[Pw_forum] Line 325 in bands_FS.f90

[Eyvaz Isaev]

Paul,

OK, I'll wait for your output file. Anyway, I decided to put a new check for bands number, as one guy put more bands number that allowed (for n_last in  input_FS) and then claimed that the code does not work.

Bests,
Eyvaz.
 


--- On Fri, 3/27/09, Paul M. Grant <w2agz at pacbell.net> wrote:

> From: Paul M. Grant <w2agz at pacbell.net>
> Subject: Re: [Pw_forum] Line 325 in bands_FS.f90
> To: eyvaz_isaev at yahoo.com, "'PWSCF Forum'" <pw_forum at pwscf.org>
> Date: Friday, March 27, 2009, 2:14 AM
> 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
> 
> 
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