[Wien] Fw:

[Torsten Andersen]

Try simply running "instgen_lapw" after editing your struct file... it 
should work, as far as I can see. Basically, every time you change the 
struct file, you should run "instgen_lapw" before "init_lapw"...

Best regards,
Torsten Andersen.

genghua wrote:
>>Dear Sir,
>>
>>I am trying to calculate optical properties in B-doped TiO2 with 1.0 Oxygen atoms replaced by B. There is a problem when I do this according to as follow:
> 
>  Number of cells in x direction: 
> 2
>  Number of cells in y direction: 
> 2
>  Number of cells in z direction: 
> 2
> 
>  Current structure has lattice type Boron   
>  Enter your target lattice type: (P,B,F)
> p
>  Target lattice type will be P   
> 
>  Add vacuum in x-direction for surface-slab [bohr]:
> 0
>  Add vacuum in y-direction for surface-slab [bohr]:
> 0
>  Add vacuum in z-direction for surface slab [bohr]:
> 0
>  then change one oxygen atom into Boron atom. When I carry out 'x lstart'command, there are some errors as follows:
>    error: dopanatase.inst not consistent with Z
> edit dopanatase.inst and rerun lstart afterwards or change Z in StructGen!
> 
>>I don't know what the reason is. Could you please give some helpful suggestions? Thank you very much in advance!
>>
>>
>>
>>¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡genghua
>>¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡hgeng at iccas.ac.cn
>>¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2004-02-05
> 
> 
> 
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/