[Wien] Bi almost cubic

[delamora]

Dear Gerhard,
Thank for your comments.
I just want to comment that I used your cell parameters but I applied the "sgroup" and I got an hexagonal cell;
--------------------
R   LATTICE,NONEQUIV.ATOMS:  2 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
Bi1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
Bi2        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0
--------------------
And I got the DOS with the "gap"

After that
Bi1 => Bi
Bi2 => Bi
and I got the small cell;
--------------------
R   LATTICE,NONEQUIV.ATOMS:  1 166 R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 11.207870 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
Bi1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.0
--------------------
And I got the DOS without a "gap"

Dear Peter Blaha,
Thank you for your comments, I did the bands with the HCP and I found that
For the reduced cell the bands do not overlap in the Ef region (-6eV,  +8eV)
For the large cell the bands overlap and they try to avoid the crossing near Ef (-1Ev, +1eV), which could lead to the "gap"

Saludos

Pablo
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