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_KimKimJung_2017_NiAlTi__MO_478967255435_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 14:52:23       -8.978733         0.746454
BFGS:    1 14:52:23       -8.990622         0.549754
BFGS:    2 14:52:23       -9.002309         0.074170
BFGS:    3 14:52:23       -9.002479         0.047640
BFGS:    4 14:52:23       -9.002587         0.057418
BFGS:    5 14:52:23       -9.002966         0.061527
BFGS:    6 14:52:23       -9.003138         0.035455
BFGS:    7 14:52:23       -9.003188         0.006980
BFGS:    8 14:52:23       -9.003190         0.000929
BFGS:    9 14:52:23       -9.003190         0.000059
BFGS:   10 14:52:23       -9.003190         0.000010
BFGS:   11 14:52:23       -9.003190         0.000000
BFGS:   12 14:52:23       -9.003190         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.1694912857505123e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.841363729790364, 2.2146661650561467e-36, 1.161968792481979e-31], [-1.1556918800027526e-35, 2.8413637297903627, -4.826751034083329e-18], [2.147030699946948e-33, -6.960638218935639e-18, 4.0994515146916966]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.16949129e-10 -2.16949129e-10 -1.46123425e-10  1.70266657e-25
 -7.93650212e-34  7.13664256e-49]
energy per atom =  -4.501595012499326
===============================================
==== 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 14:52:24       -8.758820         0.410153
BFGS:    1 14:52:24       -8.761544         0.427800
BFGS:    2 14:52:24       -8.798435         0.643142
BFGS:    3 14:52:24       -8.853791         0.706634
BFGS:    4 14:52:24       -8.907400         0.558480
BFGS:    5 14:52:24       -8.946581         0.344170
BFGS:    6 14:52:24       -8.969752         0.175137
BFGS:    7 14:52:24       -8.981481         0.095502
BFGS:    8 14:52:24       -8.988502         0.087676
BFGS:    9 14:52:24       -8.995333         0.097716
BFGS:   10 14:52:24       -9.001448         0.073179
BFGS:   11 14:52:24       -9.002689         0.050223
BFGS:   12 14:52:24       -9.003148         0.019670
BFGS:   13 14:52:24       -9.003185         0.008487
BFGS:   14 14:52:24       -9.003189         0.003918
BFGS:   15 14:52:24       -9.003190         0.000975
BFGS:   16 14:52:24       -9.003190         0.000053
BFGS:   17 14:52:24       -9.003190         0.000009
BFGS:   18 14:52:24       -9.003190         0.000000
BFGS:   19 14:52:24       -9.003190         0.000000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.0917706810286435e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ti']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.841363731192526, 2.2125577998403596e-35, 2.7901826347616515e-32], [1.1958974851915979e-35, 2.841363731192525, -8.025453469869541e-17], [1.3918041980688592e-33, -9.179678764491526e-17, 4.099451513382397]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.09177068e-10  3.09177068e-10  2.10446610e-10 -1.71648072e-25
 -2.64550070e-34  1.85869059e-49]
energy per atom =  -4.501595012499324
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0