element(s):
['Ca']
AFLOW prototype label:
A_oF4_69_a
Parameter names:
['a', 'b/a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6138', '0.95457622', '0.98761979']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  69
cell =  [[5.3588, 0, 0], [0, 5.5443, 0], [0, 0, 5.6138]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:44:00       -3.129057         1.121739
BFGS:    1 09:44:00       -3.181776         1.130152
BFGS:    2 09:44:00       -3.347928         1.149692
BFGS:    3 09:44:00       -3.515288         1.158259
BFGS:    4 09:44:00       -3.681734         1.148993
BFGS:    5 09:44:00       -3.843845         1.115396
BFGS:    6 09:44:00       -3.997533         1.052292
BFGS:    7 09:44:00       -4.137563         0.950213
BFGS:    8 09:44:00       -4.257425         0.800168
BFGS:    9 09:44:00       -4.348641         0.585905
BFGS:   10 09:44:00       -4.401368         0.294272
BFGS:   11 09:44:00       -4.409757         0.183068
BFGS:   12 09:44:00       -4.410596         0.118741
BFGS:   13 09:44:00       -4.411049         0.103967
BFGS:   14 09:44:00       -4.415065         0.111590
BFGS:   15 09:44:00       -4.417241         0.077850
BFGS:   16 09:44:00       -4.417985         0.035338
BFGS:   17 09:44:00       -4.418077         0.016776
BFGS:   18 09:44:00       -4.418088         0.012449
BFGS:   19 09:44:00       -4.418094         0.010688
BFGS:   20 09:44:01       -4.418118         0.011133
BFGS:   21 09:44:01       -4.418143         0.010692
BFGS:   22 09:44:01       -4.418160         0.005315
BFGS:   23 09:44:01       -4.418164         0.001058
BFGS:   24 09:44:01       -4.418164         0.000135
BFGS:   25 09:44:01       -4.418164         0.000008
BFGS:   26 09:44:01       -4.418164         0.000001
BFGS:   27 09:44:01       -4.418164         0.000000
BFGS:   28 09:44:01       -4.418164         0.000000
Minimization converged after 28 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7634147667581373e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.76059808e-52 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.840916049941953, -1.7632629454334742e-36, 0.0], [-6.438568137302881e-36, 4.840916049988474, 0.0], [0.0, 0.0, 4.840916049904382]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 9.27911137e-13  2.76341477e-12 -5.54439613e-13  0.00000000e+00
  0.00000000e+00  1.31493827e-34]
energy per atom =  -1.1045410824804776
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oF4_69_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.