[Wien] runafm_lapw with -so and -eece ?
Hong Jiang
jiang at fhi-berlin.mpg.de
Wed Dec 5 16:01:20 CET 2007
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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