element(s):
['H', 'Ni']
AFLOW prototype label:
AB2_mC6_8_a_2a
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5055', '0.576451', '0.93945178', '91.6647', '0.99732524', '0.028552073', '0.66672245', '0.68680766', '0.33551475', '0.20064027']
model name:
MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Ni', 'Ni']
representative atom coordinates =  [[0.00267476 0.         0.97144793]
 [0.33327755 0.         0.31319234]
 [0.66448525 0.         0.79935973]]
spacegroup =  8
cell =  [[4.5055, 0, 0], [0, 2.5972, 0], [-0.12296166379751, 0, 4.2309135797409]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:27:24      -21.582989         1.672332
BFGS:    1 15:27:24      -21.726624         1.581098
BFGS:    2 15:27:24      -21.981428         1.310539
BFGS:    3 15:27:24      -22.168821         0.958613
BFGS:    4 15:27:24      -22.285379         0.558152
BFGS:    5 15:27:24      -22.335935         0.372284
BFGS:    6 15:27:24      -22.344387         0.261481
BFGS:    7 15:27:24      -22.352443         0.161411
BFGS:    8 15:27:24      -22.355311         0.139291
BFGS:    9 15:27:24      -22.356604         0.122489
BFGS:   10 15:27:24      -22.358024         0.097123
BFGS:   11 15:27:24      -22.360270         0.112711
BFGS:   12 15:27:24      -22.362108         0.079348
BFGS:   13 15:27:24      -22.362868         0.077312
BFGS:   14 15:27:24      -22.363107         0.077588
BFGS:   15 15:27:24      -22.363352         0.072183
BFGS:   16 15:27:24      -22.363806         0.055871
BFGS:   17 15:27:24      -22.364349         0.042744
BFGS:   18 15:27:24      -22.364705         0.026615
BFGS:   19 15:27:24      -22.364815         0.026002
BFGS:   20 15:27:25      -22.364859         0.023816
BFGS:   21 15:27:25      -22.364918         0.020609
BFGS:   22 15:27:25      -22.364992         0.017131
BFGS:   23 15:27:25      -22.365052         0.015111
BFGS:   24 15:27:25      -22.365085         0.014662
BFGS:   25 15:27:25      -22.365109         0.014080
BFGS:   26 15:27:25      -22.365145         0.012668
BFGS:   27 15:27:25      -22.365190         0.012860
BFGS:   28 15:27:25      -22.365222         0.007706
BFGS:   29 15:27:25      -22.365233         0.006729
BFGS:   30 15:27:25      -22.365235         0.006307
BFGS:   31 15:27:25      -22.365239         0.005817
BFGS:   32 15:27:25      -22.365245         0.004953
BFGS:   33 15:27:25      -22.365256         0.005243
BFGS:   34 15:27:25      -22.365265         0.004174
BFGS:   35 15:27:25      -22.365268         0.003899
BFGS:   36 15:27:25      -22.365270         0.003098
BFGS:   37 15:27:25      -22.365271         0.002761
BFGS:   38 15:27:25      -22.365272         0.002268
BFGS:   39 15:27:25      -22.365273         0.001213
BFGS:   40 15:27:25      -22.365274         0.000312
BFGS:   41 15:27:25      -22.365274         0.000056
BFGS:   42 15:27:25      -22.365274         0.000004
BFGS:   43 15:27:25      -22.365274         0.000000
BFGS:   44 15:27:25      -22.365274         0.000000
Minimization converged after 44 steps.
Maximum force component: 9.224101462638541e-09 eV/Angstrom
Maximum stress component: 4.840275190685441e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[1.45853259e-04 0.00000000e+00 2.79999999e-02]
 [5.00145853e-01 5.00000000e-01 2.79999999e-02]
 [3.33479187e-01 0.00000000e+00 2.95452623e-01]
 [8.33479187e-01 5.00000000e-01 2.95452623e-01]
 [6.66812520e-01 0.00000000e+00 7.60547377e-01]
 [1.66812520e-01 5.00000000e-01 7.60547377e-01]]
cellpar =  Cell([[4.439495191927755, -5.111447416747115e-20, 0.06373092885668488], [-2.7200622879452333e-20, 2.563407833888769, 1.958513221883419e-19], [-0.06053374276648746, 3.110738095613821e-19, 4.216779135202342]])
forces =  [[ 2.67540206e-09  3.73113787e-28  5.52715609e-09]
 [ 2.67540206e-09  3.73113787e-28  5.52715609e-09]
 [-1.62554350e-09  2.92491403e-28  3.69694550e-09]
 [-1.62554350e-09  2.92491403e-28  3.69694550e-09]
 [-1.04985847e-09 -6.65605182e-28 -9.22410146e-09]
 [-1.04985847e-09 -6.65605182e-28 -9.22410146e-09]]
stress =  [-1.51930167e-10 -4.84027519e-10  2.34964970e-10 -9.55787969e-31
 -9.30836007e-11  9.21100478e-32]
energy per atom =  -3.7275456161727067
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_mC6_8_a_2a, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.