<div dir="ltr"><div><div>Dear Ajit<br></div>thanks a lot for your good reply<br></div>my problem is solved by your <span class="">instruction.<br><br></span></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Feb 5, 2014 at 5:18 AM, Ajit Kumar Jena <span dir="ltr"><<a href="mailto:jenapsi@gmail.com" target="_blank">jenapsi@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">Ehsan,<div> Lastly, i would like to suggest you one thing. You may follow these steps.</div><div>
<br></div><div>1) Clean your previous compiled thing : to do this, go to your espresso-5.0.2 directory. Then, run command:</div>
<div><br></div><div><br></div><div>make clean<br></div><div><br></div><div>2) <span style="white-space:pre-wrap">As I told earlier , </span>g<span style="white-space:pre-wrap">o to espresso-5.0.2/PP/src/bands.</span><span style="white-space:pre-wrap">f90. There, you exchange the positions of these two lines : </span></div>
<div class="im">
<pre style="white-space:pre-wrap"> IF (gamma_only) CALL errore('bands','gamma_only case not
implemented',1)
<br><br>And<br><br><br> CALL read_file()</pre><pre style="white-space:pre-wrap"><br></pre></div><pre style="white-space:pre-wrap">3) Now reinstall your quantum espresso.</pre><pre style="white-space:pre-wrap"><br></pre><pre style="white-space:pre-wrap">
Thanks and Regards,</pre><pre style="white-space:pre-wrap">Ajit</pre><pre style="white-space:pre-wrap"> </pre><pre style="white-space:pre-wrap"><br></pre><div><br></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra">
<br><br><div class="gmail_quote">
On Tue, Feb 4, 2014 at 11:41 PM, ehsan targholi <span dir="ltr"><<a href="mailto:targholi@gmail.com" target="_blank">targholi@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><div><div>Dear <img name="143ffbc9dd870367_143fe1a2e954acf0_143fe133c6aa1fe1_143fe121e4f700c5_:0" src="https://plus.google.com/u/0/_/focus/photos/public/AIbEiAIAAABECLGc_qOapOTiuwEiC3ZjYXJkX3Bob3RvKig4YzkwYmU5MjliYjFkNGM0Y2EwZDgwOGJlNWNiZDQ0ZGM4ZmU5NDBkMAHgBADblg2F7YZCW5a7imFhw4Jt_w?sz=32" style="background-color:rgb(204,204,204)"><span name="Masoud Nahali">Masoud & Ajit<br>
</span></div><div><span name="Masoud Nahali">thank you for your reply.<br></span></div><div><span name="Masoud Nahali"><br>
</span></div><span name="Masoud Nahali">i tried to do any thing that you say but this error still there.<br></span></div><span name="Masoud Nahali">what i can do to solve this problem.<br><br></span></div><span name="Masoud Nahali">best regard<br>
</span><div><div><div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Tue, Feb 4, 2014 at 7:37 AM, Ajit Kumar Jena <span dir="ltr"><<a href="mailto:jenapsi@gmail.com" target="_blank">jenapsi@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"><pre>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>
IF (gamma_only) CALL errore('bands','gamma_only case not
implemented',1)
<br><br>And<br><br><br> CALL read_file()<br><br></pre><pre>Then, do configuration and compilation again. It worked for me. <br><br></pre><pre>Thanks & Regards,<br></pre><pre>Ajit<br></pre><div class="gmail_extra"><br>
<br><div class="gmail_quote"><div><div>On Tue, Feb 4, 2014 at 2:20 AM, ehsan targholi <span dir="ltr"><<a href="mailto:targholi@gmail.com" target="_blank">targholi@gmail.com</a>></span> wrote:<br></div></div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><div>
<div dir="ltr"><div><div><div><div><div><div><div><div>hi<br></div>i want to obtain band structure. i use of this method:<br></div>scf->nscf->bands<br></div>is right my method?<br></div>when i do this way the bands calculation give this error:<br>
<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine bands (1):<br> gamma_only case not implemented<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> stopping ...<br></div>please help me to solve this problem.<br><br></div> best regard<br></div>ehsan<br></div>graduate student of iust<br><div><div><div><div><br></div></div></div></div></div>
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