[Pw_forum] Fwd: Error in executing projwfc.x

Tue Dec 24 09:32:14 CET 2013

Hi Manu,
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.
Good luck,
Lucian

Dr. Lucian Dragos FilipNational Institute of Materials PhysicsAtomistilor str. 105 bis
PO Box MG. 7
Magurele, 077125
BucharestRomaniaE-mail:   lucian.filip at infim.roWebsite: http://lucianfilip.wordpress.com

From: mhegde at uwaterloo.ca
Date: Mon, 23 Dec 2013 13:38:38 -0500
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Fwd: Error in executing projwfc.x

HI Lucian,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!

Manu

On Mon, Dec 23, 2013 at 5:01 AM, Lucian Filip <lucian.filip at live.co.uk> wrote:

Dear Manu,
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.

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.

Good luck,
Lucian

Dr. Lucian Dragos Filip

National Institute of Materials Physics

Atomistilor str. 105 bis
PO Box MG. 7
Magurele, 077125
Bucharest

RomaniaE-mail:   lucian.filip at infim.ro

Website: http://lucianfilip.wordpress.com

From: mhegde at uwaterloo.ca
Date: Sun, 22 Dec 2013 17:58:45 -0500
To: pw_forum at pwscf.org

Subject: Re: [Pw_forum] Fwd: Error in executing projwfc.x

Hello Lucian,

I am using PWGUI to generate the input file on Linux platform. Thanks for the information.Regards,

Manu

On Sun, Dec 22, 2013 at 3:47 PM, Lucian Filip <lucian.filip at live.co.uk> wrote:

Dear Manu,
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!

Good luck,
Lucian

Dr. Lucian Dragos Filip

National Institute of Materials Physics

Atomistilor str. 105 bis
PO Box MG. 7
Magurele, 077125
Bucharest

RomaniaE-mail:   lucian.filip at infim.ro

Website: http://lucianfilip.wordpress.com

From: mhegde at uwaterloo.ca
Date: Fri, 20 Dec 2013 22:21:25 -0500
To: pw_forum at pwscf.org

Subject: [Pw_forum] Fwd: Error in executing projwfc.x

Hello,

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,

&PROJWFC
                      prefix = 'ganband' ,                      outdir = '/home/owner/' ,

                     filpdos = 'ganbandprojwfc' ,                     filproj = 'ganbandprojwfc' ,

                      ngauss = 0 ,                     degauss = 0.01 ,
                      DeltaE = 0.01 ,                        lsym = 1 ,
                kresolveddos = 1 ,                        Emin = -20 ,
                        Emax = 20 , /

Output file is,

     Program PROJWFC v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 20:53:41 

     This program is part of the open-source Quantum ESPRESSO suite     for quantum simulation of materials; please cite

         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);          URL http://www.quantum-espresso.org", 

     in publications or presentations arising from this work. More details at     http://www.quantum-espresso.org/quote.php

     Serial version*** namelist &inputpp no longer valid: please use &projwfc instead

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     Error in routine do_projwfc (5010):

     reading projwfc namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Please have a look,
Regards,Manu

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