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:
MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_001
==== 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 12:08:23      -19.726753         1.007296
BFGS:    1 12:08:23      -19.752563         0.965107
BFGS:    2 12:08:23      -19.829804         0.796200
BFGS:    3 12:08:23      -19.887758         0.603707
BFGS:    4 12:08:23      -19.926960         0.386398
BFGS:    5 12:08:23      -19.949723         0.402066
BFGS:    6 12:08:23      -19.963346         0.456506
BFGS:    7 12:08:23      -19.983306         0.430883
BFGS:    8 12:08:23      -20.015449         0.380765
BFGS:    9 12:08:23      -20.034325         0.286680
BFGS:   10 12:08:23      -20.039152         0.154788
BFGS:   11 12:08:23      -20.040822         0.124219
BFGS:   12 12:08:23      -20.043016         0.123848
BFGS:   13 12:08:23      -20.044593         0.131345
BFGS:   14 12:08:23      -20.045445         0.115819
BFGS:   15 12:08:23      -20.045975         0.093002
BFGS:   16 12:08:23      -20.046712         0.075424
BFGS:   17 12:08:23      -20.047453         0.046804
BFGS:   18 12:08:23      -20.047818         0.027082
BFGS:   19 12:08:23      -20.047887         0.017603
BFGS:   20 12:08:23      -20.047896         0.013663
BFGS:   21 12:08:23      -20.047905         0.010800
BFGS:   22 12:08:23      -20.047927         0.013973
BFGS:   23 12:08:23      -20.047959         0.013982
BFGS:   24 12:08:23      -20.047988         0.008564
BFGS:   25 12:08:23      -20.047999         0.002473
BFGS:   26 12:08:23      -20.048000         0.000469
BFGS:   27 12:08:23      -20.048000         0.000025
BFGS:   28 12:08:23      -20.048000         0.000002
BFGS:   29 12:08:23      -20.048000         0.000000
BFGS:   30 12:08:23      -20.048000         0.000000
BFGS:   31 12:08:23      -20.048000         0.000000
Minimization converged after 31 steps.
Maximum force component: 5.756319516073657e-09 eV/Angstrom
Maximum stress component: 5.477689435479192e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[2.50000000e-01 0.00000000e+00 2.50000000e-01]
 [7.50000000e-01 1.01294782e-35 7.50000000e-01]
 [2.50000000e-01 5.00000000e-01 7.50000000e-01]
 [7.50000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.1967924375770105, 8.132083695637643e-36, 0.0], [3.757003456430685e-36, 2.967580392309402, 0.0], [0.0, 0.0, 4.19679243927279]])
forces =  [[-1.03458921e-31 -2.00471341e-67 -5.75631952e-09]
 [ 1.03458921e-31  2.00471341e-67  5.75631952e-09]
 [ 0.00000000e+00  0.00000000e+00  5.69333665e-09]
 [ 0.00000000e+00  0.00000000e+00 -5.69333665e-09]]
stress =  [1.44524657e-10 3.27611013e-10 5.47768944e-10 0.00000000e+00
 0.00000000e+00 2.44098589e-47]
energy per atom =  -5.012000000223521
===============================================
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.