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 13:16:53      -18.003028         8.554099
BFGS:    1 13:16:53      -19.018467         8.184272
BFGS:    2 13:16:53      -20.015286         7.463389
BFGS:    3 13:16:53      -20.965080         6.197768
BFGS:    4 13:16:53      -21.692698         5.545077
BFGS:    5 13:16:53      -22.179779         5.272160
BFGS:    6 13:16:53      -22.519673         4.904707
BFGS:    7 13:16:53      -22.776623         4.454994
BFGS:    8 13:16:53      -22.987610         3.988431
BFGS:    9 13:16:54      -23.169133         3.452841
BFGS:   10 13:16:54      -23.328892         2.875657
BFGS:   11 13:16:54      -23.470323         2.278715
BFGS:   12 13:16:54      -23.596830         2.416101
BFGS:   13 13:16:54      -23.711465         2.574243
BFGS:   14 13:16:54      -23.816019         2.596747
BFGS:   15 13:16:54      -23.911175         2.511061
BFGS:   16 13:16:54      -23.996780         2.356440
BFGS:   17 13:16:54      -24.073244         2.063536
BFGS:   18 13:16:54      -24.136977         1.637217
BFGS:   19 13:16:54      -24.181680         0.964302
BFGS:   20 13:16:54      -24.194564         0.296204
BFGS:   21 13:16:54      -24.195990         0.015068
BFGS:   22 13:16:54      -24.195994         0.000213
BFGS:   23 13:16:54      -24.195994         0.000001
BFGS:   24 13:16:54      -24.195994         0.000000
BFGS:   25 13:16:54      -24.195994         0.000000
Minimization converged after 25 steps.
Maximum force component: 5.803392554615971e-31 eV/Angstrom
Maximum stress component: 1.115339891303256e-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, -1.011559047411122e-17, -1.5656986133712626e-35], [-1.961779748058393, 3.397902196896807, -1.825289152320768e-35], [9.316811643534482e-36, -4.34042320114125e-36, 2.962031910220877]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.80339255e-31 -5.58431709e-31  1.97052476e-66]
 [-3.54651767e-31  1.67529513e-31  1.29328321e-67]]
stress =  [ 1.11533989e-10  1.11533989e-10 -7.91911248e-11  4.08224060e-34
 -4.46905491e-46 -2.15754405e-26]
energy per atom =  -8.065331391112826
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0