[Pw_forum] Fwd: Error in executing projwfc.x
Manu Hegde
mhegde at uwaterloo.ca
Tue Dec 24 20:41:53 CET 2013
Thanks Lucian!.
On Tue, Dec 24, 2013 at 3:32 AM, Lucian Filip <lucian.filip at live.co.uk>wrote:
> 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 Filip*
>
> *National Institute of Materials Physics*
>
>
>
>
> *Atomistilor str. 105 bisPO Box MG. 7Magurele, 077125Bucharest*
>
> *Romania*
>
> *E-mail: **lucian.filip at infim.r <l.filip at surrey.ac.uk>o*
>
> *Website: **http://lucianfilip.wordpress.com
> <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 bisPO Box MG. 7Magurele, 077125Bucharest*
>
> *Romania*
>
> *E-mail: **lucian.filip at infim.r <l.filip at surrey.ac.uk>o*
>
> *Website: **http://lucianfilip.wordpress.com
> <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 bisPO Box MG. 7Magurele, 077125Bucharest*
>
> *Romania*
>
> *E-mail: **lucian.filip at infim.r <l.filip at surrey.ac.uk>o*
>
> *Website: **http://lucianfilip.wordpress.com
> <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
>
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131224/d8bf7abf/attachment.html>
More information about the users
mailing list