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 16:12:27      -39.590588       27.1732
BFGS:    1 16:12:27      -42.426826       18.0815
BFGS:    2 16:12:27      -44.680479       11.0751
BFGS:    3 16:12:27      -45.990077        7.1080
BFGS:    4 16:12:27      -46.947859        4.6041
BFGS:    5 16:12:27      -47.506762        3.0266
BFGS:    6 16:12:27      -47.776582        1.6675
BFGS:    7 16:12:27      -47.906930        1.4429
BFGS:    8 16:12:27      -47.950174        1.1039
BFGS:    9 16:12:27      -47.969026        0.6723
BFGS:   10 16:12:27      -47.977817        0.4664
BFGS:   11 16:12:27      -47.980034        0.2460
BFGS:   12 16:12:27      -47.980744        0.1090
BFGS:   13 16:12:27      -47.981059        0.0662
BFGS:   14 16:12:27      -47.981129        0.0223
BFGS:   15 16:12:27      -47.981138        0.0025
BFGS:   16 16:12:27      -47.981138        0.0012
BFGS:   17 16:12:27      -47.981138        0.0004
BFGS:   18 16:12:27      -47.981138        0.0001
BFGS:   19 16:12:27      -47.981138        0.0000
BFGS:   20 16:12:27      -47.981138        0.0000
BFGS:   21 16:12:27      -47.981138        0.0000
BFGS:   22 16:12:27      -47.981138        0.0000
BFGS:   23 16:12:27      -47.981138        0.0000
BFGS:   24 16:12:27      -47.981138        0.0000
BFGS:   25 16:12:27      -47.981138        0.0000
BFGS:   26 16:12:27      -47.981138        0.0000
BFGS:   27 16:12:27      -47.981138        0.0000
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.