[Wien] thanks

[Krishnaveni. S]

Dear Dr pieper,Dr Gerhard,Dr Lyudmila,
Thanks a lot for the answers. sorry for the delayed response.
Dr Lyudmila
I understood the error from the search results. My RMT selection was
wrong.. I will change that.
 Dr piper .
I want to do  AFM calculation just to find  minimum energy for the compound
of my choice. I am working on full heusler alloy Ir2CrAl. I did non
magnetic and FM calculation , the compound has minimum energy in FM state .
As Cr is present  I want to check  energy in AFM . I should learn to do
super cell calcuations .. As mentioned by you  i should  check energy in
same space group,but i tried in 113 space group. I did AFM calculation in
225 (space group) . I tried with Cr1 and Cr2 ,Ir1,Ir2,Ir3and Ir4,Al1and
Al2.. but RMt becomes to small so i getting  error Energy limilt.   so i am
still trying to do AFM calculation...
Dr Gerhard
Thanks a lot for giving me so  many references. but i do not have  acesses
for those journals. i will buy it in next few days .
then i will discuss my results with you.
Once  again i Thank all of you.

-- 
Thanks and regards

Krishnaveni Parthasarathy
8939675012
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