[Wien] wien2k with conventional cell?

[Oleg Rubel]

Hello,

here is an example of structure file for GaAs. It has a zinc-blende 
structure with 2-atom primitive cell or 8-atom conventional cell. The 
key is to label atoms (Ga1, Ga2, etc.) in order to avoid their 
recognition as equivalent spices.

Please note that such a structure will have lower symmetry (in this case 
just translational symmetry), which will significantly decrease the 
computational performance. It is therefore not advised to do it without 
a special need.

Oleg

+++++++++++++++++++++++++++++++
GaAs
P   LATTICE,NONEQUIV.ATOMS:  8 1 P1 

MODE OF CALC=RELA unit=bohr 

  10.841631 10.841631 10.841631 90.000000 90.000000 90.000000 

ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
           MULT= 1          ISPLIT= 8
Ga1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
           MULT= 1          ISPLIT= 8
Ga2        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.50000000
           MULT= 1          ISPLIT= 8
Ga3        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.50000000 Z=0.50000000
           MULT= 1          ISPLIT= 8
Ga4        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25000000 Y=0.25000000 Z=0.25000000
           MULT= 1          ISPLIT= 8
As1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 33.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.75000000 Y=0.75000000 Z=0.25000000
           MULT= 1          ISPLIT= 8
As2        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 33.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.75000000 Y=0.25000000 Z=0.75000000
           MULT= 1          ISPLIT= 8
As3        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 33.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.25000000 Y=0.75000000 Z=0.75000000
           MULT= 1          ISPLIT= 8
As4        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 33.0 

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
    1      NUMBER OF SYMMETRY OPERATIONS
  1 0 0 0.00000000
  0 1 0 0.00000000
  0 0 1 0.00000000
        1

On 28/10/2013 4:06 PM, Gang Li wrote:
> Dear wien2k experts:
>
>     I am wondering if it is possible for wien2k to run with conventional
> cell instead of primitive cell?  If it is, could anyone figure out to me
> how this is realized in practice.
>
> thanks,
> Gang
>
>
>
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-- 
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/