[Pw_forum] error when running Bands.x

[Giovanni Cantele]

the variable calculation is for a pw.x calculation, not for bands.x, so the latter complains about an
unexpected variable. Remove it from the &bands namelist and it should work.

Giovanni


> On 17 Mar 2015, at 10:33, Saikat Chakraborty <saikatjuetce29 at gmail.com> wrote:
> 
> Hello,
> 
> I am trying to plot bandstructure of Silicon in espresso-5.1.1 
> The scf run and the band run worked fine with pw.x
> But when I am trying to run bands.x with the input file bands.in <http://bands.in/> it is always showing the following error message----->
> 
>      Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48 
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org <http://www.quantum-espresso.org/>", 
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/quote <http://www.quantum-espresso.org/quote>
> 
>      Serial version
> *** namelist &inputpp no longer valid: please use &bands instead
>      Error in routine bands (1):
>      reading bands namelist
> 
>      stopping ...
> STOP 1
> 
> 
> I am using the input file bands.in------->
> 
> &bands
>     prefix='silicon',
>     pseudo_dir ="./",
>     outdir="./tmp/" ,
>     calculation='bands' ,
>  /
> 
> Any idea why I am getting this error?
> 
> Thanks and regards,
> Saikat
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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