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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002
==== 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 16:25:07      -19.717791        0.9565
BFGS:    1 16:25:07      -19.747254        0.7922
BFGS:    2 16:25:07      -19.817415        0.4460
BFGS:    3 16:25:07      -19.834286        0.3414
BFGS:    4 16:25:07      -19.840615        0.2745
BFGS:    5 16:25:07      -19.861158        0.1933
BFGS:    6 16:25:07      -19.865516        0.1574
BFGS:    7 16:25:07      -19.866692        0.1332
BFGS:    8 16:25:07      -19.867712        0.1084
BFGS:    9 16:25:07      -19.869435        0.0917
BFGS:   10 16:25:07      -19.871153        0.1103
BFGS:   11 16:25:07      -19.872246        0.1235
BFGS:   12 16:25:07      -19.872854        0.1183
BFGS:   13 16:25:07      -19.873463        0.0986
BFGS:   14 16:25:07      -19.874278        0.0579
BFGS:   15 16:25:07      -19.874955        0.0463
BFGS:   16 16:25:07      -19.875219        0.0327
BFGS:   17 16:25:07      -19.875283        0.0226
BFGS:   18 16:25:07      -19.875329        0.0223
BFGS:   19 16:25:07      -19.875438        0.0322
BFGS:   20 16:25:07      -19.875603        0.0356
BFGS:   21 16:25:07      -19.875766        0.0250
BFGS:   22 16:25:07      -19.875836        0.0085
BFGS:   23 16:25:07      -19.875847        0.0010
BFGS:   24 16:25:07      -19.875847        0.0001
BFGS:   25 16:25:07      -19.875847        0.0000
BFGS:   26 16:25:07      -19.875847        0.0000
BFGS:   27 16:25:07      -19.875847        0.0000
BFGS:   28 16:25:07      -19.875847        0.0000
Minimization converged after 28 steps.
Maximum force component: 2.52096692143506e-09 eV/Angstrom
Maximum stress component: 4.750354671834538e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[0.25       0.         0.18303471]
 [0.75       0.         0.81696529]
 [0.25       0.5        0.70742009]
 [0.75       0.5        0.29257991]]
cellpar =  Cell([[4.308783576229484, -1.4454108030498387e-35, 0.0], [3.1796738902755126e-36, 2.836615938009076, 0.0], [0.0, 0.0, 4.47334378437646]])
forces =  [[ 0.00000000e+00  0.00000000e+00  1.96525924e-09]
 [ 0.00000000e+00  0.00000000e+00 -1.96525924e-09]
 [ 2.12439432e-31 -7.12642547e-67 -2.52096692e-09]
 [-2.12439432e-31  2.18524943e-33  2.52096692e-09]]
stress =  [ 4.75035467e-10  3.70380964e-10  1.82372144e-10  0.00000000e+00
  0.00000000e+00 -3.52548054e-46]
energy per atom =  -4.968961787876565
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0