[Wien] Volume optimization question

[Bo Qiu]

Thanks! I did it with another session and not much change but it works
again! Thanks!

Bo


On 11/16/07, mammano_f <mammano_f at libero.it> wrote:
>
> Check in the errors file. Probably you have to decrease the Muffin-Tin
> radii in struct file because of an overlap of atomic Muffin-Tin volumes.
>
> Ciao
> Frencesco
>
>
>
>
>
>
> > Dear Wien2k users and developlers,
> >
> > I just got a wield problem with Volume optimizing a rocksalt like
> structure
> > with PbTe, I followed the example in the userguide, and first time it
> was
> > successful and a nice plot was generated. But when I made a new session
> with
> > exactly the same starting structure, when I ran the Volume optimization,
> it
> > stopped with error in the first cycle (but if I only run SCF it has no
> > problem):
> >
> >
> >     start     (Thu Nov 15 16:14:57 EST 2007) with lapw0 (40/20 to go)
> >
> >     cycle 1   (Thu Nov 15 16:14:57 EST 2007)  (40/20 to go)
> >
> > >   lapw0     (16:14:57) 2.624u 0.060s 0:02.69 99.6%  0+0k 0+0io 0pf+0w
> > >   lapw1     (16:15:00) 0.004u 0.004s 0:00.01 0.0%   0+0k 0+0io 0pf+0w
> >
> > >   stop error
> >
> >
> > Could you please tell me what's wrong with that? Thanks!
> >
> > I chose option 1) in Volume optimization, and chose structure change as:
> >
> > -15
> > -10
> > -5
> > 0
> > 5
> > 10
> > 15
> >
> >
> >
> >
> > --
> > Thanks and Best Wishes.
> >
> > Sincerely yours,
> > Bo Qiu
> > http://web.ics.purdue.edu/~qiub/
> >
>
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>



-- 
Thanks and Best Wishes.

Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/
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