element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_hP3_191_a_d
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:
['4.0814', '1.0486843']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]]
spacegroup =  191
cell =  [[4.0814, 0, 0], [-2.0407, 3.5345960830058, 0], [0, 0, 4.2801]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:25:19      -18.003028        8.5541
BFGS:    1 13:25:19      -19.018467        8.1843
BFGS:    2 13:25:19      -20.015286        7.4634
BFGS:    3 13:25:19      -20.965080        6.1978
BFGS:    4 13:25:19      -21.692698        5.5451
BFGS:    5 13:25:19      -22.179779        5.2722
BFGS:    6 13:25:19      -22.519673        4.9047
BFGS:    7 13:25:19      -22.776623        4.4550
BFGS:    8 13:25:19      -22.987610        3.9884
BFGS:    9 13:25:19      -23.169133        3.4528
BFGS:   10 13:25:19      -23.328892        2.8757
BFGS:   11 13:25:20      -23.470323        2.2787
BFGS:   12 13:25:20      -23.596830        2.4161
BFGS:   13 13:25:20      -23.711465        2.5742
BFGS:   14 13:25:20      -23.816019        2.5967
BFGS:   15 13:25:20      -23.911175        2.5111
BFGS:   16 13:25:20      -23.996780        2.3564
BFGS:   17 13:25:20      -24.073244        2.0635
BFGS:   18 13:25:20      -24.136977        1.6372
BFGS:   19 13:25:20      -24.181680        0.9643
BFGS:   20 13:25:20      -24.194564        0.2962
BFGS:   21 13:25:20      -24.195990        0.0151
BFGS:   22 13:25:20      -24.195994        0.0002
BFGS:   23 13:25:20      -24.195994        0.0000
BFGS:   24 13:25:20      -24.195994        0.0000
BFGS:   25 13:25:20      -24.195994        0.0000
Minimization converged after 25 steps.
Maximum force component: 5.158571159658641e-31 eV/Angstrom
Maximum stress component: 1.1153484099774516e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.5       ]]
cellpar =  Cell([[3.923559496116786, 2.988248476928507e-17, 1.3234652669442315e-37], [-1.961779748058393, 3.397902196896808, -1.6638474466174308e-35], [-2.853595605538715e-35, 2.0054062848443843e-35, 2.962031910220876]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 2.57928558e-31  4.46745367e-31 -2.17017317e-66]
 [-5.15857116e-31 -4.46745367e-31  2.16147292e-66]]
stress =  [ 1.11534841e-10  1.11534841e-10 -7.91916421e-11  1.79618586e-32
  2.82825925e-33 -3.44221860e-26]
energy per atom =  -8.06533139111283
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0