[Wien] Still problem with CLMSUM

[Jorissen Kevin]

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
-----------------------------------------------

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