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:
MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002
==== 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 13:54:41       -8.511016        1.6080
BFGS:    1 13:54:41       -8.573372        1.3351
BFGS:    2 13:54:41       -8.658925        0.6528
BFGS:    3 13:54:42       -8.674792        0.1877
BFGS:    4 13:54:42       -8.675810        0.1019
BFGS:    5 13:54:42       -8.676244        0.0831
BFGS:    6 13:54:42       -8.676542        0.0184
BFGS:    7 13:54:42       -8.676553        0.0026
BFGS:    8 13:54:42       -8.676554        0.0002
BFGS:    9 13:54:42       -8.676554        0.0000
BFGS:   10 13:54:42       -8.676554        0.0000
BFGS:   11 13:54:42       -8.676554        0.0000
Minimization converged after 11 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.009247811805879e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.772444788024661, -2.208372102690275e-34, -3.1078394760732194e-32], [-5.100344753472838e-35, 2.772444788024662, 4.370246663392172e-19], [-5.738376418589455e-34, 6.611380073002786e-19, 3.964916605025589]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.95353217e-11 -3.95353217e-11 -4.00924781e-11 -1.18679414e-26
 -5.60652161e-34 -1.59962180e-49]
energy per atom =  -4.338276926030431
===============================================
==== 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 13:54:46       -8.097416        1.2827
BFGS:    1 13:54:46       -8.153834        1.0681
BFGS:    2 13:54:46       -8.243305        0.3252
BFGS:    3 13:54:46       -8.248283        0.0990
BFGS:    4 13:54:46       -8.248661        0.0601
BFGS:    5 13:54:46       -8.248754        0.0635
BFGS:    6 13:54:46       -8.249803        0.0581
BFGS:    7 13:54:46       -8.249989        0.0259
BFGS:    8 13:54:46       -8.250028        0.0025
BFGS:    9 13:54:46       -8.250029        0.0002
BFGS:   10 13:54:46       -8.250029        0.0000
BFGS:   11 13:54:46       -8.250029        0.0000
BFGS:   12 13:54:46       -8.250029        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1087825128587297e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.104608199992011, 2.710284199168971e-35, 6.930348848100511e-33], [2.6173092971987773e-35, 3.1046081999920103, -1.2541594285842933e-17], [-5.933097617738314e-33, -1.2831965794351762e-17, 3.104608201037052]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.10878251e-10 -3.10878251e-10 -2.27913150e-10  5.88454124e-26
 -9.59109345e-34  1.66191326e-49]
energy per atom =  -4.125014274489676
===============================================
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.