element(s):
['Al', 'Ti']
AFLOW prototype label:
AB_tP2_123_a_d
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.8557', '1.4735792']
Parameter values for parameter set 1:
['3.1966', '1.0295314']
model name:
Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:40:52       -9.297032        1.8361
BFGS:    1 09:40:52       -9.362463        1.6127
BFGS:    2 09:40:52       -9.440693        1.1620
BFGS:    3 09:40:52       -9.468415        0.5514
BFGS:    4 09:40:52       -9.474753        0.4029
BFGS:    5 09:40:52       -9.484117        0.0592
BFGS:    6 09:40:52       -9.484254        0.0175
BFGS:    7 09:40:52       -9.484267        0.0014
BFGS:    8 09:40:52       -9.484267        0.0006
BFGS:    9 09:40:52       -9.484267        0.0000
BFGS:   10 09:40:52       -9.484267        0.0000
BFGS:   11 09:40:52       -9.484267        0.0000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.968121645180511e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.834141780729338, -6.672889658526636e-36, -2.0484187043506632e-35], [-1.833512975562321e-35, 2.834141780729338, -4.1912489689065323e-17], [5.279173206900536e-33, -6.170632566608598e-17, 3.882967969164853]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.08536033e-10 -2.08536033e-10 -2.96812165e-10  1.66085810e-25
 -5.60021994e-34  3.01569667e-49]
energy per atom =  -4.742133524395212
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  123
cell =  [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:40:53       -9.556757        1.3767
BFGS:    1 09:40:53       -9.616276        1.0606
BFGS:    2 09:40:53       -9.702642        0.3093
BFGS:    3 09:40:53       -9.706934        0.0818
BFGS:    4 09:40:53       -9.707166        0.0702
BFGS:    5 09:40:53       -9.707386        0.0843
BFGS:    6 09:40:53       -9.708047        0.0942
BFGS:    7 09:40:53       -9.708554        0.0647
BFGS:    8 09:40:53       -9.708769        0.0205
BFGS:    9 09:40:53       -9.708799        0.0039
BFGS:   10 09:40:53       -9.708801        0.0001
BFGS:   11 09:40:53       -9.708801        0.0000
BFGS:   12 09:40:53       -9.708801        0.0000
BFGS:   13 09:40:53       -9.708801        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.851788916274954e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.104934750559707, 6.771994809738252e-35, -1.330580686454e-32], [2.4495631825841207e-35, 3.1049347505597065, 4.921417094531564e-18], [1.5878249119161336e-32, 4.974750198291045e-18, 3.1049347509823657]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.85178892e-11 -8.85178892e-11 -4.19145668e-11 -1.71179301e-26
 -1.27854348e-33 -1.67795245e-49]
energy per atom =  -4.854400254291865
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.