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 15:43:29       -7.225586         1.673943
BFGS:    1 15:43:29       -7.335737         1.458183
BFGS:    2 15:43:29       -7.482048         0.674296
BFGS:    3 15:43:29       -7.496203         0.390582
BFGS:    4 15:43:29       -7.502104         0.143292
BFGS:    5 15:43:29       -7.503000         0.123491
BFGS:    6 15:43:29       -7.506331         0.093592
BFGS:    7 15:43:29       -7.506455         0.072910
BFGS:    8 15:43:29       -7.506723         0.022759
BFGS:    9 15:43:29       -7.506747         0.007592
BFGS:   10 15:43:29       -7.506749         0.004301
BFGS:   11 15:43:29       -7.506750         0.003332
BFGS:   12 15:43:29       -7.506750         0.000813
BFGS:   13 15:43:29       -7.506750         0.000279
BFGS:   14 15:43:29       -7.506750         0.000024
BFGS:   15 15:43:29       -7.506750         0.000003
BFGS:   16 15:43:29       -7.506750         0.000000
BFGS:   17 15:43:29       -7.506750         0.000000
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 5.92449153e-36]
 [4.70429729e-02 2.63546730e-35 0.00000000e+00]
 [1.26719344e-01 2.44446576e-36 7.51587485e-37]
 [8.73280656e-01 1.90357764e-37 0.00000000e+00]]
cellpar =  Cell([[34.77995637540204, 0.0, 0.0], [0.0, 2.9350401672652247, 6.626550140910581e-37], [0.0, -1.2151113627470643e-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.