<div dir="ltr"><div><div>Thank you Prof. <span class="" id=":yk" title="Andrea Dal Corso">A. D. Corso for your informative reply.<br><br><br></span></div><span class="" id=":yk" title="Andrea Dal Corso">Thanks & Regards,<br>
</span></div><span class="" id=":yk" title="Andrea Dal Corso">Ajit<br> </span></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Feb 5, 2014 at 1:55 PM, Andrea Dal Corso <span dir="ltr"><<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im"><br>
On Wed, 2014-02-05 at 07:18 +0530, Ajit Kumar Jena wrote:<br>
> Ehsan,<br>
> Lastly, i would like to suggest you one thing. You may<br>
> follow these steps.<br>
><br>
><br>
> 1) Clean your previous compiled thing : to do this, go to your<br>
> espresso-5.0.2 directory. Then, run command:<br>
><br>
><br>
><br>
><br>
> make clean<br>
><br>
><br>
><br>
> 2) As I told earlier , go to espresso-5.0.2/PP/src/bands.f90. There,<br>
> you exchange the positions of these two lines :<br>
> IF (gamma_only) CALL errore('bands','gamma_only case not<br>
> implemented',1)<br>
><br>
><br>
> And<br>
><br>
><br>
> CALL read_file()<br>
><br>
> 3) Now reinstall your quantum espresso.<br>
><br>
<br>
</div>Please note that this problem has been corrected in QE 5.0.3,<br>
together with other problems. From 5.0.3 instruction:<br>
<br>
* You need an unmodified 5.0.2 version of Quantum ESPRESSO, that<br>
includes PHonon as well<br>
* Go into the root directory (e.g. "espresso-5.0.2/")<br>
* Download the patch (e.g. as "espresso-5.0.2-5.0.3.diff")<br>
* patch the distribution:<br>
patch -p1 < espresso-5.0.2-5.0.3.diff<br>
* See file Doc/release-notes for fixed bugs<br>
<br>
<br>
HTH,<br>
<br>
Andrea<br>
<div class="im"><br>
<br>
<br>
> Thanks and Regards,<br>
> Ajit<br>
><br>
><br>
><br>
><br>
><br>
> On Tue, Feb 4, 2014 at 11:41 PM, ehsan targholi <<a href="mailto:targholi@gmail.com">targholi@gmail.com</a>><br>
> wrote:<br>
</div>> Dear Masoud & Ajit<br>
<div class="HOEnZb"><div class="h5">><br>
> thank you for your reply.<br>
><br>
><br>
><br>
> i tried to do any thing that you say but this error still<br>
> there.<br>
><br>
> what i can do to solve this problem.<br>
><br>
><br>
> best regard<br>
><br>
><br>
> On Tue, Feb 4, 2014 at 7:37 AM, Ajit Kumar Jena<br>
> <<a href="mailto:jenapsi@gmail.com">jenapsi@gmail.com</a>> wrote:<br>
> Dear Ehsan,<br>
> I had the same issue. You just go to espresso-5.0.2/PP/src/bands.f90.There you swap the lines:<br>
><br>
> IF (gamma_only) CALL errore('bands','gamma_only case not<br>
> implemented',1)<br>
><br>
><br>
> And<br>
><br>
><br>
> CALL read_file()<br>
><br>
> Then, do configuration and compilation again. It worked for me.<br>
><br>
> Thanks & Regards,<br>
> Ajit<br>
><br>
><br>
> On Tue, Feb 4, 2014 at 2:20 AM, ehsan targholi<br>
> <<a href="mailto:targholi@gmail.com">targholi@gmail.com</a>> wrote:<br>
><br>
> hi<br>
><br>
> i want to obtain band structure. i use of this<br>
> method:<br>
><br>
> scf->nscf->bands<br>
><br>
> is right my method?<br>
><br>
> when i do this way the bands calculation give<br>
> this error:<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine bands (1):<br>
> gamma_only case not implemented<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> please help me to solve this problem.<br>
><br>
><br>
> best regard<br>
><br>
> ehsan<br>
><br>
> graduate student of iust<br>
><br>
><br>
><br>
><br>
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</div></div><span class="HOEnZb"><font color="#888888">--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
</font></span><div class="HOEnZb"><div class="h5"><br>
<br>
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