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 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: [email protected]
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: [email protected]
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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