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 19:02:13     -117.087505        5.3783
BFGS:    1 19:02:13     -117.518870        2.4544
BFGS:    2 19:02:14     -117.651811        2.2577
BFGS:    3 19:02:14     -117.739656        2.6258
BFGS:    4 19:02:15     -117.851300        2.7573
BFGS:    5 19:02:15     -117.956910        2.7394
BFGS:    6 19:02:16     -118.053667        2.5600
BFGS:    7 19:02:17     -118.139423        2.2815
BFGS:    8 19:02:17     -118.211923        1.9175
BFGS:    9 19:02:17     -118.268954        1.4720
BFGS:   10 19:02:18     -118.308275        0.9407
BFGS:   11 19:02:18     -118.327353        0.3012
BFGS:   12 19:02:18     -118.328886        0.0780
BFGS:   13 19:02:18     -118.328985        0.0172
BFGS:   14 19:02:19     -118.328993        0.0006
BFGS:   15 19:02:19     -118.328993        0.0000
BFGS:   16 19:02:19     -118.328993        0.0000
BFGS:   17 19:02:19     -118.328993        0.0000
Minimization converged after 17 steps.
Maximum force component: 9.519185817052193e-31 eV/Angstrom
Maximum stress component: 6.401511284871375e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'Zr', 'Zr']
basis =  [[1.34411507e-49 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [1.07761928e-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([[3.360554799639715, -1.593262493762322e-36, -5.077937309929331e-33], [-5.843047489471159e-36, 3.360554799639715, -9.466037773592899e-18], [9.696069217091654e-33, -1.2483564709360378e-17, 4.75254217439321]])
forces =  [[-4.78197163e-64  8.28440719e-32 -2.34318420e-31]
 [-2.38882518e-64 -8.28440719e-32 -1.17159210e-31]
 [ 2.91457663e-64 -8.28440719e-32  1.42787787e-31]
 [ 1.29443862e-32  8.28440719e-32  9.51918582e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 6.40151128e-10  6.40151128e-10  2.77104380e-10  3.20167007e-27
 -2.46963901e-32 -6.61941168e-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.