element(s):
['Ni', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.084', '1.6342054', '0.82746992']
model name:
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
representative atom coordinates =  [[0.5        0.         0.        ]
 [0.82746992 0.65493984 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:34:09      -78.328670         0.425937
BFGS:    1 10:34:09      -78.337523         0.415030
BFGS:    2 10:34:09      -78.387732         0.326769
BFGS:    3 10:34:09      -78.410461         0.238920
BFGS:    4 10:34:09      -78.420826         0.259022
BFGS:    5 10:34:09      -78.434602         0.210663
BFGS:    6 10:34:09      -78.442858         0.102651
BFGS:    7 10:34:09      -78.445355         0.066806
BFGS:    8 10:34:09      -78.445581         0.055044
BFGS:    9 10:34:09      -78.445657         0.049386
BFGS:   10 10:34:09      -78.445841         0.038966
BFGS:   11 10:34:09      -78.446220         0.031084
BFGS:   12 10:34:09      -78.446857         0.031513
BFGS:   13 10:34:09      -78.447478         0.020633
BFGS:   14 10:34:09      -78.447746         0.008670
BFGS:   15 10:34:09      -78.447784         0.001947
BFGS:   16 10:34:09      -78.447785         0.000139
BFGS:   17 10:34:09      -78.447785         0.000009
BFGS:   18 10:34:10      -78.447785         0.000000
BFGS:   19 10:34:10      -78.447785         0.000000
Minimization converged after 19 steps.
Maximum force component: 3.1112421640963123e-09 eV/Angstrom
Maximum stress component: 4.770287306722273e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[5.00000000e-01 8.62343447e-35 0.00000000e+00]
 [2.15253711e-16 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 8.61977761e-35 5.00000000e-01]
 [2.15253711e-16 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [8.25311872e-01 6.50623744e-01 2.50000000e-01]
 [3.49376256e-01 1.74688128e-01 2.50000000e-01]
 [8.25311872e-01 1.74688128e-01 2.50000000e-01]
 [1.74688128e-01 3.49376256e-01 7.50000000e-01]
 [6.50623744e-01 8.25311872e-01 7.50000000e-01]
 [1.74688128e-01 8.25311872e-01 7.50000000e-01]
 [8.73503560e-17 9.57393550e-51 0.00000000e+00]
 [8.73503560e-17 1.06257595e-50 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[5.157741618031371, -3.302497678592621e-18, 6.967258345120376e-39], [-2.5788708090156853, 4.466735267371424, -6.81143334080053e-38], [-1.1580941916227075e-37, 3.2668505085722347e-37, 8.34983386840943]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.86996427e-25 -3.11124216e-09  1.28649561e-31]
 [ 2.69441475e-09  1.55562108e-09 -2.14415934e-32]
 [-2.69441475e-09  1.55562108e-09  7.29014177e-32]
 [-4.86996427e-25  3.11124216e-09 -4.50176158e-47]
 [-2.69441475e-09 -1.55562108e-09  1.88690979e-47]
 [ 2.69441475e-09 -1.55562108e-09  2.61485179e-47]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.14119195e-69 -6.04005621e-69 -1.54379473e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 2.26762312e-10  2.26762312e-10  4.77028731e-10 -2.20323668e-34
  6.13436559e-47  4.44405704e-26]
energy per atom =  -4.902986574139662
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0