[Wien] Still problem with CLMSUM

[Michael Gurnett]

Can't answer the first part of your question (don't have acces to the
machine at the moment). In regards to lapw0, it a  single machine with
dual core processor so I'm running in parallel but on the local machine (k
points), so this shouldn't effect lapw0

Without being mean to Kevin, I must say I'm glad it's not just me thats
having this problem.

Michael

-----Original Message-----
From: "L. D. Marks" <L-marks at northwestern.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Sun, 12 Mar 2006 13:20:52 -0600 (CST)
Subject: RE: [Wien] Still problem with CLMSUM

> Is case.vns/case.vsp being correctly created, and are you running lapw0
> locally or remotely with -p?
> 
> On Sun, 12 Mar 2006, Jorissen Kevin wrote:
> 
> > Hi,
> > I've been seeing similar problems as Michael.  The zeroes - and the
> problem - originate in lapw0.
> > I've been meaning to send more details, but the machine I've been
> testing on has crashed, and I'm unable to for the moment.
> >
> > kind regards
> >
> >
> > Kevin.
> >
> >
> > Kevin Jorissen
> >
> >
> >
> > Kevin Jorissen
> > University of Washington
> > Dept. of Physics
> > Box 351560
> > Seattle, WA-98195-1560
> > U.S.A.
> >
> > phone  +1 206 543 3904
> > fax      +1 206 685 0635
> >
> > e-mail kevin.jorissen at ua.ac.be
> > web page http://fraangelico.phys.washington.edu/~jorissen
> >
> > ________________________________
> >
> > From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of L. D.
> Marks
> > Sent: Sun 3/12/2006 5:24
> > To: A Mailing list for WIEN2k users
> > Subject: Re: [Wien] Still problem with CLMSUM
> >
> >
> >
> > The values in the case.clmval should not be zero. What you sent
> suggests
> > that the problem is not in mixer, but somewhere earlier. The
> case.clmval
> > files are produced by lapw2 and some related codes, so the next issue
> > is to determine whether the problem is in lapw2, the related codes or
> > earlier in lapw1.
> >
> > a) Look at all the clmval files, i.e. "grep -e PW *.clmval_* -A 5".
> Do
> > these all show zero's for the PW's ? If they don't, this implies a
> problem
> > in sumpara which adds them.
> >
> > b) Look at case.output2, do the bandranges look reasonable?
> >
> > c) Do a "grep -e :CHA *.output2_*", is lapw2 giving you charge?
> >
> > d) Look at your case.scf1_X (X=1,2... for as many processors as you
> used).
> > Do the eigenvalues look reasonable.
> >
> > e) You mentioned something about it working with a smaller GMAX. Can
> you
> > run it with a smaller GMAX, and then increase the value to find
> when/if it
> > breaks. (Save the calculations before increasing GMAX.) This is quite
> safe
> > to do.
> >
> > I would suspect that you have a problem related to the very large
> number
> > of your plane waves, but have no idea which code and until you
> narrowed
> > down more it's hard to help.
> >
> > -----------------------------------------------
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60201, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L-marks at northwestern dot edu
> > http://www.numis.northwestern.edu
> > -----------------------------------------------
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
> >
> 
> Note: if you have an old email address for me, please note that "nwu"
> has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
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