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 16:24:47      -39.606005       28.5355
BFGS:    1 16:24:47      -43.531938       20.9948
BFGS:    2 16:24:47      -44.701155       15.1758
BFGS:    3 16:24:47      -45.907134       10.9855
BFGS:    4 16:24:47      -46.635814        7.4981
BFGS:    5 16:24:47      -47.113786        4.5817
BFGS:    6 16:24:47      -47.394785        2.0143
BFGS:    7 16:24:47      -47.509556        0.6579
BFGS:    8 16:24:47      -47.524497        0.7052
BFGS:    9 16:24:47      -47.566795        1.3316
BFGS:   10 16:24:47      -47.611454        1.5286
BFGS:   11 16:24:47      -47.640527        0.9688
BFGS:   12 16:24:47      -47.652887        0.1911
BFGS:   13 16:24:47      -47.653632        0.0429
BFGS:   14 16:24:47      -47.653650        0.0184
BFGS:   15 16:24:47      -47.653657        0.0075
BFGS:   16 16:24:47      -47.653657        0.0025
BFGS:   17 16:24:47      -47.653657        0.0023
BFGS:   18 16:24:47      -47.653658        0.0030
BFGS:   19 16:24:47      -47.653658        0.0029
BFGS:   20 16:24:47      -47.653658        0.0013
BFGS:   21 16:24:47      -47.653658        0.0002
BFGS:   22 16:24:47      -47.653658        0.0000
BFGS:   23 16:24:47      -47.653658        0.0000
BFGS:   24 16:24:47      -47.653658        0.0000
BFGS:   25 16:24:47      -47.653658        0.0000
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.