[Wien] Two questions

[Torsten Andersen]

mkhsabra at aec.org.sy wrote:
> 
>  Dear All wien users;
> 
>  1- I wish you all  a very happy new year.
> 
>  2- I am trying to build a supercell (2x2x2) of InP. I have got 64 atoms in 
> the *.struct file. But also I have got error:
>  testerror: parallel lapw2 error. 
>  How can I solve it. where the Gmax 9 ant no. k points is 27.

Well, what is at the end of the dayfile? And in the other error files 
from lapw2?

It could mean that communication is too slow between the computers, and 
it could also just be a statistical error... what happens if you run 
lapw2 again?

> 
>  3- The 64 atoms ar generated from 10 inequvelant atoms. Do the calculations 
> consider only the inequvelant atoms or all atoms in the struct file.
> 

Do they have different (and negative) numbers? Otherwise sgroup will 
reduce the struct file again...

A calculation always consider all atoms in the struct file, once 
init_lapw has been successfully run.


>  please help
> 
>  best wihes
> 
>  M. K. Sabra
> 
>   
> 
> -------------------------------------------------
> This mail sent through AECS mail server.
> 
> _______________________________________________
> 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
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/

Symposium on Excited-state properties of solids, Mannheim 2005:
See: http://cmt.physik.uni-kl.de/XSM05/