element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0244', '3.1394987', '1.3058127', '0.91444432', '0.64244755']
model name:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.         0.91444432 0.25      ]
 [0.         0.64244755 0.25      ]]
spacegroup =  63
cell =  [[3.0244, 0, 0], [0, 9.4951, 0], [0, 0, 3.9493]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:38:11      -39.306844         0.860976
BFGS:    1 14:38:11      -39.333893         0.819137
BFGS:    2 14:38:11      -39.426674         0.692540
BFGS:    3 14:38:11      -39.492735         0.564299
BFGS:    4 14:38:11      -39.535738         0.437550
BFGS:    5 14:38:11      -39.561473         0.378429
BFGS:    6 14:38:11      -39.578572         0.471669
BFGS:    7 14:38:11      -39.595243         0.522120
BFGS:    8 14:38:11      -39.617952         0.531367
BFGS:    9 14:38:11      -39.639080         0.475993
BFGS:   10 14:38:11      -39.656811         0.387150
BFGS:   11 14:38:11      -39.676145         0.287920
BFGS:   12 14:38:11      -39.694368         0.294097
BFGS:   13 14:38:11      -39.711301         0.266719
BFGS:   14 14:38:11      -39.725256         0.196418
BFGS:   15 14:38:11      -39.732077         0.085827
BFGS:   16 14:38:11      -39.733472         0.090182
BFGS:   17 14:38:11      -39.735445         0.088683
BFGS:   18 14:38:11      -39.736695         0.090581
BFGS:   19 14:38:11      -39.738631         0.068139
BFGS:   20 14:38:11      -39.739323         0.038289
BFGS:   21 14:38:11      -39.739455         0.022174
BFGS:   22 14:38:11      -39.739481         0.021209
BFGS:   23 14:38:11      -39.739520         0.020246
BFGS:   24 14:38:11      -39.739591         0.016309
BFGS:   25 14:38:11      -39.739681         0.009205
BFGS:   26 14:38:11      -39.739736         0.004051
BFGS:   27 14:38:11      -39.739748         0.001373
BFGS:   28 14:38:11      -39.739749         0.000181
BFGS:   29 14:38:11      -39.739749         0.000011
BFGS:   30 14:38:11      -39.739749         0.000001
BFGS:   31 14:38:11      -39.739749         0.000000
BFGS:   32 14:38:11      -39.739749         0.000000
Minimization converged after 32 steps.
Maximum force component: 1.003608939760558e-08 eV/Angstrom
Maximum stress component: 2.2058885439310751e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.         0.9174905  0.25      ]
 [0.         0.0825095  0.75      ]
 [0.5        0.4174905  0.25      ]
 [0.5        0.5825095  0.75      ]
 [0.         0.64747163 0.25      ]
 [0.         0.35252837 0.75      ]
 [0.5        0.14747163 0.25      ]
 [0.5        0.85252837 0.75      ]]
cellpar =  Cell([[2.7989917677551164, -1.3500597875718487e-36, 0.0], [-2.9710085318672e-36, 9.170223147061803, 0.0], [0.0, 0.0, 4.144202135490501]])
forces =  [[ 3.25153562e-45 -1.00360894e-08 -1.02162470e-31]
 [-3.25153562e-45  1.00360894e-08  1.02162470e-31]
 [ 3.25153562e-45 -1.00360894e-08  1.02162470e-31]
 [-3.25153562e-45  1.00360894e-08 -1.02162470e-31]
 [ 2.15626482e-32  7.26067326e-09 -1.02162470e-31]
 [-1.29375889e-32 -7.26067326e-09  1.02162470e-31]
 [ 2.15626482e-32  7.26067326e-09 -1.02162470e-31]
 [-1.29375889e-32 -7.26067326e-09  1.02162470e-31]]
stress =  [ 5.76744586e-11  1.63774505e-10  2.20588854e-10  0.00000000e+00
  0.00000000e+00 -3.00136596e-35]
energy per atom =  -4.9674686181304075
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0