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:
Sim_LAMMPS_MEAM_MaiselKoZhang_2017_VNiTi__SM_971529344487_000
==== 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 09:36:08      -78.328670         0.425937
BFGS:    1 09:36:09      -78.337523         0.415030
BFGS:    2 09:36:09      -78.387732         0.326769
BFGS:    3 09:36:09      -78.410461         0.238920
BFGS:    4 09:36:09      -78.420826         0.259022
BFGS:    5 09:36:09      -78.434602         0.210663
BFGS:    6 09:36:09      -78.442858         0.102651
BFGS:    7 09:36:09      -78.445355         0.066806
BFGS:    8 09:36:09      -78.445581         0.055044
BFGS:    9 09:36:09      -78.445657         0.049386
BFGS:   10 09:36:09      -78.445841         0.038966
BFGS:   11 09:36:09      -78.446220         0.031084
BFGS:   12 09:36:09      -78.446857         0.031513
BFGS:   13 09:36:09      -78.447478         0.020633
BFGS:   14 09:36:09      -78.447746         0.008670
BFGS:   15 09:36:09      -78.447784         0.001947
BFGS:   16 09:36:09      -78.447785         0.000139
BFGS:   17 09:36:09      -78.447785         0.000009
BFGS:   18 09:36:09      -78.447785         0.000000
BFGS:   19 09:36:09      -78.447785         0.000000
Minimization converged after 19 steps.
Maximum force component: 3.1112347859685606e-09 eV/Angstrom
Maximum stress component: 4.770292497715642e-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 0.00000000e+00 0.00000000e+00]
 [1.29152227e-16 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [1.29152227e-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 1.14887226e-49 2.08230536e-70]
 [8.73503560e-17 2.02511175e-50 5.00000000e-01]
 [3.33333333e-01 6.66666667e-01 2.50000000e-01]
 [6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar =  Cell([[5.157741618031959, -1.4553237098266033e-17, -4.1215728233187346e-38], [-2.5788708090159793, 4.466735267371931, -8.465295664929383e-38], [9.910376657889742e-37, 7.609506345855258e-37, 8.349833868409219]])
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]
 [ 2.25694534e-25 -3.11123479e-09 -1.71532747e-32]
 [ 2.69440836e-09  1.55561739e-09  3.43065495e-32]
 [-2.69440836e-09  1.55561739e-09 -3.43065495e-32]
 [-2.25694534e-25  3.11123479e-09 -7.33177830e-47]
 [-2.69440836e-09 -1.55561739e-09  5.81900210e-47]
 [ 2.69440836e-09 -1.55561739e-09  1.51277620e-47]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-4.23827159e-32  3.67045086e-32 -5.26277809e-70]
 [ 1.05956790e-32 -2.98970828e-50 -8.46705122e-71]]
stress =  [ 2.26763327e-10  2.26763327e-10  4.77029250e-10 -1.10161834e-34
 -3.31630506e-46 -7.10113066e-27]
energy per atom =  -4.902986574140324
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0