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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