element(s):
['Al', 'Ti']
AFLOW prototype label:
A2B_oC12_65_acg_h
Parameter names:
['a', 'b/a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0. 0.5 ]
[0.67226996 0. 0. ]
[0.84252523 0. 0.5 ]]
spacegroup = 65
cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]]
=========================================
Step Time Energy fmax
BFGS: 0 13:54:07 -52.945562 1.0232
BFGS: 1 13:54:07 -52.967793 1.0023
BFGS: 2 13:54:07 -53.037934 0.9303
BFGS: 3 13:54:07 -53.100197 0.8565
BFGS: 4 13:54:07 -53.154704 0.7197
BFGS: 5 13:54:07 -53.197699 0.5159
BFGS: 6 13:54:07 -53.229489 0.3123
BFGS: 7 13:54:07 -53.251224 0.3125
BFGS: 8 13:54:07 -53.264789 0.3544
BFGS: 9 13:54:07 -53.272888 0.3648
BFGS: 10 13:54:07 -53.284169 0.3395
BFGS: 11 13:54:07 -53.301975 0.4206
BFGS: 12 13:54:07 -53.315677 0.3663
BFGS: 13 13:54:07 -53.326001 0.2434
BFGS: 14 13:54:07 -53.330343 0.2719
BFGS: 15 13:54:07 -53.339937 0.2853
BFGS: 16 13:54:07 -53.348419 0.2410
BFGS: 17 13:54:07 -53.353235 0.1698
BFGS: 18 13:54:07 -53.355271 0.1245
BFGS: 19 13:54:07 -53.357029 0.0999
BFGS: 20 13:54:07 -53.359773 0.1163
BFGS: 21 13:54:07 -53.361472 0.0746
BFGS: 22 13:54:07 -53.362253 0.0129
BFGS: 23 13:54:07 -53.362290 0.0041
BFGS: 24 13:54:07 -53.362293 0.0046
BFGS: 25 13:54:07 -53.362293 0.0045
BFGS: 26 13:54:07 -53.362296 0.0023
BFGS: 27 13:54:07 -53.362297 0.0007
BFGS: 28 13:54:07 -53.362297 0.0001
BFGS: 29 13:54:07 -53.362297 0.0000
BFGS: 30 13:54:07 -53.362297 0.0000
BFGS: 31 13:54:07 -53.362297 0.0000
BFGS: 32 13:54:07 -53.362297 0.0000
BFGS: 33 13:54:07 -53.362297 0.0000
Minimization converged after 33 steps.
Maximum force component: 1.580540692682625e-09 eV/Angstrom
Maximum stress component: 5.859649671341698e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[6.72153189e-01 1.87748488e-36 0.00000000e+00]
[3.27846811e-01 0.00000000e+00 1.63384383e-36]
[1.72153189e-01 5.00000000e-01 4.02428727e-37]
[8.27846811e-01 5.00000000e-01 1.53006977e-36]
[8.50146190e-01 0.00000000e+00 5.00000000e-01]
[1.49853810e-01 0.00000000e+00 5.00000000e-01]
[3.50146190e-01 5.00000000e-01 5.00000000e-01]
[6.49853810e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[11.666924113293, 1.946663323868187e-36, 0.0], [-1.7431996126014593e-36, 4.007769469993373, 0.0], [0.0, 0.0, 3.9898151997577362]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.56057812e-09 2.60387413e-46 0.00000000e+00]
[-1.56057812e-09 -2.60387413e-46 0.00000000e+00]
[ 1.56057812e-09 2.60387413e-46 0.00000000e+00]
[-1.56057812e-09 -2.60387413e-46 0.00000000e+00]
[ 1.58054069e-09 2.63718232e-46 0.00000000e+00]
[-1.58054069e-09 -2.63718232e-46 0.00000000e+00]
[ 1.58054069e-09 2.63718232e-46 0.00000000e+00]
[-1.58054069e-09 -2.63718232e-46 0.00000000e+00]]
stress = [-2.32119813e-11 5.85964967e-11 -3.19236968e-11 0.00000000e+00
0.00000000e+00 -1.31036904e-47]
energy per atom = -4.446858104498962
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0