element(s):
['H', 'Zr']
AFLOW prototype label:
A2B_tI6_139_d_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5337', '1.2548603']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Zr']
representative atom coordinates =  [[0.   0.5  0.25]
 [0.   0.   0.  ]]
spacegroup =  139
cell =  [[3.5337, 0, 0], [0, 3.5337, 0], [0, 0, 4.4343]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:13:55     -117.087505         5.378331
BFGS:    1 16:13:55     -117.518870         2.454374
BFGS:    2 16:13:55     -117.651811         2.257653
BFGS:    3 16:13:55     -117.739656         2.625775
BFGS:    4 16:13:55     -117.851300         2.757294
BFGS:    5 16:13:56     -117.956910         2.739410
BFGS:    6 16:13:56     -118.053667         2.559972
BFGS:    7 16:13:56     -118.139423         2.281482
BFGS:    8 16:13:56     -118.211923         1.917502
BFGS:    9 16:13:56     -118.268954         1.472011
BFGS:   10 16:13:56     -118.308275         0.940690
BFGS:   11 16:13:56     -118.327353         0.301239
BFGS:   12 16:13:56     -118.328886         0.077988
BFGS:   13 16:13:56     -118.328985         0.017249
BFGS:   14 16:13:56     -118.328993         0.000607
BFGS:   15 16:13:56     -118.328993         0.000049
BFGS:   16 16:13:56     -118.328993         0.000001
BFGS:   17 16:13:56     -118.328993         0.000000
Minimization converged after 17 steps.
Maximum force component: 2.69466183128862e-30 eV/Angstrom
Maximum stress component: 6.401494872482363e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'Zr', 'Zr']
basis =  [[0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [5.70204172e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 6.28362920e-17 7.50000000e-01]
 [0.00000000e+00 6.28362920e-17 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[3.3605547996397145, 4.184408880248399e-36, 5.78049678404985e-33], [1.2260147274578261e-37, 3.3605547996397154, 1.5962480476775114e-17], [-7.932698289260573e-33, 1.9977391962986055e-17, 4.752542174393209]])
forces =  [[-1.65688144e-31 -1.65688144e-31  3.51477630e-31]
 [-1.34621617e-31  1.65688144e-31 -4.68636840e-31]
 [-8.28440719e-32  1.65688144e-31  2.69466183e-30]
 [-1.99667158e-31 -1.65688144e-31 -2.16744539e-30]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [6.40149487e-10 6.40149487e-10 2.77102776e-10 1.12501613e-25
 3.08704876e-33 1.25331827e-48]
energy per atom =  -19.721498774660684
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_tI6_139_d_a, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.