element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 16:10:29 -110.413579 2.436313
BFGS: 1 16:10:29 -110.494617 2.252817
BFGS: 2 16:10:29 -110.606404 0.572206
BFGS: 3 16:10:29 -110.623340 0.533687
BFGS: 4 16:10:29 -110.669306 0.388052
BFGS: 5 16:10:29 -110.690431 0.281622
BFGS: 6 16:10:29 -110.698363 0.221336
BFGS: 7 16:10:29 -110.700993 0.195610
BFGS: 8 16:10:29 -110.704003 0.161069
BFGS: 9 16:10:29 -110.708018 0.185774
BFGS: 10 16:10:29 -110.711584 0.147294
BFGS: 11 16:10:29 -110.712860 0.053505
BFGS: 12 16:10:29 -110.713019 0.013966
BFGS: 13 16:10:29 -110.713031 0.012504
BFGS: 14 16:10:29 -110.713038 0.011340
BFGS: 15 16:10:29 -110.713059 0.007398
BFGS: 16 16:10:29 -110.713081 0.006009
BFGS: 17 16:10:29 -110.713095 0.003796
BFGS: 18 16:10:29 -110.713098 0.001148
BFGS: 19 16:10:30 -110.713098 0.000177
BFGS: 20 16:10:30 -110.713098 0.000058
BFGS: 21 16:10:30 -110.713098 0.000028
BFGS: 22 16:10:30 -110.713098 0.000024
BFGS: 23 16:10:30 -110.713098 0.000023
BFGS: 24 16:10:30 -110.713098 0.000024
BFGS: 25 16:10:30 -110.713098 0.000020
BFGS: 26 16:10:30 -110.713098 0.000009
BFGS: 27 16:10:30 -110.713098 0.000003
BFGS: 28 16:10:30 -110.713098 0.000000
BFGS: 29 16:10:30 -110.713098 0.000000
BFGS: 30 16:10:30 -110.713098 0.000000
BFGS: 31 16:10:30 -110.713098 0.000000
Minimization converged after 31 steps.
Maximum force component: 2.756543021620317e-09 eV/Angstrom
Maximum stress component: 3.464599277788438e-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']
basis = [[0.80459236 0.25 0.0630109 ]
[0.69540764 0.75 0.5630109 ]
[0.19540764 0.75 0.9369891 ]
[0.30459236 0.25 0.4369891 ]
[0.19131847 0.25 0.71145318]
[0.30868153 0.75 0.21145318]
[0.80868153 0.75 0.28854682]
[0.69131847 0.25 0.78854682]
[0.52122555 0.25 0.91286521]
[0.97877445 0.75 0.41286521]
[0.47877445 0.75 0.08713479]
[0.02122555 0.25 0.58713479]
[0.46498819 0.25 0.56634614]
[0.03501181 0.75 0.06634614]
[0.53501181 0.75 0.43365386]
[0.96498819 0.25 0.93365386]]
cellpar = Cell([[9.093890628825312, -1.8107762956509086e-36, 0.0], [2.8392950241448148e-37, 2.55878947002268, 0.0], [0.0, 0.0, 4.170452490029879]])
forces = [[-9.83970128e-11 6.30790305e-32 -2.75654302e-09]
[ 9.83970128e-11 -1.26158061e-31 -2.75654302e-09]
[ 9.83970128e-11 -3.15395153e-32 2.75654302e-09]
[-9.83970128e-11 1.95928218e-47 2.75654302e-09]
[ 1.04054278e-09 6.30790305e-32 -2.58376677e-09]
[-1.04054278e-09 -6.30790305e-32 -2.58376677e-09]
[-1.04054278e-09 2.07192969e-46 2.58376677e-09]
[ 1.04054278e-09 1.26158061e-31 2.58376677e-09]
[-2.40722033e-10 1.57697576e-31 -9.06100195e-11]
[ 2.40722033e-10 1.26158061e-31 -9.06100195e-11]
[ 2.40722033e-10 -1.41927819e-31 9.06100195e-11]
[-2.40722033e-10 -1.26158061e-31 9.06100195e-11]
[-2.07120769e-09 6.30790305e-32 1.22713339e-10]
[ 2.07120769e-09 -3.15395153e-32 1.22713339e-10]
[ 2.07120769e-09 -6.30790305e-32 -1.22713339e-10]
[-2.07120769e-09 -8.27912276e-32 -1.22713339e-10]]
stress = [ 2.34386312e-11 -3.46459928e-11 3.10865341e-11 0.00000000e+00
0.00000000e+00 -2.95073224e-48]
energy per atom = -6.919568637450052
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0