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 16:17:46      -27.132212         8.984449
BFGS:    1 16:17:46      -29.408275         8.434627
BFGS:    2 16:17:46      -30.345470         6.122013
BFGS:    3 16:17:46      -30.653645         5.143113
BFGS:    4 16:17:46      -30.877461         5.235189
BFGS:    5 16:17:46      -31.101797         5.292900
BFGS:    6 16:17:46      -31.326067         5.326332
BFGS:    7 16:17:46      -31.549712         5.334933
BFGS:    8 16:17:46      -31.771628         5.314696
BFGS:    9 16:17:46      -31.990662         5.252525
BFGS:   10 16:17:46      -32.205186         5.126994
BFGS:   11 16:17:46      -32.412504         4.919431
BFGS:   12 16:17:46      -32.609020         4.609109
BFGS:   13 16:17:46      -32.790773         4.191633
BFGS:   14 16:17:46      -32.951888         3.601913
BFGS:   15 16:17:46      -33.084930         2.810515
BFGS:   16 16:17:46      -33.180783         1.767250
BFGS:   17 16:17:46      -33.227733         0.394803
BFGS:   18 16:17:46      -33.230283         0.066456
BFGS:   19 16:17:46      -33.230481         0.043808
BFGS:   20 16:17:46      -33.230609         0.024457
BFGS:   21 16:17:46      -33.230617         0.005917
BFGS:   22 16:17:46      -33.230618         0.000219
BFGS:   23 16:17:46      -33.230618         0.000008
BFGS:   24 16:17:47      -33.230618         0.000000
BFGS:   25 16:17:47      -33.230618         0.000000
Minimization converged after 25 steps.
Maximum force component: 5.066871397417649e-09 eV/Angstrom
Maximum stress component: 2.896021497097949e-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]
 [2.54696969e-35 3.81254138e-33 3.89759552e-01]
 [0.00000000e+00 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, 1.484076259324998e-34, -4.7226165969707254e-32], [7.011384025467075e-35, 3.233001406649734, 4.0316871266752704e-17], [9.662593442491484e-35, 8.051418461132495e-17, 5.979548766887272]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-7.96996380e-32  6.82250111e-26  5.06687140e-09]
 [-8.18776136e-44 -6.82249314e-26 -5.06687140e-09]
 [-7.96996380e-32  6.82249712e-26  5.06687140e-09]
 [-8.18776136e-44 -6.82249712e-26 -5.06687140e-09]]
stress =  [-2.89602150e-11 -2.89602150e-11  7.90526779e-12  3.38460546e-29
 -2.34495358e-34 -1.04136858e-49]
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