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_PlummerTucker_2019_TiAlC__MO_736419017411_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 13:54:06       -6.764178        2.2857
BFGS:    1 13:54:06       -6.884936        2.0197
BFGS:    2 13:54:06       -7.000427        1.4760
BFGS:    3 13:54:06       -7.049389        0.6185
BFGS:    4 13:54:06       -7.063112        0.5800
BFGS:    5 13:54:06       -7.091779        0.4346
BFGS:    6 13:54:06       -7.121712        0.3866
BFGS:    7 13:54:06       -7.158056        0.5273
BFGS:    8 13:54:06       -7.202825        0.6642
BFGS:    9 13:54:06       -7.265278        0.9455
BFGS:   10 13:54:06       -7.308685        0.2001
BFGS:   11 13:54:06       -7.319439        0.1754
BFGS:   12 13:54:06       -7.322134        0.1444
BFGS:   13 13:54:06       -7.324830        0.0284
BFGS:   14 13:54:06       -7.324960        0.0078
BFGS:   15 13:54:06       -7.324966        0.0006
BFGS:   16 13:54:06       -7.324966        0.0000
BFGS:   17 13:54:06       -7.324966        0.0000
BFGS:   18 13:54:06       -7.324966        0.0000
Minimization converged after 18 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.890715072974883e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.1072034273495928, 1.4128021936781706e-34, 2.5106529630570616e-32], [7.727477877322452e-35, 3.1072034273495914, 6.187697698677456e-17], [-1.8693753375001015e-32, 6.392276362120312e-17, 3.1072034213494075]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.31975881e-10 -1.31975881e-10 -4.89071507e-10  1.23343590e-25
 -6.38338574e-34  1.87018581e-49]
energy per atom =  -3.662482930644135
===============================================
==== 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 13:54:08       -7.131299        1.7348
BFGS:    1 13:54:08       -7.226429        1.2268
BFGS:    2 13:54:08       -7.323174        0.1515
BFGS:    3 13:54:08       -7.323829        0.0449
BFGS:    4 13:54:08       -7.323892        0.0397
BFGS:    5 13:54:08       -7.323993        0.0562
BFGS:    6 13:54:08       -7.324253        0.0770
BFGS:    7 13:54:09       -7.324603        0.0770
BFGS:    8 13:54:09       -7.324872        0.0437
BFGS:    9 13:54:09       -7.324956        0.0133
BFGS:   10 13:54:09       -7.324966        0.0007
BFGS:   11 13:54:09       -7.324966        0.0000
BFGS:   12 13:54:09       -7.324966        0.0000
BFGS:   13 13:54:09       -7.324966        0.0000
BFGS:   14 13:54:09       -7.324966        0.0000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.7960016583004276e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.107203425563144, -4.336287839477921e-35, 4.7621870254903e-32], [2.9300461710275387e-35, 3.1072034255631436, -2.447324197620291e-17], [1.8329221497976434e-32, -2.566306761069536e-17, 3.1072034256094376]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.79600166e-12 -3.79600166e-12 -1.04081150e-12  6.89251461e-28
 -9.57507863e-34  3.86732691e-49]
energy per atom =  -3.662482930644133
===============================================
Parameter sets [0, 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 0.
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.