[Pw_forum] error in band structure calculation

[Federico Iori]

HI! I had the same problems.....and with the help of Paolo I finally 
resolved!

1) which version do you use?
   for PW > 3.0 maybe is better to use "bands" instead of "nscf" for a 
bands structure calculation.

2) Xheck the position also when doing the "bands" calculation:
   and assure that in the second run you are using exactly the relax 
position found in the relax calculation.

Hope to be usefull this.

Ciao!
ff.



Xinxin Yao ha scritto:
> Hi users,
>    I meet some problems when calculate the band structures.
>    At first, I did an vc-relax calculation. After that, when I did the band
> structure calculation, I got an error as follows:
>
>      nbndx  =   640  nbnd   =   160  natomwfc =   274  npwx   =   20423
>      nelec  = 278.00  nkb   =   222  ngl    =    1519
>
>      Check: negative/imaginary core charge=   -0.000025    0.000000
>
>      The potential is recalculated from file :
>      ge-mn.save/charge-density.xml
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from potinit : error #         1
>      starting and expected charges differ
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>    Could someone suggest me something, please?
>
> Regards,
> Xinxin Yao
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>   


-- 
Federico Iori - PhD Student -

INFM-S3 and Dipartimento di Fisica
Università degli Studi di Modena e Reggio Emilia
via Campi, 213/A - 41100 Modena - Italia
www.s3.infm.it
www.fisica.unimo.it

phone: +39 59 2055283
#1 fax n°:  +39 059 37 47 94
#2 fax n°:  +39 059 205 5651 
email: iori.federico at unimore.it