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 20:02:58      -17.069181         7.622432
BFGS:    1 20:02:58      -17.991968         7.076179
BFGS:    2 20:02:58      -18.892832         6.106603
BFGS:    3 20:02:58      -19.663698         5.695929
BFGS:    4 20:02:58      -20.208992         5.676367
BFGS:    5 20:02:58      -20.612607         5.574762
BFGS:    6 20:02:58      -20.935762         5.456350
BFGS:    7 20:02:58      -21.215398         5.241988
BFGS:    8 20:02:58      -21.467583         5.004736
BFGS:    9 20:02:58      -21.702019         4.697476
BFGS:   10 20:02:58      -21.921825         4.338785
BFGS:   11 20:02:58      -22.129439         3.954938
BFGS:   12 20:02:58      -22.326097         3.536112
BFGS:   13 20:02:58      -22.513790         3.234420
BFGS:   14 20:02:58      -22.695383         3.569161
BFGS:   15 20:02:58      -22.869946         3.864954
BFGS:   16 20:02:58      -23.039197         4.117028
BFGS:   17 20:02:58      -23.203685         4.317463
BFGS:   18 20:02:58      -23.363352         4.452078
BFGS:   19 20:02:58      -23.516632         4.510977
BFGS:   20 20:02:58      -23.661235         4.421368
BFGS:   21 20:02:58      -23.794258         3.994031
BFGS:   22 20:02:58      -23.920492         2.681554
BFGS:   23 20:02:58      -24.005167         1.232804
BFGS:   24 20:02:58      -24.025356         0.105111
BFGS:   25 20:02:58      -24.025534         0.004625
BFGS:   26 20:02:58      -24.025534         0.000055
BFGS:   27 20:02:58      -24.025534         0.000001
BFGS:   28 20:02:58      -24.025534         0.000000
BFGS:   29 20:02:58      -24.025534         0.000000
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 2.36288833e-52]]
cellpar =  Cell([[4.102138853408353, 3.14061430809663e-17, 1.3201942488028816e-36], [-2.0510694267041765, 3.5525564569028023, 5.6064296467521295e-36], [1.4761790648764396e-35, -6.034290038046185e-35, 2.8278576250710845]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.66502115e-11  1.66502115e-11 -3.17293172e-12  8.69079710e-34
  8.85464831e-35 -3.42061988e-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