<div dir="ltr">I have used prefix='silicon' when doing pw.x<div><div style="font-size:12.8000001907349px"> </div><div style="font-size:12.8000001907349px">prefix = 'silicon'</div><div style="font-size:12.8000001907349px"> outdir='/home/.../cnt/tmp/'</div><div style="font-size:12.8000001907349px"> filband = 'siliconbands.dat'</div><div style="font-size:12.8000001907349px">/</div></div><div style="font-size:12.8000001907349px"><br></div><div style="font-size:12.8000001907349px">This also giving me the same error-----></div><div style="font-size:12.8000001907349px"><br></div><div style="font-size:12.8000001907349px"><div style="font-size:12.8000001907349px">Error in routine pw_readfile (1):</div><div style="font-size:12.8000001907349px"> error opening xml data file</div><div style="font-size:12.8000001907349px">What is going wrong?</div><div style="font-size:12.8000001907349px"><br></div><div style="font-size:12.8000001907349px">Thanks and regards,</div><div style="font-size:12.8000001907349px">Saikat</div><div style="font-size:12.8000001907349px"><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 17, 2015 at 4:51 PM, vasu v <span dir="ltr"><<a href="mailto:vasumku@gmail.com" target="_blank">vasumku@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>prefix should be exactly same as that of used in scf and nscf calculations.</div><div> </div><div>also </div><div>you can try</div><div><br></div><div><div>You can try this </div>
<div> </div>
<div>&bands</div>
<div> prefix = 'silicon'</div>
<div> outdir='/home/.../cnt/tmp/'</div>
<div> filband = 'siliconbands.dat'</div>
<div>/</div><div>with regards</div><div>vasu v</div></div></div><div class="gmail_extra"><div><div class="h5"><br><div class="gmail_quote">On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty <span dir="ltr"><<a href="mailto:saikatjuetce29@gmail.com" target="_blank">saikatjuetce29@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you. I removed it. That error is gone. <div>But another error is coming -------></div><div><br></div><div><div>Error in routine pw_readfile (1):</div><div> error opening xml data file</div></div><div><br></div><div>what to do for this?</div><div><br></div><div><br></div></div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele <span dir="ltr"><<a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div>the variable calculation is for a pw.x calculation, not for bands.x, so the latter complains about an<div>unexpected variable. Remove it from the &bands namelist and it should work.</div><div><br></div><div>Giovanni<br><div><div><br></div><div><br><div><blockquote type="cite"><div><div><div>On 17 Mar 2015, at 10:33, Saikat Chakraborty <<a href="mailto:saikatjuetce29@gmail.com" target="_blank">saikatjuetce29@gmail.com</a>> wrote:</div><br></div></div><div><div><div><div dir="ltr">Hello,<div><br></div><div>I am trying to plot bandstructure of Silicon in espresso-5.1.1 </div><div>The scf run and the band run worked fine with pw.x</div><div>But when I am trying to run bands.x with the input file <a href="http://bands.in/" target="_blank">bands.in</a> it is always showing the following error message-----></div><div><br></div><div><div> Program BANDS v.5.1.1 starts on 17Mar2015 at 14:50:48 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Serial version</div><div>*** namelist &inputpp no longer valid: please use &bands instead</div><div> Error in routine bands (1):</div><div> reading bands namelist</div><div><br></div><div> stopping ...</div><div>STOP 1</div></div><div><br></div><div><br></div><div>I am using the input file bands.in-------></div><div><br></div><div><div>&bands</div><div> prefix='silicon',</div><div> pseudo_dir ="./",</div><div> outdir="./tmp/" ,</div><div> calculation='bands' ,</div><div> /</div></div><div><br></div><div>Any idea why I am getting this error?</div><div><br></div><div>Thanks and regards,</div><div>Saikat</div></div></div></div>
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-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" target="_blank">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele" target="_blank">http://people.na.infn.it/~cantele</a><br>
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