[Wien] wien2k with conventional cell?

[Gang Li]

Dear Oleg

   Thank you so much. This is exactly what I want to know. Once a time, I thought to have wien2k to skip the symmetry analysis, however, I encountered some other problem originated from doing so. Your suggestion is much better.

thanks,
Gang  

On 28 Oct 2013, at 22:22, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> 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/
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