element(s):
['Ni', 'Ti']
AFLOW prototype label:
AB_mP4_11_e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8944', '0.815483', '0.6167661', '104.3487', '0.32841001', '0.92973088', '0.78444911', '0.62184599']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ti']
representative atom coordinates =  [[0.07026912 0.25       0.32841001]
 [0.37815401 0.25       0.78444911]]
spacegroup =  11
cell =  [[3.0187, 0, 0], [0, 3.9913, 0], [1.212942751768, 0, 4.7417213373345]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:48:56      -39.590588        27.173239
BFGS:    1 10:48:56      -42.426826        18.081514
BFGS:    2 10:48:56      -44.680479        11.075114
BFGS:    3 10:48:56      -45.990077         7.107989
BFGS:    4 10:48:56      -46.947859         4.604086
BFGS:    5 10:48:56      -47.506762         3.026582
BFGS:    6 10:48:56      -47.776582         1.667501
BFGS:    7 10:48:56      -47.906930         1.442911
BFGS:    8 10:48:56      -47.950174         1.103918
BFGS:    9 10:48:56      -47.969026         0.672282
BFGS:   10 10:48:57      -47.977817         0.466374
BFGS:   11 10:48:57      -47.980034         0.245966
BFGS:   12 10:48:57      -47.980744         0.109004
BFGS:   13 10:48:57      -47.981059         0.066199
BFGS:   14 10:48:57      -47.981129         0.022288
BFGS:   15 10:48:57      -47.981138         0.002452
BFGS:   16 10:48:57      -47.981138         0.001211
BFGS:   17 10:48:57      -47.981138         0.000357
BFGS:   18 10:48:57      -47.981138         0.000073
BFGS:   19 10:48:57      -47.981138         0.000022
BFGS:   20 10:48:57      -47.981138         0.000013
BFGS:   21 10:48:57      -47.981138         0.000005
BFGS:   22 10:48:57      -47.981138         0.000003
BFGS:   23 10:48:57      -47.981138         0.000001
BFGS:   24 10:48:57      -47.981138         0.000000
BFGS:   25 10:48:57      -47.981138         0.000000
BFGS:   26 10:48:57      -47.981138         0.000000
BFGS:   27 10:48:57      -47.981138         0.000000
Minimization converged after 27 steps.
Maximum force component: 3.2120023152457005e-09 eV/Angstrom
Maximum stress component: 9.106265022566567e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[0.06326275 0.25       0.3734745 ]
 [0.93673725 0.75       0.6265255 ]
 [0.33538673 0.25       0.82922654]
 [0.66461327 0.75       0.17077346]]
cellpar =  Cell([[2.9981148795636776, 1.4614739095147994e-18, 0.09108407502803145], [2.3859848595523032e-18, 4.14955335810718, 1.589499152196785e-17], [1.3445318313861674, 1.8529980240743113e-17, 5.13189248420984]])
forces =  [[-9.73358846e-10  4.48344710e-27  1.38254790e-09]
 [ 9.73358846e-10 -4.48344710e-27 -1.38254790e-09]
 [-2.06601971e-09 -1.20705685e-26 -3.21200232e-09]
 [ 2.06601971e-09  1.20705685e-26  3.21200232e-09]]
stress =  [ 9.10626502e-11 -4.07242992e-11  2.02091807e-11 -9.95336232e-30
  1.98263244e-11 -9.75874772e-29]
energy per atom =  -11.995284508614061
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.