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_MaiselKoZhang_2017_VNiTi__MO_744610363128_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 16:12:46      -20.068284        1.0302
BFGS:    1 16:12:46      -20.106850        0.9330
BFGS:    2 16:12:46      -20.214491        0.5685
BFGS:    3 16:12:46      -20.279806        0.3571
BFGS:    4 16:12:46      -20.299809        0.3389
BFGS:    5 16:12:46      -20.306381        0.3143
BFGS:    6 16:12:46      -20.331240        0.2300
BFGS:    7 16:12:46      -20.334380        0.2528
BFGS:    8 16:12:46      -20.349062        0.2704
BFGS:    9 16:12:46      -20.356773        0.1891
BFGS:   10 16:12:46      -20.360542        0.0952
BFGS:   11 16:12:46      -20.361384        0.0735
BFGS:   12 16:12:46      -20.362015        0.0665
BFGS:   13 16:12:46      -20.362921        0.0858
BFGS:   14 16:12:46      -20.363760        0.0961
BFGS:   15 16:12:46      -20.364281        0.0928
BFGS:   16 16:12:46      -20.364644        0.0819
BFGS:   17 16:12:46      -20.365090        0.0633
BFGS:   18 16:12:46      -20.365668        0.0402
BFGS:   19 16:12:46      -20.366093        0.0290
BFGS:   20 16:12:46      -20.366233        0.0150
BFGS:   21 16:12:46      -20.366257        0.0123
BFGS:   22 16:12:46      -20.366266        0.0114
BFGS:   23 16:12:46      -20.366275        0.0082
BFGS:   24 16:12:46      -20.366280        0.0049
BFGS:   25 16:12:46      -20.366282        0.0034
BFGS:   26 16:12:46      -20.366283        0.0034
BFGS:   27 16:12:46      -20.366285        0.0031
BFGS:   28 16:12:46      -20.366286        0.0025
BFGS:   29 16:12:46      -20.366287        0.0015
BFGS:   30 16:12:46      -20.366287        0.0012
BFGS:   31 16:12:46      -20.366287        0.0009
BFGS:   32 16:12:46      -20.366287        0.0006
BFGS:   33 16:12:46      -20.366287        0.0002
BFGS:   34 16:12:46      -20.366287        0.0001
BFGS:   35 16:12:46      -20.366287        0.0000
BFGS:   36 16:12:46      -20.366287        0.0000
BFGS:   37 16:12:46      -20.366287        0.0000
BFGS:   38 16:12:46      -20.366287        0.0000
Minimization converged after 38 steps.
Maximum force component: 4.825325248880097e-09 eV/Angstrom
Maximum stress component: 2.4647101223489434e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ti', 'Ti']
basis =  [[0.07180201 0.25       0.35639598]
 [0.92819799 0.75       0.64360402]
 [0.3503253  0.25       0.79934939]
 [0.6496747  0.75       0.20065061]]
cellpar =  Cell([[3.147772308551403, -4.719534649912307e-21, 0.1014097679538325], [-1.74025506864405e-19, 3.7602724437205066, -7.010456289716185e-18], [1.4216216852732675, -7.87794776423728e-18, 4.777013684964049]])
forces =  [[-1.27113930e-09 -8.09873070e-27  4.82532525e-09]
 [ 1.27113930e-09  8.09871911e-27 -4.82532525e-09]
 [ 2.83827581e-10 -2.45467492e-28  1.56347163e-10]
 [-2.83827581e-10  2.45455905e-28 -1.56347163e-10]]
stress =  [ 1.56395422e-10  2.46471012e-10  8.88454263e-11  2.28096727e-30
 -3.01752146e-11 -8.12895974e-30]
energy per atom =  -5.09157183829728
===============================================
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.