[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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