[Pw_forum] problem in band structure calculation

[Giovanni Cantele]

Xinxin Yao wrote:
> Dear all,
>   I meet a problem when doing band structure calculation. The message is:
>
>      nbndx  =   140  nbnd   =   140  natomwfc =   256  npwx   =   40800
>      nelec  = 256.00  nkb   =   192  ngl    =    1519
>  
>      Check: negative/imaginary core charge=   -0.000024    0.000000
>  
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from punch_band : error #        11
>       increase maxdeg
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  
>      stopping ...
>
>   Any advice will be appreciated!
>
> Xinxin Yao
>
>
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>
>   
Hi,
I think the problem has been addressed one or more times in the forum.
See, for example
http://www.democritos.it/pipermail/pw_forum/2006-July/004504.html

giovanni

-- 



Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax:   +39 081 676346
E-mail: Giovanni.Cantele at na.infn.it
Web: http://people.na.infn.it/~cantele