element(s):
['Al', 'Ca', 'Si']
AFLOW prototype label:
ABC_hP3_187_a_d_e
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:
['4.2061', '1.0414636']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Ca', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.        ]]
spacegroup =  187
cell =  [[4.2061, 0, 0], [-2.10305, 3.6425894508577, 0], [0, 0, 4.3805]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 11:15:42      -17.069181        7.6224
BFGS:    1 11:15:42      -17.991968        7.0762
BFGS:    2 11:15:42      -18.892832        6.1066
BFGS:    3 11:15:42      -19.663698        5.6959
BFGS:    4 11:15:42      -20.208992        5.6764
BFGS:    5 11:15:42      -20.612607        5.5748
BFGS:    6 11:15:42      -20.935762        5.4564
BFGS:    7 11:15:42      -21.215398        5.2420
BFGS:    8 11:15:42      -21.467583        5.0047
BFGS:    9 11:15:42      -21.702019        4.6975
BFGS:   10 11:15:42      -21.921825        4.3388
BFGS:   11 11:15:42      -22.129439        3.9549
BFGS:   12 11:15:42      -22.326097        3.5361
BFGS:   13 11:15:42      -22.513790        3.2344
BFGS:   14 11:15:42      -22.695383        3.5692
BFGS:   15 11:15:42      -22.869946        3.8650
BFGS:   16 11:15:42      -23.039197        4.1170
BFGS:   17 11:15:42      -23.203685        4.3175
BFGS:   18 11:15:42      -23.363352        4.4521
BFGS:   19 11:15:42      -23.516632        4.5110
BFGS:   20 11:15:42      -23.661235        4.4214
BFGS:   21 11:15:42      -23.794258        3.9940
BFGS:   22 11:15:42      -23.920492        2.6816
BFGS:   23 11:15:42      -24.005167        1.2328
BFGS:   24 11:15:42      -24.025356        0.1051
BFGS:   25 11:15:42      -24.025534        0.0046
BFGS:   26 11:15:42      -24.025534        0.0001
BFGS:   27 11:15:42      -24.025534        0.0000
BFGS:   28 11:15:43      -24.025534        0.0000
BFGS:   29 11:15:43      -24.025534        0.0000
Minimization converged after 29 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.665021153330745e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Ca', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.33333333e-01 6.66666667e-01 5.00000000e-01]
 [6.66666667e-01 3.33333333e-01 4.43041561e-52]]
cellpar =  Cell([[4.102138853408353, 2.6139469953620905e-17, -1.0583417516422136e-36], [-2.0510694267041765, 3.5525564569028023, 9.067665244462218e-38], [3.2126372788224355e-35, -6.465955465485132e-35, 2.8278576250710845]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.66502115e-11  1.66502115e-11 -3.17293172e-12  9.20202046e-34
  1.77092966e-34 -3.68412739e-27]
energy per atom =  -8.008511329514471
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0