element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', '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:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.05728759 0. 0.12044965]
[0.55821602 0. 0.34635385]
[0.21432191 0. 0.94076119]
[0.72866635 0. 0.41465349]]
spacegroup = 12
cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
Step Time Energy fmax
BFGS: 0 16:23:46 -110.425935 2.298001
BFGS: 1 16:23:46 -110.483332 2.065611
BFGS: 2 16:23:46 -110.581543 0.568071
BFGS: 3 16:23:47 -110.588418 0.538282
BFGS: 4 16:23:47 -110.615824 0.390899
BFGS: 5 16:23:47 -110.637102 0.353904
BFGS: 6 16:23:47 -110.654034 0.303281
BFGS: 7 16:23:48 -110.664392 0.156977
BFGS: 8 16:23:48 -110.666001 0.062529
BFGS: 9 16:23:49 -110.666238 0.060330
BFGS: 10 16:23:49 -110.666581 0.058071
BFGS: 11 16:23:49 -110.667049 0.069511
BFGS: 12 16:23:50 -110.667878 0.083205
BFGS: 13 16:23:50 -110.668502 0.053588
BFGS: 14 16:23:50 -110.668716 0.017173
BFGS: 15 16:23:50 -110.668745 0.015557
BFGS: 16 16:23:50 -110.668753 0.014160
BFGS: 17 16:23:50 -110.668770 0.010870
BFGS: 18 16:23:51 -110.668796 0.009152
BFGS: 19 16:23:51 -110.668821 0.006703
BFGS: 20 16:23:51 -110.668830 0.002215
BFGS: 21 16:23:51 -110.668831 0.000492
BFGS: 22 16:23:51 -110.668831 0.000167
BFGS: 23 16:23:51 -110.668831 0.000182
BFGS: 24 16:23:51 -110.668831 0.000184
BFGS: 25 16:23:51 -110.668831 0.000163
BFGS: 26 16:23:51 -110.668831 0.000132
BFGS: 27 16:23:52 -110.668831 0.000104
BFGS: 28 16:23:52 -110.668831 0.000039
BFGS: 29 16:23:52 -110.668831 0.000005
BFGS: 30 16:23:52 -110.668831 0.000001
BFGS: 31 16:23:52 -110.668831 0.000000
BFGS: 32 16:23:52 -110.668831 0.000000
BFGS: 33 16:23:52 -110.668831 0.000000
BFGS: 34 16:23:52 -110.668831 0.000000
Minimization converged after 34 steps.
Maximum force component: 2.7388970674779847e-09 eV/Angstrom
Maximum stress component: 1.9905141781748123e-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']
basis = [[5.58606667e-02 0.00000000e+00 1.19926467e-01]
[9.44139333e-01 0.00000000e+00 8.80073533e-01]
[5.55860667e-01 5.00000000e-01 1.19926467e-01]
[4.44139333e-01 5.00000000e-01 8.80073533e-01]
[5.57356320e-01 7.54063210e-35 3.45122259e-01]
[4.42643680e-01 1.07303342e-35 6.54877741e-01]
[5.73563198e-02 5.00000000e-01 3.45122259e-01]
[9.42643680e-01 5.00000000e-01 6.54877741e-01]
[2.15435018e-01 0.00000000e+00 9.43920518e-01]
[7.84564982e-01 1.34809010e-34 5.60794816e-02]
[7.15435018e-01 5.00000000e-01 9.43920518e-01]
[2.84564982e-01 5.00000000e-01 5.60794816e-02]
[7.28481641e-01 0.00000000e+00 4.19621199e-01]
[2.71518359e-01 2.08727048e-35 5.80378801e-01]
[2.28481641e-01 5.00000000e-01 4.19621199e-01]
[7.71518359e-01 5.00000000e-01 5.80378801e-01]]
cellpar = Cell([[9.1935130594342, -1.1342801330254004e-18, 0.0740129483378113], [-3.147864003474189e-19, 2.559058048505796, 2.9308745868032267e-21], [0.5408921086123001, -6.168691299344896e-20, 4.135013567698337]])
forces = [[ 1.17270083e-12 -3.08050505e-30 -2.40256715e-09]
[-1.17270083e-12 3.08050505e-30 2.40256715e-09]
[ 1.17270083e-12 -3.08050505e-30 -2.40256715e-09]
[-1.17270083e-12 3.08050505e-30 2.40256715e-09]
[-7.43221568e-10 9.50515194e-29 2.73889707e-09]
[ 7.43221568e-10 -9.50515194e-29 -2.73889707e-09]
[-7.43221568e-10 9.50830622e-29 2.73889707e-09]
[ 7.43221568e-10 -9.50515194e-29 -2.73889707e-09]
[-1.57828367e-09 1.96479825e-28 1.42258488e-09]
[ 1.57828367e-09 -1.96479825e-28 -1.42258488e-09]
[-1.57828367e-09 1.96479825e-28 1.42258488e-09]
[ 1.57828367e-09 -1.96479825e-28 -1.42258488e-09]
[-2.97408154e-10 3.59992943e-29 -5.70686109e-10]
[ 2.97408154e-10 -3.59992943e-29 5.70686109e-10]
[-2.97408154e-10 3.59992943e-29 -5.70686109e-10]
[ 2.97408154e-10 -3.59992943e-29 5.70686109e-10]]
stress = [-6.57651696e-11 -5.50876832e-11 1.99051418e-10 -2.69546577e-30
-2.58601448e-11 -7.63282771e-30]
energy per atom = -6.916801937601614
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0