[Wien] Problem in making antiferromagnetic structure

[Ghosh SUDDHASATTWA]

You have to make Co as Co1 and Co2 and change case.inst as well. Run
inst_lapw to change the spins on Co. Then run a simple runsp_lapw SCF 

 

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Santu Baidya
Sent: Sunday, June 16, 2013 1:51 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Problem in making antiferromagnetic structure

 

Dear wien2k users,

I am using wien2k version   WIEN2k_12.1 (Release 22/7/2012) to make a
case.struc file to do anti ferromagnetic calculation.

The compound I am strudying has magnetic ion Co with multiplicity 4 . What I
have to do is  to make Co ions inequivalent. But when I am doing so wien2k
is not taking that structure and it is trying to go back to its normal one.

But when I am using WIEN2k_07 version I am not getting this problem. Here it
also told me to go back to its normal one but If I donot want that it
accepts the new structure.

Could any one please tell what to do in new version WIEN2k_12.1 to get the
antiferromagnetic structure.

I do antiferromagnetic calculation by making Co ions inequivalent in
case.struc file.

Thanks in advamce.

Santu Baidya

SRF, CMPMS

SNBNCBS

 


"The happiest people do not always have the best of all,  they simply
appreciate  what they find on their way!!!" SANTU

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130617/eb176d17/attachment.htm>