<div dir="ltr">Dear Malathi,<div> This issue has been reported earlier in [pw_forum]. please see the detail conversation of this link:</div><div><br></div><div><a href="http://qe-forge.org/pipermail/pw_forum/2014-February/103190.html">http://qe-forge.org/pipermail/pw_forum/2014-February/103190.html</a><br>
</div><div><br></div><div>Thanks & Regards,</div><div>Ajit</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Feb 20, 2014 at 6:35 PM, Malathi Kalyanikar <span dir="ltr"><<a href="mailto:ms.kalyanikar@rutgers.edu" target="_blank">ms.kalyanikar@rutgers.edu</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 class="gmail_quote"><div dir="ltr"><div><div class="h5">Hello,<div><br></div><div>I am following a tutorial to perform band structure calculations and post processing for Si. A few errors that are being encountered are:</div>
<div><br></div><div>1) I am able to run the band structure calculation without any error but unable to collect band results for plotting (using bands.x). The following is the error in the output file (bands.out).</div>
<div><br></div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div></div></div><div><div><div class="h5"><div> Error in routine bands (1):</div><div> gamma_only case not implemented</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br></div><div> stopping ...</div><div><br></div><div><br></div><div>2) Upon trying to obtain a 3Dcharge density plot, no xsf file is generated. The following is the output (Si.pp_rho.out)</div><div><br>
</div><div>***********************</div><div><div>Info: using nr1, nr2, nr3 values from input</div><div><br></div><div> Info: using nr1s, nr2s, nr3s values from input</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div>
<div> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)</div><div> EXX-fraction = 0.00</div><div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div>
<div><br></div><div><br></div><div> G-vector sticks info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Sum 283 283 97 3143 3143 645</div>
<div><br></div><div><br></div><div> Calling punch_plot, plot_num = 0</div><div> Writing data to file Si.charge</div><div> Reading data from file Si.charge</div><div><br></div><div> Writing data to be plotted to file Si.charge.3D.xsf</div>
<div> Plot Type: 3D Output format: XCrySDen </div></div><div><br></div><div>*************************</div><div><br></div><div>3) The following are the input files. For the <a href="http://Si.bands.in" target="_blank">Si.bands.in</a> file, modifying <a href="http://Si.scf.in" target="_blank">Si.scf.in</a>, I have included nbnd =8 under &system and given 5 points for the K_POINTS.<br>
</div><div><br></div><div><u><b><a href="http://Si.scf.in" target="_blank">Si.scf.in</a></b></u>:</div><div><br></div><div><div> &control</div><div> calculation = 'scf'</div><div> prefix = 'Si_pp',</div>
<div> verbosity = 'high'</div><div> pseudo_dir = '/r1/software/espresso-5.0.2/pseudo',</div><div><br></div><div> /</div><div> &system</div><div> ibrav= 2, </div><div> celldm(1) =10.348, </div>
<div> nat= 2, </div><div> ntyp= 1,</div><div> ecutwfc = 20</div><div> /</div><div> &electrons</div><div> mixing_beta = 0.7</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> Si 28.086 Si.pbe-rrkj.UPF</div>
<div><br></div><div>ATOMIC_POSITIONS {alat}</div><div> Si 0.00 0.00 0.00</div><div> Si 0.25 0.25 0.25</div><div><br></div><div>K_POINTS (automatic)</div><div> 6 6 6 1 1 1</div></div><div><br></div><div><u><b><a href="http://bands.in" target="_blank">bands.in</a></b></u></div>
<div><u><br></u></div><div><div>&bands</div><div> prefix = 'Si_pp'</div><div> filband = 'bands.dat' </div><div> /</div></div><div>************<br></div><div><br></div><div>
Could you kindly let me know where am I going wrong? <br></div><div><br></div></div></div><div class=""><div>Thanks,</div><div><font color="#000000"><span style="font-family:arial,sans-serif;font-size:13px">Malathi Kalyanikar</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">Department of Chemistry & Chemical Biology,</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">Rutgers University, New Jersey, USA</span></font><br>
</div></div></div><div><br></div><div><br></div></div>
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