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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 11:00:35      -39.606005        28.535511
BFGS:    1 11:00:35      -43.531938        20.994827
BFGS:    2 11:00:35      -44.701155        15.175770
BFGS:    3 11:00:35      -45.907134        10.985483
BFGS:    4 11:00:35      -46.635814         7.498115
BFGS:    5 11:00:35      -47.113786         4.581683
BFGS:    6 11:00:35      -47.394785         2.014270
BFGS:    7 11:00:35      -47.509556         0.657875
BFGS:    8 11:00:35      -47.524497         0.705218
BFGS:    9 11:00:35      -47.566795         1.331620
BFGS:   10 11:00:35      -47.611454         1.528599
BFGS:   11 11:00:35      -47.640527         0.968754
BFGS:   12 11:00:35      -47.652887         0.191052
BFGS:   13 11:00:35      -47.653632         0.042904
BFGS:   14 11:00:35      -47.653650         0.018406
BFGS:   15 11:00:35      -47.653657         0.007532
BFGS:   16 11:00:35      -47.653657         0.002465
BFGS:   17 11:00:35      -47.653657         0.002315
BFGS:   18 11:00:35      -47.653658         0.002984
BFGS:   19 11:00:35      -47.653658         0.002942
BFGS:   20 11:00:35      -47.653658         0.001265
BFGS:   21 11:00:35      -47.653658         0.000197
BFGS:   22 11:00:35      -47.653658         0.000005
BFGS:   23 11:00:35      -47.653658         0.000001
BFGS:   24 11:00:35      -47.653658         0.000000
BFGS:   25 11:00:35      -47.653658         0.000000
Minimization converged after 25 steps.
Maximum force component: 1.2068538390355415e-09 eV/Angstrom
Maximum stress component: 5.158253448480801e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[2.50000000e-01 8.28144560e-36 2.50000000e-01]
 [7.50000000e-01 7.74283607e-35 7.50000000e-01]
 [2.50000000e-01 5.00000000e-01 7.50000000e-01]
 [7.50000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.467975948646389, 2.069733864038912e-35, 0.0], [-7.226880468077064e-35, 3.159336091505236, 0.0], [0.0, 0.0, 4.467975948614035]])
forces =  [[ 3.52461155e-30  1.63273213e-65  5.52037126e-10]
 [-3.52461155e-30 -1.63273213e-65 -5.52037126e-10]
 [ 3.52461155e-30  1.63273213e-65 -1.20685384e-09]
 [-3.52461155e-30 -1.63273213e-65  1.20685384e-09]]
stress =  [ 3.02851709e-11  1.30338806e-11 -5.15825345e-11  0.00000000e+00
  0.00000000e+00 -8.73200155e-34]
energy per atom =  -11.913414604857078
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP4_51_e_f, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.