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_SunRamachandranWick_2018_TiAl__MO_022920256108_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 15:52:00       -8.806880         1.149011
BFGS:    1 15:52:00       -8.831627         1.056714
BFGS:    2 15:52:00       -8.887396         0.757480
BFGS:    3 15:52:00       -8.916325         0.418716
BFGS:    4 15:52:00       -8.924770         0.303234
BFGS:    5 15:52:00       -8.928583         0.292064
BFGS:    6 15:52:00       -8.935707         0.147941
BFGS:    7 15:52:00       -8.937288         0.036057
BFGS:    8 15:52:00       -8.937412         0.005034
BFGS:    9 15:52:00       -8.937414         0.000616
BFGS:   10 15:52:00       -8.937414         0.000013
BFGS:   11 15:52:00       -8.937414         0.000000
BFGS:   12 15:52:00       -8.937414         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.986884928296214e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8280133925437947, -4.477544672435402e-35, 2.6428000187659346e-32], [-2.2473226280778453e-34, 2.8280133925437956, -3.006956231632203e-19], [1.0896972443293615e-32, -3.4189777648329634e-19, 3.7889680873061975]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.02547553e-11  1.02547553e-11  4.98688493e-11  1.51824100e-26
 -1.43789794e-34 -4.78916221e-50]
energy per atom =  -4.468706830635061
===============================================
==== 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 15:52:02       -8.644645         0.941321
BFGS:    1 15:52:02       -8.675029         0.847475
BFGS:    2 15:52:02       -8.753500         0.457000
BFGS:    3 15:52:02       -8.774098         0.356825
BFGS:    4 15:52:02       -8.776048         0.294779
BFGS:    5 15:52:02       -8.780411         0.255079
BFGS:    6 15:52:02       -8.794224         0.384928
BFGS:    7 15:52:02       -8.808300         0.546534
BFGS:    8 15:52:02       -8.822117         0.677333
BFGS:    9 15:52:02       -8.835258         0.778507
BFGS:   10 15:52:02       -8.847574         0.848776
BFGS:   11 15:52:02       -8.859225         0.883539
BFGS:   12 15:52:02       -8.870798         0.872036
BFGS:   13 15:52:02       -8.883795         0.785898
BFGS:   14 15:52:02       -8.902236         0.521591
BFGS:   15 15:52:02       -8.921489         0.329965
BFGS:   16 15:52:02       -8.935190         0.129186
BFGS:   17 15:52:02       -8.937405         0.010652
BFGS:   18 15:52:02       -8.937414         0.000148
BFGS:   19 15:52:02       -8.937414         0.000001
BFGS:   20 15:52:02       -8.937414         0.000000
Minimization converged after 20 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.068976463300806e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.8280133917563512, -8.52410806325068e-35, 3.2695047914051555e-33], [-2.6173431877840997e-37, 2.828013391756352, -9.512380580840362e-18], [-1.6229545116368277e-32, 3.869863686356933e-18, 3.78896808816041]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.06897646e-10 -4.06897646e-10  6.77612375e-11  4.58451111e-26
  2.87579587e-34  5.42450035e-50]
energy per atom =  -4.468706830635061
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0