[Wien] Volume optimization question

[mammano_f]

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/
>