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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 14:21:22      -83.733820        16.163039
BFGS:    1 14:21:22      -86.719562        15.832596
BFGS:    2 14:21:22      -89.191029        15.250785
BFGS:    3 14:21:22      -91.457910        14.554464
BFGS:    4 14:21:23      -93.587395        13.713199
BFGS:    5 14:21:23      -95.606602        12.750565
BFGS:    6 14:21:23      -97.502329        11.623656
BFGS:    7 14:21:23      -99.244890        10.307361
BFGS:    8 14:21:24     -100.787786         8.662217
BFGS:    9 14:21:25     -102.088080         6.588935
BFGS:   10 14:21:26     -103.068190         3.967144
BFGS:   11 14:21:26     -103.597231         1.104274
BFGS:   12 14:21:27     -103.651702         0.826358
BFGS:   13 14:21:27     -103.658557         0.600107
BFGS:   14 14:21:28     -103.662085         0.547565
BFGS:   15 14:21:29     -103.664227         0.264210
BFGS:   16 14:21:29     -103.664919         0.060005
BFGS:   17 14:21:30     -103.664963         0.016295
BFGS:   18 14:21:30     -103.664974         0.005549
BFGS:   19 14:21:31     -103.664975         0.003078
BFGS:   20 14:21:31     -103.664975         0.001106
BFGS:   21 14:21:32     -103.664975         0.000558
BFGS:   22 14:21:32     -103.664975         0.000210
BFGS:   23 14:21:33     -103.664975         0.000090
BFGS:   24 14:21:34     -103.664975         0.000024
BFGS:   25 14:21:34     -103.664975         0.000004
BFGS:   26 14:21:34     -103.664975         0.000001
BFGS:   27 14:21:35     -103.664975         0.000000
BFGS:   28 14:21:35     -103.664975         0.000000
BFGS:   29 14:21:36     -103.664975         0.000000
BFGS:   30 14:21:37     -103.664975         0.000000
Minimization converged after 30 steps.
Maximum force component: 9.313116909603902e-09 eV/Angstrom
Maximum stress component: 4.0342125123196333e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[1.45853374e-04 0.00000000e+00 2.80000000e-02]
 [5.00145853e-01 5.00000000e-01 2.80000000e-02]
 [3.33479187e-01 0.00000000e+00 2.73359991e-01]
 [8.33479187e-01 5.00000000e-01 2.73359991e-01]
 [6.66812520e-01 0.00000000e+00 7.82640009e-01]
 [1.66812520e-01 5.00000000e-01 7.82640009e-01]]
cellpar =  Cell([[4.092371746084481, 9.809324945431106e-20, 0.0594076998189263], [8.243514778346627e-20, 2.3629808705081867, 2.8559606729725008e-18], [-0.05617104457919532, 4.631460984749677e-18, 3.869410810199005]])
forces =  [[-9.31311691e-09 -5.21361209e-28 -3.84250297e-10]
 [-9.31311691e-09 -5.21361209e-28 -3.84250297e-10]
 [ 4.32117732e-09  3.94485856e-27  3.27171779e-09]
 [ 4.32117732e-09  3.94485856e-27  3.27171779e-09]
 [ 4.99193258e-09 -3.42349771e-27 -2.88746776e-09]
 [ 4.99193258e-09 -3.42349771e-27 -2.88746776e-09]]
stress =  [ 2.07991290e-10  3.79138259e-10 -4.03421251e-10 -2.52131114e-30
  7.64283169e-11 -2.86847220e-30]
energy per atom =  -17.27749585318494
===============================================
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.