[Wien] quetion on the increase the K-mesh (using runsp -i 1)

[Stefaan Cottenier]

After having increased the k-mesh, you need to go to selfconsistency  
again. This will need less iterations than if you would have started  
from scratch.

Anyway, if you have set up a decent working plan, you have tested  
before which k-mesh you need, and such situations should not arise.

Stefaan


Quoting Dong Su <Dong.Su at asu.edu>:

> Dear Wien2k developers and users:
> After I run the SCF and save the results with SAVE_lapw. I may   
> increase the K-mesh(let us say, from 100 to 10000).
> Can I use the command"runsp -i 1"  to run SCF one circle if I am   
> interested in the properties like: electron density, DOS and EELS?
> Are there any difference between the result I got with the former   
> method and the result I got from calculation directly from K-mesh   
> =10000?
>
> Thanks
>
>
>
>
>
>
> Dong SU,Ph.D
> Dept. Of Physics, Arizona State University
> P.O. Box 871504
> Tempe, Arizona 85287-1504
> Phone: 480-965-6327
> Fax: 480-965-7954
> E-mail: dong.su at asu.edu
>
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>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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