[Wien] Fe(111) surface - LAPW0 error

[Torsten Andersen]

Dear Mr. Sun,

you should probably use a smaller mixing factor (0.01-0.05), but since 
it stops already in the first lapw0 this can not be the problem (yet).

Sorry, but I didn't see any attachment... but here are a few suggestions:

Is there any information in case.dayfile?
How much of the expected output in case.output0 is present?
Any information on the screen when it terminates?
Does it work if you compile with -O0?
Does sgroup complain about something/anything?

Best regards,
Torsten Andersen.

Sun Yiyang wrote:
> Dear WIEN2k users,
>  
> I'm trying to do a surface calculation on Fe(111) surface.
> I followed the introduction by S.Cottenier to set up 
> the linearization energies (see attached .in1). 
> I used a 13-layer slab and a vacuum region equivalent 
> to 13 bulk interlayer spacings (see attached .struct). 
> The lattice constant I got is 5.3346 a.u.
> Running init_lapw is ok, where I used -7.0 Ry for the 
> separation energy. Mixing factor is changed to 0.10.
> I used 200 k-points (10x10x1). Calculation is spin-polarized.
> But when I runsp_lapw. It stops at the first LAPW0
> with an error line in LAPW0.error 
> "Error in LAPW0". No other error message.
> Can anybody give some idea on this? Many thanks!
>  
> Yiyang
>  

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/