[Pw_forum] quaetions about phonon calculation

[Eyvaz Isaev]

Hi,

In my experience it means that your previous nscf
calculations were not complete for some reason.
Check  your *.nscf.out files.

Hope it helps.

Bests,
Eyvaz.


--- Shaorui Sun <sunsr at ihep.ac.cn> wrote:

> Dear all:
>      When I calculate the phonon of ZnO with
> hexagonal structure, the gamma point is done
> sucessfully. But for other points, such as (0.1, 0,
> 0), whose input file as follows:
>   
>
-----------------------------------------------------------
> phonons of ZnO at 0.1
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='ZnO',
>   amass(1)=65.39,
>   amass(2)=15.999,
>   outdir='/home/wien2k/pwwork/ZnO/',
>   fildyn='ZnO-0.1.dynG',
>  /
> 0.1 0.0 0.0
>
-----------------------------------------------------------------
> the error information always come out as follows:
> ---------------------------------------------------
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>      nbndx  =    22  nbnd   =    22  natomwfc =   
> 20  npwx   =     496
>      nelec  =   36.00 nkb   =    52  ngl    =    
> 242
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_readin : error #         1
>       Wrong iswitch 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> ---------------------------------------------
> Who could tell me how to solve it, and how to select
> the phonon wavevectors?
> 
> Best Regards!
>                         S. R. Sun
> ---------------------------------------------
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> P. O. Box 918, 100049 Beijing
> P. R. China
> Tel: 0086+10 88236710
> email:sunsr at ihep.ac.cn
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
__________________________________ 
Do you Yahoo!? 
All your favorites on one personal page – Try My Yahoo!
http://my.yahoo.com