element(s):
['C']
AFLOW prototype label:
A_hR10_166_5c
Parameter names:
['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.52482583]
[0. 0. 0.60867917]
[0. 0. 0.65836583]
[0. 0. 0.87486231]
[0. 0. 0.92531454]]
spacegroup = 166
cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]]
=========================================
Step Time Energy fmax
BFGS: 0 15:46:47 -221.127590 0.4177
BFGS: 1 15:46:47 -221.154435 0.3241
BFGS: 2 15:46:47 -221.160906 0.3197
BFGS: 3 15:46:47 -221.163322 0.3072
BFGS: 4 15:46:47 -221.173291 0.2398
BFGS: 5 15:46:47 -221.177800 0.1959
BFGS: 6 15:46:47 -221.183074 0.1421
BFGS: 7 15:46:47 -221.189479 0.1736
BFGS: 8 15:46:47 -221.194278 0.1235
BFGS: 9 15:46:47 -221.195555 0.0463
BFGS: 10 15:46:47 -221.195691 0.0137
BFGS: 11 15:46:47 -221.195705 0.0028
BFGS: 12 15:46:47 -221.195705 0.0028
BFGS: 13 15:46:47 -221.195705 0.0027
BFGS: 14 15:46:47 -221.195707 0.0022
BFGS: 15 15:46:47 -221.195708 0.0028
BFGS: 16 15:46:47 -221.195710 0.0019
BFGS: 17 15:46:47 -221.195710 0.0005
BFGS: 18 15:46:47 -221.195710 0.0000
BFGS: 19 15:46:47 -221.195710 0.0000
BFGS: 20 15:46:48 -221.195710 0.0000
BFGS: 21 15:46:48 -221.195710 0.0000
BFGS: 22 15:46:48 -221.195710 0.0000
Minimization converged after 22 steps.
Maximum force component: 7.774782900815685e-09 eV/Angstrom
Maximum stress component: 4.448992535756567e-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', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01]
[0.00000000e+00 1.01731947e-16 4.75000000e-01]
[6.66666667e-01 3.33333333e-01 8.58333333e-01]
[6.66666667e-01 3.33333333e-01 8.08333333e-01]
[3.33333333e-01 6.66666667e-01 1.91666667e-01]
[3.33333333e-01 6.66666667e-01 1.41666667e-01]
[7.38768470e-18 0.00000000e+00 6.08333333e-01]
[0.00000000e+00 1.01731947e-16 3.91666667e-01]
[6.66666667e-01 3.33333333e-01 9.41666667e-01]
[6.66666667e-01 3.33333333e-01 7.25000000e-01]
[3.33333333e-01 6.66666667e-01 2.75000000e-01]
[3.33333333e-01 6.66666667e-01 5.83333333e-02]
[1.17652012e-17 0.00000000e+00 6.58333333e-01]
[0.00000000e+00 1.01731947e-16 3.41666667e-01]
[6.66666667e-01 3.33333333e-01 9.91666667e-01]
[6.66666667e-01 3.33333333e-01 6.75000000e-01]
[3.33333333e-01 6.66666667e-01 3.25000000e-01]
[3.33333333e-01 6.66666667e-01 8.33333334e-03]
[0.00000000e+00 0.00000000e+00 8.75000000e-01]
[0.00000000e+00 0.00000000e+00 1.25000000e-01]
[6.66666667e-01 3.33333333e-01 2.08333333e-01]
[6.66666667e-01 3.33333333e-01 4.58333333e-01]
[3.33333333e-01 6.66666667e-01 5.41666667e-01]
[3.33333333e-01 6.66666667e-01 7.91666667e-01]
[0.00000000e+00 0.00000000e+00 9.25000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-02]
[6.66666667e-01 3.33333333e-01 2.58333333e-01]
[6.66666667e-01 3.33333333e-01 4.08333333e-01]
[3.33333333e-01 6.66666667e-01 5.91666667e-01]
[3.33333333e-01 6.66666667e-01 7.41666667e-01]]
cellpar = Cell([[2.5213446854815222, -3.3750827021258917e-19, 9.865681585514373e-18], [-1.2606723427407607, 2.1835485493238838, -9.861939197538181e-18], [-1.0024124983924473e-16, -7.032306616916236e-17, 30.88003972559359]])
forces = [[-2.06356089e-26 -1.44752822e-26 6.35667578e-09]
[ 2.06343934e-26 1.44762392e-26 -6.35667578e-09]
[-2.06354570e-26 -1.44753540e-26 6.35667578e-09]
[ 2.06345039e-26 1.44760478e-26 -6.35667578e-09]
[-2.06353879e-26 -1.44756650e-26 6.35667578e-09]
[ 2.06350564e-26 1.44758564e-26 -6.35667578e-09]
[-3.01853173e-28 -2.13374994e-28 9.31922872e-11]
[ 3.01645987e-28 2.12202726e-28 -9.31922872e-11]
[-3.02184672e-28 -2.12800822e-28 9.31922872e-11]
[ 3.01632174e-28 2.12226650e-28 -9.31922872e-11]
[-3.02184672e-28 -2.12800822e-28 9.31922872e-11]
[ 3.01411175e-28 2.12226650e-28 -9.31922872e-11]
[-2.52379480e-26 -1.77055966e-26 7.77478290e-09]
[ 2.52378928e-26 1.77055009e-26 -7.77478290e-09]
[-2.52381138e-26 -1.77055009e-26 7.77478290e-09]
[ 2.52381690e-26 1.77055966e-26 -7.77478290e-09]
[-2.52381138e-26 -1.77055009e-26 7.77478290e-09]
[ 2.52381138e-26 1.77055009e-26 -7.77478290e-09]
[ 8.86230783e-27 6.21658311e-27 -2.72995315e-09]
[-8.86216971e-27 -6.21672665e-27 2.72995315e-09]
[ 8.86250121e-27 6.21653526e-27 -2.72995315e-09]
[-8.86201777e-27 -6.21679843e-27 2.72995315e-09]
[ 8.86228021e-27 6.21653526e-27 -2.72995315e-09]
[-8.86216971e-27 -6.21672665e-27 2.72995315e-09]
[ 1.08670570e-26 7.62379007e-27 -3.34769227e-09]
[-1.08671122e-26 -7.62369437e-27 3.34769227e-09]
[ 1.08671122e-26 7.62369437e-27 -3.34769227e-09]
[-1.08670294e-26 -7.62364653e-27 3.34769227e-09]
[ 1.08671122e-26 7.62369437e-27 -3.34769227e-09]
[-1.08671122e-26 -7.62369437e-27 3.34769227e-09]]
stress = [ 4.44899254e-11 4.44899254e-11 -1.91250723e-11 -3.46973624e-27
6.32971638e-27 -2.43765663e-26]
energy per atom = -7.373190331188069
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0