[Wien] Question about Bismuth structure file generated by wien2k

[Bo Qiu]

Dear Wien2k users and developers,

Recently I'm trying to calculate Bismuth, using the data got from American
Mineralogist Crystal Structure database, however, I'm not sure about the
structrue generated by wien2k, and what's more, based on that structure
generated, calculation failed even at the initialization step. Could you
please help me with that? Thanks a lot!!!

Below is the data from American Mineralogist Crystal Structure database
===============================================
Bismuth

Schiferl D, Barrett CS
Journal of Applied Crystallography 2 (1969) 30-36
The crystal structure of arsenic at 4.2, 78 and 299 K
Sample: T = 4.2 K

4.5330 4.5330 11.797 90 90 120 R3m
atom x y      z
Bi   0 0 .23407
==============================================

Then based on this data, I start a session with 1 inequivalent atom, space
group R3m,
lattice parameters:
a=b=4.5330 A, c=11.797 A, alpha=belta=90 degree, gamma=120 degree.
Atom 1: Bi    , Z=83, RMT=0.99
x=0, y=0, z=0.23407.

However after I saved the structure, I got this structrue file:

==================================================
bi
R   LATTICE,NONEQUIV.ATOMS:  1160_R3m
MODE OF CALC=RELA unit=ang
  8.566510  8.566510 22.293108 90.000000 90.000000120.000000
ATOM  -1: X=0.99999999 Y=0.00000000 Z=0.23407000
          MULT= 3          ISPLIT= 8
ATOM  -1:X= 0.00000000 Y=0.23407000 Z=0.99999999
ATOM  -1:X= 0.23407000 Y=0.99999999 Z=0.00000000
Bi         NPT=  781  R0=0.00000500 RMT=    1.1000   Z: 83.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
......

==================================================
I'm not quite sure, but I think the coordinates for atom 1,2,3 might be:
(0,0,0.23407), (2/3,1/3,1/3+0.23407),(1/3,2/3,2/3+0.23407) due to space
group symmetry which is different from that one in the structure file. So
why is the difference? Thanks a lot!

Though I don't understand the structure file, I still proceeded to
initialization. At the first step it seemed to be ok, however, when it
reached "x lstart", there is warning about core electron leakage. So I go
back to increase RMT, however, after that, NN error showed up during
initialization... then I tried to keep RMT but to reduce separation energy,
it failed when this energy is set to be less than -10 Ry...

That's the problem I met. Could you please help me with that? Thanks a lot!

The system I'm using is
Ifort, mkl 9.0, bash shell, wien2k_07

-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/
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