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_KoShimLee_2011_NiH__MO_091278480940_002
==== 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 20:52:51      -21.582989         1.672332
BFGS:    1 20:52:51      -21.726624         1.581098
BFGS:    2 20:52:51      -21.981428         1.310539
BFGS:    3 20:52:51      -22.168821         0.958613
BFGS:    4 20:52:51      -22.285379         0.558152
BFGS:    5 20:52:51      -22.335935         0.372284
BFGS:    6 20:52:51      -22.344387         0.261481
BFGS:    7 20:52:51      -22.352443         0.161411
BFGS:    8 20:52:51      -22.355311         0.139291
BFGS:    9 20:52:51      -22.356604         0.122489
BFGS:   10 20:52:51      -22.358024         0.097123
BFGS:   11 20:52:51      -22.360270         0.112711
BFGS:   12 20:52:51      -22.362108         0.079349
BFGS:   13 20:52:51      -22.362868         0.077312
BFGS:   14 20:52:51      -22.363107         0.077588
BFGS:   15 20:52:51      -22.363352         0.072183
BFGS:   16 20:52:51      -22.363806         0.055871
BFGS:   17 20:52:51      -22.364349         0.042744
BFGS:   18 20:52:51      -22.364705         0.026615
BFGS:   19 20:52:51      -22.364815         0.026002
BFGS:   20 20:52:51      -22.364859         0.023816
BFGS:   21 20:52:51      -22.364918         0.020609
BFGS:   22 20:52:51      -22.364992         0.017131
BFGS:   23 20:52:51      -22.365052         0.015111
BFGS:   24 20:52:51      -22.365085         0.014662
BFGS:   25 20:52:51      -22.365109         0.014080
BFGS:   26 20:52:51      -22.365145         0.012669
BFGS:   27 20:52:51      -22.365190         0.012860
BFGS:   28 20:52:51      -22.365222         0.007706
BFGS:   29 20:52:51      -22.365233         0.006729
BFGS:   30 20:52:51      -22.365235         0.006307
BFGS:   31 20:52:51      -22.365239         0.005817
BFGS:   32 20:52:51      -22.365245         0.004953
BFGS:   33 20:52:51      -22.365256         0.005243
BFGS:   34 20:52:51      -22.365265         0.004174
BFGS:   35 20:52:51      -22.365268         0.003899
BFGS:   36 20:52:51      -22.365270         0.003098
BFGS:   37 20:52:51      -22.365271         0.002761
BFGS:   38 20:52:51      -22.365272         0.002268
BFGS:   39 20:52:51      -22.365273         0.001213
BFGS:   40 20:52:51      -22.365274         0.000312
BFGS:   41 20:52:51      -22.365274         0.000056
BFGS:   42 20:52:51      -22.365274         0.000004
BFGS:   43 20:52:51      -22.365274         0.000000
BFGS:   44 20:52:51      -22.365274         0.000000
Minimization converged after 44 steps.
Maximum force component: 9.211088250902426e-09 eV/Angstrom
Maximum stress component: 4.836750781596121e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[1.45853258e-04 3.00526499e-34 2.79999999e-02]
 [5.00145853e-01 5.00000000e-01 2.79999999e-02]
 [3.33479187e-01 2.25394874e-34 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([[4.4394951674951075, 1.0965865897834321e-20, 0.06373092698749738], [1.963203833320783e-20, 2.563407819769441, 3.097236485343036e-18], [-0.06053374268544646, 4.977209163967345e-18, 4.216779229838126]])
forces =  [[ 2.68025762e-09  6.48437990e-27  5.52751424e-09]
 [ 2.68025762e-09  6.48437990e-27  5.52751424e-09]
 [-1.62674103e-09  4.37062433e-27  3.68357397e-09]
 [-1.62674103e-09  4.37062433e-27  3.68357397e-09]
 [-1.05351649e-09 -1.08550043e-26 -9.21108825e-09]
 [-1.05351649e-09 -1.08550043e-26 -9.21108825e-09]]
stress =  [-1.52315430e-10 -4.83675078e-10  2.33768677e-10  6.93030707e-31
 -9.34900058e-11 -6.26055611e-32]
energy per atom =  -3.7275456162677636
===============================================
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.