It is running now. Thank you very much Mr.Vasu V . On Tue, Mar 17, 2015 at 7:21 PM, Saikat Chakraborty < saikatjuetc...@gmail.com> wrote:
> I have used prefix='silicon' when doing pw.x > > prefix = 'silicon' > outdir='/home/.../cnt/tmp/' > filband = 'siliconbands.dat' > / > > This also giving me the same error-----> > > Error in routine pw_readfile (1): > error opening xml data file > What is going wrong? > > Thanks and regards, > Saikat > > > On Tue, Mar 17, 2015 at 4:51 PM, vasu v <vasu...@gmail.com> wrote: > >> prefix should be exactly same as that of used in scf and nscf >> calculations. >> >> also >> you can try >> >> You can try this >> >> &bands >> prefix = 'silicon' >> outdir='/home/.../cnt/tmp/' >> filband = 'siliconbands.dat' >> / >> with regards >> vasu v >> >> On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty < >> saikatjuetc...@gmail.com> wrote: >> >>> Thank you. I removed it. That error is gone. >>> But another error is coming -------> >>> >>> Error in routine pw_readfile (1): >>> error opening xml data file >>> >>> what to do for this? >>> >>> >>> >>> On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele < >>> giovanni.cant...@spin.cnr.it> wrote: >>> >>>> 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 <saikatjuetc...@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 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", >>>> in publications or presentations arising from this work. More >>>> details at >>>> 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 *** namelist &inputpp no longer valid: please use &bands instead 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 >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>>> >>>> -- >>>> >>>> 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.cant...@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 >>>> >>>> >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum@pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Dr. V.Vasu >> Associate Professor >> School of Physics >> Madurai Kamaraj University >> Madurai - 625021 >> >> Ph: 9443796898 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > >
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