[Wien] wien2k and surfaces

[Laurence Marks]

On Mon, Apr 4, 2011 at 12:13 PM, César de la Fuente <cesar at unizar.es> wrote:
> Dear all,
>
> Some questions to whom may concern.
>
> 1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface
> but I'm not success.
> Can wien2k do calculations with one atom or two atoms on a surface
> (vac+substrate) as for example VASP's program do?. I guess not, but anyone
> can confirm that?. If yes, anyone knows a reference?

It can do this easily, see the publication list (many references)

>
> 2) I'm success on doing one layer on a surface calculations as it is well
> explained in Wien2k's guide, for my case, by using two different atoms.
> But...
> Can wien2k include spin-orbit coupling for this two atoms by using two
> different magnetization directions?. I guess not, because lapwso seems to
> work just with one magnetization directions. Can anyone confirm?
>
> 3) How different could be the calculations between those using the -in1orig
> and -in1new (the default) option? It is just that I m getting good charge
> convergence calculations by using the -in1org option, otherwise the scf
> process stops after first scf (i.e. wien2k cannot print out the new case.in1
> file I m not sure the criteria used by wien2k in that case)
> Can these calculations include some inner error not warned by the filters of
> Wien2k? .
>

-in1new is (my opinion) obsolete

> 4) Is it normal that scf stops (with -in1orig option) at the 7 or 9 cycle,
> for example, without errors and without charge convergence yet obtained?
>
> Many thanks in advance for your reply,
>
> Regards,
> César de la Fuente.
>
> PS: The wien2k version is the last one and it is compiled with ifort
> 12.0.084 by using "-O1" as optimization option (ifort 12 still having bugs)
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi