.51561198e-10] [ 1.61755506e-09 -9.33895847e-10 4.51561198e-10] [-1.48708810e-25 -1.86779169e-09 4.51561198e-10] [ 1.61755506e-09 9.33895847e-10 4.51561198e-10] [-1.61755506e-09 9.33895847e-10 4.51561198e-10] [ 1.61755506e-09 9.33895847e-10 -4.51561198e-10] [-1.52314710e-26 -1.86779169e-09 -4.51561198e-10] [-1.61755506e-09 9.33895847e-10 -4.51561198e-10] [-1.61755506e-09 -9.33895847e-10 -4.51561198e-10] [-1.91563682e-25 1.86779169e-09 -4.51561198e-10] [ 1.61755506e-09 -9.33895847e-10 -4.51561198e-10] [-9.25110293e-26 7.07949990e-10 1.34922412e-09] [-6.13102676e-10 -3.53974995e-10 1.34922412e-09] [ 6.13102676e-10 -3.53974995e-10 1.34922412e-09] [-1.08865472e-26 -7.07949990e-10 1.34922412e-09] [ 6.13102676e-10 3.53974995e-10 1.34922412e-09] [-6.13102676e-10 3.53974995e-10 1.34922412e-09] [ 6.13102676e-10 3.53974995e-10 -1.34922412e-09] [ 9.25110293e-26 -7.07949990e-10 -1.34922412e-09] [-6.13102676e-10 3.53974995e-10 -1.34922412e-09] [-6.13102676e-10 -3.53974995e-10 -1.34922412e-09] [ 7.76252170e-26 7.07949990e-10 -1.34922412e-09] [ 6.13102676e-10 -3.53974995e-10 -1.34922412e-09] [-5.84783737e-10 -6.54363747e-10 -5.48656259e-10] [ 8.59087497e-10 -1.79255699e-10 -5.48656259e-10] [-2.74303760e-10 8.33619446e-10 -5.48656259e-10] [ 5.84783737e-10 6.54363747e-10 -5.48656259e-10] [-8.59087497e-10 1.79255699e-10 -5.48656259e-10] [ 2.74303760e-10 -8.33619446e-10 -5.48656259e-10] [-2.74303760e-10 -8.33619446e-10 5.48656259e-10] [-5.84783737e-10 6.54363747e-10 5.48656259e-10] [ 8.59087497e-10 1.79255699e-10 5.48656259e-10] [ 2.74303760e-10 8.33619446e-10 5.48656259e-10] [ 5.84783737e-10 -6.54363747e-10 5.48656259e-10] [-8.59087497e-10 -1.79255699e-10 5.48656259e-10] [ 5.84783737e-10 6.54363747e-10 5.48656259e-10] [-8.59087497e-10 1.79255699e-10 5.48656259e-10] [ 2.74303760e-10 -8.33619446e-10 5.48656259e-10] [-5.84783737e-10 -6.54363747e-10 5.48656259e-10] [ 8.59087497e-10 -1.79255699e-10 5.48656259e-10] [-2.74303760e-10 8.33619446e-10 5.48656259e-10] [ 2.74303760e-10 8.33619446e-10 -5.48656259e-10] [ 5.84783737e-10 -6.54363747e-10 -5.48656259e-10] [-8.59087497e-10 -1.79255699e-10 -5.48656259e-10] [-2.74303760e-10 -8.33619446e-10 -5.48656259e-10] [-5.84783737e-10 6.54363747e-10 -5.48656259e-10] [ 8.59087497e-10 1.79255699e-10 -5.48656259e-10]] stress = [-1.79968448e-12 -1.79968448e-12 -5.08200417e-11 -6.77271341e-47 -2.32842834e-47 1.26646267e-28] energy per atom = -4.573265101247737 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0