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 16:17:48      -18.003028         8.554099
BFGS:    1 16:17:48      -19.018467         8.184272
BFGS:    2 16:17:48      -20.015286         7.463389
BFGS:    3 16:17:49      -20.965080         6.197768
BFGS:    4 16:17:49      -21.692698         5.545077
BFGS:    5 16:17:49      -22.179779         5.272160
BFGS:    6 16:17:49      -22.519673         4.904707
BFGS:    7 16:17:49      -22.776623         4.454994
BFGS:    8 16:17:49      -22.987610         3.988431
BFGS:    9 16:17:50      -23.169133         3.452841
BFGS:   10 16:17:50      -23.328892         2.875657
BFGS:   11 16:17:50      -23.470323         2.278715
BFGS:   12 16:17:50      -23.596830         2.416101
BFGS:   13 16:17:50      -23.711465         2.574243
BFGS:   14 16:17:51      -23.816019         2.596747
BFGS:   15 16:17:51      -23.911175         2.511061
BFGS:   16 16:17:51      -23.996780         2.356440
BFGS:   17 16:17:51      -24.073244         2.063536
BFGS:   18 16:17:52      -24.136977         1.637217
BFGS:   19 16:17:52      -24.181680         0.964302
BFGS:   20 16:17:52      -24.194564         0.296204
BFGS:   21 16:17:52      -24.195990         0.015068
BFGS:   22 16:17:53      -24.195994         0.000213
BFGS:   23 16:17:53      -24.195994         0.000001
BFGS:   24 16:17:53      -24.195994         0.000000
BFGS:   25 16:17:53      -24.195994         0.000000
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