<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks Lucian!.</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Dec 24, 2013 at 3:32 AM, Lucian Filip <span dir="ltr"><<a href="mailto:lucian.filip@live.co.uk" target="_blank">lucian.filip@live.co.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">
<div dir="ltr">Hi Manu,<div><br></div><div>I am sorry but I do not use band.x to obtain the bands. I made a script in bash to extract the energies for each k-point and put them on a single line. But if I had to guess, I'd say there is a problem with the input file again. Try and write that by hand (no PWgui) and see what you get.</div>
<div><br></div><div>Good luck,</div><div><br></div><div><div class="im">Lucian<br><br><p style="font-family:Tahoma;font-size:10pt"><a name="14323c1dcf5e44ff__MailAutoSig"><b><span style="font-size:14pt;font-family:'Euclid Fraktur';color:rgb(31,73,125)" lang="EN-US">Dr. Lucian Dragos Filip</span></b></a></p>
<p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">National Institute of Materials Physics</span></b></span></p><p style="font-family:Tahoma;font-size:10pt">
<span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Atomistilor str. 105 bis<br>PO Box MG. 7<br>Magurele, 077125<br>Bucharest</span></b></span></p><p style="font-family:Tahoma;font-size:10pt">
<span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Romania</span></b></span></p><p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">E-mail: </span></b></span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:blue"><a href="mailto:l.filip@surrey.ac.uk" target="_blank">lucian.filip@infim.r</a>o</span></b></p>
<p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Website: </span></b></span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:blue"><a href="http://lucianfilip.wordpress.com/" target="_blank">http://lucianfilip.wordpress.com</a></span></b></p>
<br><br></div><div><hr>From: <a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a><br>Date: Mon, 23 Dec 2013 13:38:38 -0500<div><div class="h5"><br>To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Subject: Re: [Pw_forum] Fwd: Error in executing projwfc.x<br><br><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">HI Lucian,</div><div style="font-family:arial,helvetica,sans-serif">Thanks for your advice. I will try to create input file with text editor. Also recently I have posted error in bands.x. If you give some suggestions, that would be grateful!</div>
<div style="font-family:arial,helvetica,sans-serif"><br></div><div style="font-family:arial,helvetica,sans-serif">Manu</div></div><div><br><br><div>
On Mon, Dec 23, 2013 at 5:01 AM, Lucian Filip <span dir="ltr"><<a href="mailto:lucian.filip@live.co.uk" target="_blank">lucian.filip@live.co.uk</a>></span> wrote:<br><blockquote style="border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">
<div dir="ltr">Dear Manu,<div><br></div><div>This is what worked for me: I created the input file from a bash script (like all the examples in QE) and that was it, but it works if you use a linux text editor too.</div><div>
<br></div><div>So I think you should recheck the syntax of your input file (like Paolo said, it should be lsym=.true. not lsym=1, so use the documentation for projwfc.x on the QE site!) and instead of using PWGUI, just use vim or some other text editor in linux and write the input file yourself and see if it works (I think it will if there aren't any other errors). While debugging this problem I also realised that a good formatting of the input file matters (not sure for projwfc.x but for pw.x) so I would also be careful about that too.</div>
<div><br></div><div>Good luck,</div><div><br></div><div><div>Lucian<br><br><p style="font-family:Tahoma;font-size:10pt"><a name="14323c1dcf5e44ff_1431eefb00a538a9__MailAutoSig"><b><span style="font-size:14pt;font-family:'Euclid Fraktur';color:rgb(31,73,125)" lang="EN-US">Dr. Lucian Dragos Filip</span></b></a></p>
<p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">National Institute of Materials Physics</span></b></span></p><p style="font-family:Tahoma;font-size:10pt">
<span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Atomistilor str. 105 bis<br>PO Box MG. 7<br>Magurele, 077125<br>Bucharest</span></b></span></p><p style="font-family:Tahoma;font-size:10pt">
<span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Romania</span></b></span></p><p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">E-mail: </span></b></span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:blue"><a href="mailto:l.filip@surrey.ac.uk" target="_blank">lucian.filip@infim.r</a>o</span></b></p>
<p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Website: </span></b></span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:blue"><a href="http://lucianfilip.wordpress.com/" target="_blank">http://lucianfilip.wordpress.com</a></span></b></p>
<br><br></div><div><hr>From: <a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a><br>Date: Sun, 22 Dec 2013 17:58:45 -0500<br>To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Subject: Re: [Pw_forum] Fwd: Error in executing projwfc.x<div><div><br><br><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">Hello Lucian,</div><div style="font-family:arial,helvetica,sans-serif">
<br></div><div style="font-family:arial,helvetica,sans-serif">
I am using PWGUI to generate the input file on Linux platform. Thanks for the information.</div><div style="font-family:arial,helvetica,sans-serif">Regards,</div><div style="font-family:arial,helvetica,sans-serif">
Manu</div></div><div><br><br><div>On Sun, Dec 22, 2013 at 3:47 PM, Lucian Filip <span dir="ltr"><<a href="mailto:lucian.filip@live.co.uk" target="_blank">lucian.filip@live.co.uk</a>></span> wrote:<br>
<blockquote style="border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">Dear Manu,<div><br></div><div>Let me add my two cents here and start by asking what program are you using to create your input file? Is it a program running on a windows operating system like notepad or notepad++? Because I was getting the same error and after many tries I realised that the problem was due to the way the line ends in linux or windows (which is different). While the file looks the same, there are some invisible characters at the end of the line that will prevent the program from recognising the input file properly. This was the reason for the error in my case!</div>
<div><br></div><div>Good luck,</div><div><br></div><div>Lucian<br><br><p style="font-family:Tahoma;font-size:10pt"><a name="14323c1dcf5e44ff_1431eefb00a538a9_1431c1557bb1af68__MailAutoSig"><b><span style="font-size:14pt;font-family:'Euclid Fraktur';color:rgb(31,73,125)" lang="EN-US">Dr. Lucian Dragos Filip</span></b></a></p>
<p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">National Institute of Materials Physics</span></b></span></p><p style="font-family:Tahoma;font-size:10pt">
<span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Atomistilor str. 105 bis<br>PO Box MG. 7<br>Magurele, 077125<br>Bucharest</span></b></span></p><p style="font-family:Tahoma;font-size:10pt">
<span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Romania</span></b></span></p><p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">E-mail: </span></b></span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:blue"><a href="mailto:l.filip@surrey.ac.uk" target="_blank">lucian.filip@infim.r</a>o</span></b></p>
<p style="font-family:Tahoma;font-size:10pt"><span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:rgb(31,73,125)">Website: </span></b></span><b><span style="font-size:10pt;font-family:'Book Antiqua','serif';color:blue"><a href="http://lucianfilip.wordpress.com/" target="_blank">http://lucianfilip.wordpress.com</a></span></b></p>
<br><br><div><hr>From: <a href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a><br>Date: Fri, 20 Dec 2013 22:21:25 -0500<br>To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Subject: [Pw_forum] Fwd: Error in executing projwfc.x<div><div><br><br><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif"><br></div><div><br><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">
Hello,</div><div style="font-family:arial,helvetica,sans-serif">
I am geting error while executing projwfc.x. I could not see any mistakes in my input file. Please have a look at my both input and output file,</div>
<div style="font-family:arial,helvetica,sans-serif"><br></div><div><div><font face="arial, helvetica, sans-serif">&PROJWFC</font></div><div>
<font face="arial, helvetica, sans-serif"> prefix = 'ganband' ,</font></div><div><font face="arial, helvetica, sans-serif"> outdir = '/home/owner/' ,</font></div>
<div><font face="arial, helvetica, sans-serif"> filpdos = 'ganbandprojwfc' ,</font></div><div><font face="arial, helvetica, sans-serif"> filproj = 'ganbandprojwfc' ,</font></div>
<div><font face="arial, helvetica, sans-serif"> ngauss = 0 ,</font></div><div><font face="arial, helvetica, sans-serif"> degauss = 0.01 ,</font></div>
<div><font face="arial, helvetica, sans-serif"> DeltaE = 0.01 ,</font></div><div><font face="arial, helvetica, sans-serif"> lsym = 1 ,</font></div>
<div><font face="arial, helvetica, sans-serif"> kresolveddos = 1 ,</font></div><div><font face="arial, helvetica, sans-serif"> Emin = -20 ,</font></div>
<div><font face="arial, helvetica, sans-serif"> Emax = 20 ,</font></div><div><font face="arial, helvetica, sans-serif"> /</font></div><div style="font-family:arial,helvetica,sans-serif">
<br></div><div style="font-family:arial,helvetica,sans-serif">Output file is,</div><div style="font-family:arial,helvetica,sans-serif"><br></div><div><div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Program PROJWFC v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 20:53:41 </font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> This program is part of the open-source Quantum ESPRESSO suite</font></div><div><font face="arial, helvetica, sans-serif"> for quantum simulation of materials; please cite</font></div>
<div><font face="arial, helvetica, sans-serif"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div><div><font face="arial, helvetica, sans-serif"> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", </font></div>
<div><font face="arial, helvetica, sans-serif"> in publications or presentations arising from this work. More details at</font></div><div><font face="arial, helvetica, sans-serif"> <a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a></font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> Serial version</font></div><div><font face="arial, helvetica, sans-serif">*** namelist &inputpp no longer valid: please use &projwfc instead</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div><div><font face="arial, helvetica, sans-serif"> Error in routine do_projwfc (5010):</font></div>
<div><font face="arial, helvetica, sans-serif"> reading projwfc namelist</font></div><div><font face="arial, helvetica, sans-serif"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font face="arial, helvetica, sans-serif"><br></font></div><div><font face="arial, helvetica, sans-serif"> stopping ...</font></div><div style="font-family:arial,helvetica,sans-serif"><br></div></div><div style="font-family:arial,helvetica,sans-serif">
Please have a look,</div><div style="font-family:arial,helvetica,sans-serif"><br></div><div style="font-family:arial,helvetica,sans-serif">Regards,</div><div style="font-family:arial,helvetica,sans-serif">Manu</div></div>
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