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:
MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002
==== 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 16:12:47      -19.721037        0.9266
BFGS:    1 16:12:47      -19.751041        0.8141
BFGS:    2 16:12:47      -19.837334        0.3696
BFGS:    3 16:12:47      -19.877475        0.3731
BFGS:    4 16:12:47      -19.884918        0.3715
BFGS:    5 16:12:47      -19.897977        0.3237
BFGS:    6 16:12:47      -19.908333        0.2480
BFGS:    7 16:12:47      -19.915566        0.2967
BFGS:    8 16:12:47      -19.923561        0.3589
BFGS:    9 16:12:47      -19.936935        0.3637
BFGS:   10 16:12:47      -19.949533        0.2940
BFGS:   11 16:12:47      -19.960755        0.2225
BFGS:   12 16:12:47      -19.966022        0.1234
BFGS:   13 16:12:47      -19.967777        0.1282
BFGS:   14 16:12:47      -19.969340        0.1353
BFGS:   15 16:12:47      -19.972305        0.1373
BFGS:   16 16:12:47      -19.975930        0.1201
BFGS:   17 16:12:47      -19.978706        0.1353
BFGS:   18 16:12:47      -19.980190        0.1070
BFGS:   19 16:12:47      -19.980817        0.0636
BFGS:   20 16:12:47      -19.981207        0.0337
BFGS:   21 16:12:47      -19.981426        0.0277
BFGS:   22 16:12:47      -19.981488        0.0223
BFGS:   23 16:12:47      -19.981515        0.0174
BFGS:   24 16:12:47      -19.981540        0.0104
BFGS:   25 16:12:47      -19.981554        0.0060
BFGS:   26 16:12:47      -19.981558        0.0058
BFGS:   27 16:12:47      -19.981560        0.0053
BFGS:   28 16:12:47      -19.981562        0.0042
BFGS:   29 16:12:47      -19.981564        0.0025
BFGS:   30 16:12:47      -19.981566        0.0017
BFGS:   31 16:12:47      -19.981566        0.0006
BFGS:   32 16:12:47      -19.981566        0.0005
BFGS:   33 16:12:47      -19.981566        0.0005
BFGS:   34 16:12:47      -19.981566        0.0003
BFGS:   35 16:12:47      -19.981566        0.0001
BFGS:   36 16:12:47      -19.981566        0.0000
BFGS:   37 16:12:47      -19.981566        0.0000
BFGS:   38 16:12:47      -19.981566        0.0000
BFGS:   39 16:12:47      -19.981566        0.0000
Minimization converged after 39 steps.
Maximum force component: 3.4688135488471737e-09 eV/Angstrom
Maximum stress component: 3.4168129648386e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[0.07408651 0.25       0.35182698]
 [0.92591349 0.75       0.64817302]
 [0.35260448 0.25       0.79479104]
 [0.64739552 0.75       0.20520896]]
cellpar =  Cell([[3.272148993861977, 4.518731230290809e-19, 0.11014298898405475], [4.918400615552022e-19, 3.7261801133479073, -4.165782406772774e-18], [1.4794163095200787, -4.398380193556421e-18, 4.709102937504529]])
forces =  [[ 2.39783279e-09 -3.01579412e-27  3.46881355e-09]
 [-2.39783279e-09  3.01579412e-27 -3.46881355e-09]
 [ 3.00098805e-09  1.04743025e-27 -5.39589253e-10]
 [-3.00098805e-09 -1.04743025e-27  5.39589253e-10]]
stress =  [ 3.41681296e-10  3.28631297e-10  5.16302830e-11 -2.00208370e-29
  7.09870432e-11  3.50584536e-30]
energy per atom =  -4.99539155165431
===============================================
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.