element(s):
['Ca', 'O']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2956', '2.1117247', '0.39074146']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.         0.         0.39074146]]
spacegroup =  139
cell =  [[3.2956, 0, 0], [0, 3.2956, 0], [0, 0, 6.9594]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:45:49      -27.132212        8.9844
BFGS:    1 13:45:49      -29.408275        8.4346
BFGS:    2 13:45:49      -30.345470        6.1220
BFGS:    3 13:45:49      -30.653645        5.1431
BFGS:    4 13:45:49      -30.877461        5.2352
BFGS:    5 13:45:49      -31.101797        5.2929
BFGS:    6 13:45:50      -31.326067        5.3263
BFGS:    7 13:45:50      -31.549712        5.3349
BFGS:    8 13:45:50      -31.771628        5.3147
BFGS:    9 13:45:50      -31.990662        5.2525
BFGS:   10 13:45:50      -32.205186        5.1270
BFGS:   11 13:45:50      -32.412504        4.9194
BFGS:   12 13:45:50      -32.609020        4.6091
BFGS:   13 13:45:50      -32.790773        4.1916
BFGS:   14 13:45:50      -32.951888        3.6019
BFGS:   15 13:45:50      -33.084930        2.8105
BFGS:   16 13:45:50      -33.180783        1.7672
BFGS:   17 13:45:50      -33.227733        0.3948
BFGS:   18 13:45:50      -33.230283        0.0665
BFGS:   19 13:45:50      -33.230481        0.0438
BFGS:   20 13:45:50      -33.230609        0.0245
BFGS:   21 13:45:50      -33.230617        0.0059
BFGS:   22 13:45:50      -33.230618        0.0002
BFGS:   23 13:45:50      -33.230618        0.0000
BFGS:   24 13:45:50      -33.230618        0.0000
BFGS:   25 13:45:50      -33.230618        0.0000
Minimization converged after 25 steps.
Maximum force component: 5.067133178777588e-09 eV/Angstrom
Maximum stress component: 2.895985703522633e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [7.15632147e-34 0.00000000e+00 3.89759552e-01]
 [1.21180243e-33 0.00000000e+00 6.10240448e-01]
 [5.00000000e-01 5.00000000e-01 8.89759552e-01]
 [5.00000000e-01 5.00000000e-01 1.10240448e-01]]
cellpar =  Cell([[3.233001406649734, 1.0854899030519412e-35, -9.271734064493954e-32], [-5.7248756465291854e-36, 3.233001406649734, -8.930283154416481e-17], [6.530831821347683e-33, -1.8148203764566055e-16, 5.979548766887275]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-9.96245475e-33 -1.53789887e-25  5.06713318e-09]
 [-5.53429630e-42  1.53789887e-25 -5.06713318e-09]
 [-1.99249095e-32 -1.53789887e-25  5.06713318e-09]
 [-1.99249095e-32  1.53789847e-25 -5.06713318e-09]]
stress =  [-2.89598570e-11 -2.89598570e-11  7.91921574e-12  6.31813095e-27
  6.12172379e-44  1.25648707e-59]
energy per atom =  -5.538436253656655
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0