[Wien] sphere size bug? lm expansion problem?

[John Pask]

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