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:
Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000
==== 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 15:47:02      -20.103456         0.792098
BFGS:    1 15:47:02      -20.126686         0.674021
BFGS:    2 15:47:02      -20.194425         0.447264
BFGS:    3 15:47:03      -20.208144         0.292494
BFGS:    4 15:47:03      -20.212966         0.237640
BFGS:    5 15:47:03      -20.231032         0.225378
BFGS:    6 15:47:03      -20.233060         0.194870
BFGS:    7 15:47:03      -20.234197         0.160303
BFGS:    8 15:47:03      -20.236648         0.104859
BFGS:    9 15:47:03      -20.238271         0.092377
BFGS:   10 15:47:03      -20.239170         0.123326
BFGS:   11 15:47:03      -20.239647         0.129873
BFGS:   12 15:47:03      -20.240423         0.126631
BFGS:   13 15:47:03      -20.241935         0.105401
BFGS:   14 15:47:03      -20.244148         0.110934
BFGS:   15 15:47:03      -20.245829         0.094089
BFGS:   16 15:47:03      -20.246574         0.057111
BFGS:   17 15:47:03      -20.246773         0.036935
BFGS:   18 15:47:03      -20.246946         0.044651
BFGS:   19 15:47:03      -20.247522         0.070528
BFGS:   20 15:47:03      -20.248382         0.083157
BFGS:   21 15:47:03      -20.249247         0.062974
BFGS:   22 15:47:03      -20.249666         0.024547
BFGS:   23 15:47:03      -20.249760         0.001676
BFGS:   24 15:47:03      -20.249762         0.000302
BFGS:   25 15:47:03      -20.249762         0.000024
BFGS:   26 15:47:03      -20.249762         0.000001
BFGS:   27 15:47:03      -20.249762         0.000000
BFGS:   28 15:47:03      -20.249762         0.000000
Minimization converged after 28 steps.
Maximum force component: 8.571434274157186e-10 eV/Angstrom
Maximum stress component: 4.2748368779658503e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[2.50000000e-01 1.43878672e-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([[4.2747296658432665, -8.809886329182402e-36, 0.0], [-5.379416542120756e-36, 2.8093806655013975, 0.0], [0.0, 0.0, 4.501783904475264]])
forces =  [[ 0.00000000e+00  0.00000000e+00 -8.57143427e-10]
 [-1.65766070e-68  8.65707256e-33  8.57143427e-10]
 [-1.05380222e-31  2.17180466e-67  3.10379951e-11]
 [ 1.05380222e-31  1.08213407e-32 -3.10379951e-11]]
stress =  [ 4.27483688e-10  3.24379840e-10  3.72446900e-10  0.00000000e+00
  0.00000000e+00 -2.56590885e-34]
energy per atom =  -5.0624404996209735
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0