[Wien] Problem in AFM calculation !!!
Benali Ben
kanoun_benali at yahoo.fr
Tue Dec 5 10:44:54 CET 2006
Dear Users:
I desired to make an example of AFM calculation.
Thus I used the example (Cr_af) in exemple of Wien2k.
I carried out all the steps:
- Flipped in inst..
When I carry out X afminput,
I give : case.struct_supergroup present
The super and subgroups are KLASSENGLEICH
You must specify a translation vector which transforms the
spin-up into the spin-dn atom (e.g.: 0.5,0.5,0.5 for AFM bcc Cr)!
after :
I found anything in the file outputafminput and inclmcopy_st
thank you for helping me.
---------------------------------
Découvrez une nouvelle façon d'obtenir des réponses à toutes vos questions ! Profitez des connaissances, des opinions et des expériences des internautes sur Yahoo! Questions/Réponses.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061205/aa055eb8/attachment.html
More information about the Wien
mailing list