[Wien] sphere size bug? lm expansion problem?

[John Pask]

Dear Laurence,

Yes, Peter was able to resolve this, and your suspicion is right on: the
core state solver was failing and going on to look for nonexistent atoms
in the .struct file. The crash can be avoided by adding a shift in the
.inc file. Both crash and error message issues will be remedied in the
next release.

Thanks so much for your reply -- and the reminder to post the resolution.

John

P.S. There are no He states in the core.

========================================

On Fri, 6 May 2005, L. D. Marks wrote:

> I don't know whether you ever resolved this, but I think I know what it
> is. I remember seeing cases where the core state did not converge
> properly. While the core program should die gracefully with a reasonable
> error message, it can get confused about what atom it's working on and end
> up trying to read data from the case.struct file for more atoms than in
> fact exist in the structure.
> 
> Did you try dropping the energy of the core state in case.incup/dn?
> 
> N.B., I'd also wonder whether you should put the He electrons in the
> core...
> 
> On Thu, 28 Apr 2005, John Pask wrote:
> 
> >
> > Dear Peter,
> >
> > Actually, it does not appear that omitting lstart is the problem (though I
> > wish it were) .... Please see below.
> >
> > On Thu, 28 Apr 2005, Peter Blaha wrote:
> >
> > > > (1) When I run with Rmt(U) = 2.3, Rmt(He) = 1.1, with RKmax = 3.5, 4.0,
> > > > and 4.5, and Gmax = 20 or 24 there are no problems. All runs well.
> > > > However, when I do *nothing more* than increase Rmt(He) = 1.2 (and run
> > > > dstart, clean, and rm *.scf to start fresh), the code crashes as
> > >
> > > You forgot to run    x lstart  after changing RMT. dstart makes a
> > > superposition of atomic densities (generated in lstart), and of course
> > > these densities must be on the proper radial mesh.
> >
> > There were no problems, without rerunning lstart, for Rmt(He) = 1.1 and
> > smaller. Only for Rmt(He) = 1.2 and larger.
> >
> > Rerunning lstart delays the onset of the problem but does not resolve it:
> > it allows Rmt(He) = 1.2 to converge with no problems but Rmt(He) = 1.3
> > still crashes in CORE with the same inexplicable "input conversion error"
> > reading the .struct file. As a double check, I set up a fresh calculation
> > from scratch with Rmt(He) = 1.3 and verified problem: crash in CORE with
> > input conversion error. So the problem does not appear to be the omission
> > of lstart.
> >
> > And so we are essentially back to where we started: the code, for some
> > reason, will not allow not allow Rmt(He) = 1.3. And the way it manifests
> > this is by crashing with an input conversion error reading a valid file --
> > or so the error says, at least.
> >
> > And so if the problem is not lstart or insufficiency of the angular
> > expansion (discussed previously), then I am at loss as to what it could
> > be.
> >
> > Any help you can provide would be *greatly* appreciated.
> >
> > Thanks so much again,
> >
> > John
> >
> > --------------------------------------
> > John E. Pask
> > Lawrence Livermore National Laboratory
> > University of California
> > P.O. Box 808, L-045
> > Livermore, CA 94551 USA
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> -----------------------------------------------
> 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 @ northwestern . edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
> _______________________________________________
> Wien mailing list
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> 

-- 
--------------------------------------
John E. Pask
Lawrence Livermore National Laboratory
University of California
P.O. Box 808, L-045
Livermore, CA 94551 USA
phone/fax: +1 (925) 422-8392/2851
pask1 at llnl.gov