element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_oP4_51_e_f
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1599', '0.70806991', '1.0979591', '0.19117025', '0.73432722']
model name:
MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.25       0.         0.19117025]
 [0.25       0.5        0.73432722]]
spacegroup =  51
cell =  [[4.1599, 0, 0], [0, 2.9455, 0], [0, 0, 4.5674]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:25:09      -20.103456        0.7921
BFGS:    1 16:25:09      -20.126686        0.6740
BFGS:    2 16:25:09      -20.194425        0.4473
BFGS:    3 16:25:09      -20.208144        0.2925
BFGS:    4 16:25:09      -20.212966        0.2376
BFGS:    5 16:25:09      -20.231032        0.2254
BFGS:    6 16:25:09      -20.233060        0.1949
BFGS:    7 16:25:09      -20.234197        0.1603
BFGS:    8 16:25:09      -20.236648        0.1049
BFGS:    9 16:25:09      -20.238271        0.0924
BFGS:   10 16:25:09      -20.239170        0.1233
BFGS:   11 16:25:09      -20.239647        0.1299
BFGS:   12 16:25:09      -20.240423        0.1266
BFGS:   13 16:25:09      -20.241935        0.1054
BFGS:   14 16:25:09      -20.244148        0.1109
BFGS:   15 16:25:09      -20.245829        0.0941
BFGS:   16 16:25:09      -20.246574        0.0571
BFGS:   17 16:25:09      -20.246773        0.0369
BFGS:   18 16:25:09      -20.246946        0.0447
BFGS:   19 16:25:09      -20.247522        0.0705
BFGS:   20 16:25:09      -20.248382        0.0832
BFGS:   21 16:25:09      -20.249247        0.0630
BFGS:   22 16:25:09      -20.249666        0.0245
BFGS:   23 16:25:09      -20.249760        0.0017
BFGS:   24 16:25:09      -20.249762        0.0003
BFGS:   25 16:25:09      -20.249762        0.0000
BFGS:   26 16:25:09      -20.249762        0.0000
BFGS:   27 16:25:09      -20.249762        0.0000
BFGS:   28 16:25:09      -20.249762        0.0000
Minimization converged after 28 steps.
Maximum force component: 8.571394852566195e-10 eV/Angstrom
Maximum stress component: 4.2748663662135263e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[2.50000000e-01 1.08114199e-35 1.70427821e-01]
 [7.50000000e-01 0.00000000e+00 8.29572179e-01]
 [2.50000000e-01 5.00000000e-01 7.00803391e-01]
 [7.50000000e-01 5.00000000e-01 2.99196609e-01]]
cellpar =  Cell([[4.274729665843239, -5.0167964240694335e-36, 0.0], [3.466715605549067e-36, 2.8093806655014153, 0.0], [0.0, 0.0, 4.501783904475245]])
forces =  [[ 0.00000000e+00  0.00000000e+00 -8.57139485e-10]
 [ 0.00000000e+00  0.00000000e+00  8.57139485e-10]
 [-2.10760445e-31  2.47347161e-67  3.10363710e-11]
 [ 2.10760445e-31 -2.47347161e-67 -3.10363710e-11]]
stress =  [ 4.27486637e-10  3.24382477e-10  3.72448807e-10  0.00000000e+00
  0.00000000e+00 -3.54619755e-46]
energy per atom =  -5.062440499620976
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0