[Wien] esepermin and eseper0 description

[Amene Nouri]

Hello every one
I have 2 questions:
The descriptions for esepermin and eseper0 in
case.in2 file in userguid and in "DFT and family ..." sec 6.1.4 are
different, which one is correct?
When I want to do a spin polarized calculation for a compound like Co2TiAl in instgen_lapw step should I choose spin up for all atoms or -up for Co and Ti and -nm for Al. Thanks in advance.


  Regards

 


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100124/0b844fec/attachment.htm>