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 13:31:05      -83.733820       16.1630
BFGS:    1 13:31:05      -86.719562       15.8326
BFGS:    2 13:31:05      -89.191029       15.2508
BFGS:    3 13:31:05      -91.457910       14.5545
BFGS:    4 13:31:05      -93.587395       13.7132
BFGS:    5 13:31:05      -95.606602       12.7506
BFGS:    6 13:31:05      -97.502329       11.6237
BFGS:    7 13:31:05      -99.244890       10.3074
BFGS:    8 13:31:05     -100.787786        8.6622
BFGS:    9 13:31:05     -102.088080        6.5889
BFGS:   10 13:31:05     -103.068190        3.9671
BFGS:   11 13:31:05     -103.597231        1.1043
BFGS:   12 13:31:06     -103.651702        0.8264
BFGS:   13 13:31:06     -103.658557        0.6001
BFGS:   14 13:31:06     -103.662085        0.5476
BFGS:   15 13:31:06     -103.664227        0.2642
BFGS:   16 13:31:06     -103.664919        0.0600
BFGS:   17 13:31:06     -103.664963        0.0163
BFGS:   18 13:31:06     -103.664974        0.0055
BFGS:   19 13:31:06     -103.664975        0.0031
BFGS:   20 13:31:06     -103.664975        0.0011
BFGS:   21 13:31:06     -103.664975        0.0006
BFGS:   22 13:31:06     -103.664975        0.0002
BFGS:   23 13:31:06     -103.664975        0.0001
BFGS:   24 13:31:06     -103.664975        0.0000
BFGS:   25 13:31:06     -103.664975        0.0000
BFGS:   26 13:31:06     -103.664975        0.0000
BFGS:   27 13:31:06     -103.664975        0.0000
BFGS:   28 13:31:06     -103.664975        0.0000
BFGS:   29 13:31:06     -103.664975        0.0000
BFGS:   30 13:31:07     -103.664975        0.0000
Minimization converged after 30 steps.
Maximum force component: 9.313124810835648e-09 eV/Angstrom
Maximum stress component: 4.0340805011117784e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[1.45853374e-04 2.60813615e-33 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, 1.7868462386661563e-18, 0.059407699818927545], [1.051537256784927e-18, 2.3629808705081867, -4.051358166444845e-18], [-0.05617104457919653, -6.674264314577952e-18, 3.8694108101990055]])
forces =  [[-9.31312481e-09 -3.63845838e-27 -3.84248838e-10]
 [-9.31312481e-09 -3.63845838e-27 -3.84248838e-10]
 [ 4.32119359e-09 -3.62655647e-27  3.27154256e-09]
 [ 4.32119359e-09 -3.62655647e-27  3.27154256e-09]
 [ 4.99192506e-09  7.26501176e-27 -2.88729359e-09]
 [ 4.99192506e-09  7.26501176e-27 -2.88729359e-09]]
stress =  [ 2.07996611e-10  3.79142165e-10 -4.03408050e-10 -1.07337200e-25
  7.64280588e-11  6.23143676e-27]
energy per atom =  -17.27749585318493
===============================================
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.