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 14:51:54       -6.764178         2.285677
BFGS:    1 14:51:54       -6.884936         2.019715
BFGS:    2 14:51:54       -7.000427         1.476015
BFGS:    3 14:51:54       -7.049389         0.618491
BFGS:    4 14:51:54       -7.063112         0.579957
BFGS:    5 14:51:54       -7.091779         0.434590
BFGS:    6 14:51:54       -7.121712         0.386596
BFGS:    7 14:51:54       -7.158056         0.527309
BFGS:    8 14:51:54       -7.202825         0.664242
BFGS:    9 14:51:54       -7.265278         0.945488
BFGS:   10 14:51:54       -7.308685         0.200072
BFGS:   11 14:51:54       -7.319439         0.175435
BFGS:   12 14:51:54       -7.322134         0.144427
BFGS:   13 14:51:54       -7.324830         0.028381
BFGS:   14 14:51:54       -7.324960         0.007815
BFGS:   15 14:51:54       -7.324966         0.000578
BFGS:   16 14:51:54       -7.324966         0.000035
BFGS:   17 14:51:54       -7.324966         0.000004
BFGS:   18 14:51:54       -7.324966         0.000000
Minimization converged after 18 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.890727914915097e-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, 2.2657722514455405e-34, 1.9107719050492071e-32], [1.920339187653615e-34, 3.1072034273495928, 8.319078934971515e-17], [6.496886434901888e-33, 1.0116387160523059e-16, 3.1072034213494044]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.31976851e-10 -1.31976851e-10 -4.89072791e-10 -1.81508034e-26
 -2.55335430e-33 -7.46243809e-50]
energy per atom =  -3.6624829306441296
===============================================
==== 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 14:51:54       -7.131299         1.734776
BFGS:    1 14:51:54       -7.226429         1.226755
BFGS:    2 14:51:54       -7.323174         0.151451
BFGS:    3 14:51:54       -7.323829         0.044917
BFGS:    4 14:51:54       -7.323892         0.039713
BFGS:    5 14:51:54       -7.323993         0.056231
BFGS:    6 14:51:54       -7.324253         0.077003
BFGS:    7 14:51:54       -7.324603         0.076999
BFGS:    8 14:51:54       -7.324872         0.043654
BFGS:    9 14:51:54       -7.324956         0.013285
BFGS:   10 14:51:54       -7.324966         0.000744
BFGS:   11 14:51:54       -7.324966         0.000046
BFGS:   12 14:51:54       -7.324966         0.000002
BFGS:   13 14:51:54       -7.324966         0.000000
BFGS:   14 14:51:54       -7.324966         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.796950925638619e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.107203425563141, 2.503671561200915e-35, 3.7386646262786954e-32], [-3.271188804985712e-35, 3.1072034255631413, 1.1686987566128353e-17], [-3.4739398964992005e-33, 1.265194921381375e-17, 3.107203425609438]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.79695093e-12 -3.79695093e-12 -1.04175891e-12 -1.25256228e-27
 -6.38338575e-34 -1.09635033e-49]
energy per atom =  -3.6624829306441393
===============================================
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.