[Pw_forum] Line 325 in bands_FS.f90

[Paul M. Grant]

Axel and Eyvaz, thanks guys for the quick feedback.

Eyvaz, I'll send the files under separate cover...let me do a few more
checks first so I don't wind up wasting your time.  However, I am simply
using standard pw.x nscf output. Perhaps some bad characters slipped in, but
I don't see how. Incidentally, a number of post-processing tools like
bands_FS.f90 parse the pw.x text output files.  I wonder if future releases
of PWscf will preserve the present layout.  Already I've added a number of
personal flags to electrons.f90 to help "grep" out stuff I want, but I don't
think any of these are causing the present problem, as they're in the scf
output, not nscf.

Axel, thanks for the hexdump script. I use the distro supplied tool
occasionally, but this is a nice wrapper.  It reminds me of very useful byte
editors we had in TSO/CMS, and fv.exe, an internal IBM utility we had in the
original DOS.  You're going to find this hilarious.  I downloaded
hexview.dat onto my Windoze laptop for a quick look, and then "samba-ed" to
my Linux boxes.  Of course, the newline rat-tracks were left behind, and the
bash interpreter didn't like that "one bit."

Regards, -Paul



Paul M. Grant, PhD
Physicist and Science Writer
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 


-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Eyvaz Isaev
Sent: Thursday, March 26, 2009 2:15 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Line 325 in bands_FS.f90


Dear Paul,

I have just tested the code provided in 4.0.4, but with the output of 3.2.
Both, Non-Spin polarized, and Spin-Polarized results worked well for Ni.

And you can see from the line 325 that there is no limitation for bands
numbers. 

Nevertheless, I will try the code with 4.0.4 output.
By the way, it might be much helpful, if you send me your output file for
which you have troubles.

Bests,
Eyvaz.


--- On Thu, 3/26/09, Paul M. Grant <w2agz at pacbell.net> wrote:

> From: Paul M. Grant <w2agz at pacbell.net>
> Subject: [Pw_forum] Line 325 in bands_FS.f90
> To: "'PWSCF Forum'" <pw_forum at pwscf.org>
> Date: Thursday, March 26, 2009, 10:34 PMI 
> While running bands_FS.x (espresso-4.0 distro) on the output
> of an PW nscf
> non-spin-polarized job, I get the following error:
> 
> At line 325 of file bands_FS.f90
> Fortran runtime error: Bad real number in item 5 of list
> input
> 
> This only happens for my LSDA=F runs, spin-polarized are
> OK.  (BTW, the
> LSDA=F run for Ni in example 08 does work.  The only
> difference is that
> ex08 deals with only 8 bands and 1 formated line, whilst my
> task computes 20
> taking up 3 formated lines.)  Line 325 is in the LSDA=F
> portion of the code
> follows a commented-out read command line with explicit
> formatting.  I can't
> see any problem with the output of my nscf run.  Before I
> start messing
> around with the bands_FS.f90 source, has anyone else run
> into this issue
> (Eyvaz?)?  Is it possible there is a "line
> counting" error in the LSDA=F
> portion when the band energy listing exceeds one line? 
> Sorry if I've made
> some stupid blunder.
> 
> Paul M. Grant, PhD
> Physicist and Science Writer
> Principal, W2AGZ Technologies
> Visiting Scholar, Applied Physics, Stanford (2005-2008)
> EPRI Science Fellow (Retired)
> IBM Research Staff Member Emeritus
> w2agz at pacbell.net
> http://www.w2agz.com <http://www.w2agz.com/> 
>  
>  
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


      
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum