element(s):
['Ca', 'Si']
AFLOW prototype label:
AB_oP4_47_i_i
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['35.8865', '0.080484305', '0.081601717', '0.95381436', '0.12850626']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.95381436 0.         0.        ]
 [0.12850626 0.         0.        ]]
spacegroup =  47
cell =  [[35.8865, 0, 0], [0, 2.8883, 0], [0, 0, 2.9284]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:24:49       -7.225586        1.6739
BFGS:    1 16:24:49       -7.335737        1.4582
BFGS:    2 16:24:49       -7.482048        0.6743
BFGS:    3 16:24:49       -7.496203        0.3906
BFGS:    4 16:24:49       -7.502104        0.1433
BFGS:    5 16:24:49       -7.503000        0.1235
BFGS:    6 16:24:49       -7.506331        0.0936
BFGS:    7 16:24:49       -7.506455        0.0729
BFGS:    8 16:24:49       -7.506723        0.0228
BFGS:    9 16:24:49       -7.506747        0.0076
BFGS:   10 16:24:49       -7.506749        0.0043
BFGS:   11 16:24:49       -7.506750        0.0033
BFGS:   12 16:24:49       -7.506750        0.0008
BFGS:   13 16:24:49       -7.506750        0.0003
BFGS:   14 16:24:49       -7.506750        0.0000
BFGS:   15 16:24:49       -7.506750        0.0000
BFGS:   16 16:24:49       -7.506750        0.0000
BFGS:   17 16:24:49       -7.506750        0.0000
Minimization converged after 17 steps.
Maximum force component: 8.028277965517343e-10 eV/Angstrom
Maximum stress component: 1.6807710751254487e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Si', 'Si']
basis =  [[9.52957027e-01 4.82422824e-35 0.00000000e+00]
 [4.70429729e-02 2.29691575e-35 7.94049950e-36]
 [1.26719344e-01 0.00000000e+00 0.00000000e+00]
 [8.73280656e-01 0.00000000e+00 1.01021351e-36]]
cellpar =  Cell([[34.77995637540204, 0.0, 0.0], [0.0, 2.9350401672652247, 6.328291732823116e-37], [0.0, 1.246091402476047e-36, 2.9350401672845483]])
forces =  [[-6.23675442e-10  0.00000000e+00  0.00000000e+00]
 [ 6.23675442e-10  0.00000000e+00  0.00000000e+00]
 [-8.02827797e-10  0.00000000e+00  0.00000000e+00]
 [ 8.02827797e-10  0.00000000e+00  0.00000000e+00]]
stress =  [ 1.68077108e-11 -1.12680625e-11 -6.27143713e-12 -2.79461767e-36
  0.00000000e+00  0.00000000e+00]
energy per atom =  -1.8766874921797738
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP4_47_i_i, while relaxed is AB_tP4_123_g_g. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.