[Wien] runafm_lapw with -so and -eece ?

[Laurence Marks]

For certain runafm_lapw works with -orb, and has for some years. Not
sure about -so or -eece

On Dec 5, 2007 9:01 AM, Hong Jiang <jiang at fhi-berlin.mpg.de> wrote:
> Dear Professor Blaha and wien2k users,
> I have some questions about runafm_lapw. From the help information I got
> from "runafm_lapw -h", it showed that '-so' and '-orb' is not supported
> in runafm_lapw. But '-orb' is obviously supported since in the shell
> script it has the lines
>
>   case -orb:
> #    echo 'orb not supported with AFM calculations'
> #    exit 3
>     set orb = -orb; sb
>
> then concerning the spin-orbit coupling option, the shell script reads
>
>   case -so:
>     echo 'so not supported with AFM calculations'
>     exit 3
>        set so = -so; sb
>
> so apparently '-so' is not supported, but in the other parts of the
> script, '-so' does seems to be supported.
>
> In addition, from the runafm_lapw, '-eece' is not supported, but from
> the already published work by F. Tran et. al. (PRB 2006), EECE for AFM
> calculations should be also available.
> My guess is that this runafm_lapw is not fully updated and that only the
> interface provided by w2web has the full functionality. Is that the case?
> Thank you very much!
>
> Best regards,
>    Hong
>
>
>
>
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-- 
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
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED