Re: [Pw_forum] error when running Bands.x
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 >> >> >> 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 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 *** namelist no longer valid: please use instead >>>> Error in routine bands (1): >>>> reading bands namelist >>>> >>>> stopping ... >>>> STOP 1 >>>> >>>> >>>> I am using the input file bands.in---> >>>> >>>> >>>> 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 >> > > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error when running Bands.x
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 > > > 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 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 no longer valid: please use instead >>> Error in routine bands (1): >>> reading bands namelist >>> >>> stopping ... >>> STOP 1 >>> >>> >>> I am using the input file bands.in---> >>> >>> >>> 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 > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error when running Bands.x
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 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 no longer valid: please use instead > Error in routine bands (1): > reading bands namelist > > stopping ... > STOP 1 > > > I am using the input file bands.in---> > > > 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
[Pw_forum] error when running Bands.x
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 no longer valid: please use instead Error in routine bands (1): reading bands namelist stopping ... STOP 1 I am using the input file bands.in---> 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
