[Wien] Bi almost cubic

[delamora]

Dear Gerhard,

The optimized cell is;
---------------
R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.000000 90.000000120.000000
ATOM   1: X=0.23592070 Y=0.23592070 Z=0.23592070
ATOM   1:X= 0.76407930 Y=0.76407930 Z=0.76407930
Bi         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.000
----------------
with two atoms in the cell
XYZ = A and 1-A
A=0.23592070 and 1-A=0.76407930

When A is changed to 0.25;
----------------
R   LATTICE,NONEQUIV.ATOMS:  1 166_R-3m
MODE OF CALC=RELA unit=ang
  8.591340  8.591340 22.415740 90.000000 90.000000120.000000
ATOM   1: X=0.25000000 Y=0.25000000 Z=0.25000000
ATOM   1:X= 0.75000000 Y=0.75000000 Z=0.75000000
Bi         NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 83.000
-------------------
sgroup gives this warning;

warning: !!! Unit cell has been reduced.
sgroup found: 166 (R -3 m)

and the cell is reduced to;
--------------------
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
---------------------
which is "semicubic" with an angle;

Angle is 87.539 deg
and only one Bi atom in the cell, now in the corners

And in this reduced Bi structure the "gap" at Ef in DOS disappears.

What I see is that with A=0.249 (0.25-0.001) and A=0.2499 (0.25-0.0001)
the DOS have a "gap" and they are quite symilar, but with the addition of the 0.0001 (A=0.25) the cel is reduced and the "gap" disappears.

I hope that this answers your questions and becomes clear what I am trying to show.
Saludos

Pablo
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