Thanks A lot Sir, it means if i only give translation from one spin up atom to another spin dn atom in 4th column. it will be fine. am i correct or not?????????? or is there any other method in wien2k to calculate AFM configuration. Thanks and Regards Arqum Hashmi
________________________________ From: Tomas Kana <kana at seznam.cz> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Sent: Wednesday, February 8, 2012 3:08 AM Subject: Re: [Wien] help required Dear Arqum Hashmi, In my opinion, the rotation is usually identity which means a unity matirx and you manily need to determine the translation vector that shifts the spin-up atoms to spin-down atoms.? Like in BCC Chromium: 1 0 0? 0.5 0 1 0? 0.5 0 0 1? 0.5 Regards Tomas K. ------------ P?vodn? zpr?va ------------ Od: arqum hashmi <arqumhashmi at yahoo.com> P?edm?t: Re: [Wien] help required Datum: 08.2.2012 11:07:24 ---------------------------------------- Thanks Sir, but i am asking about that matrices which appears in AFM calculation. how i define that matrices?symmetry operation (rotation + translation vector)? which converts spin up into dn???????????????? what is the method to?find the proper symetry operation matrices for any case? thanks and regards Arqum Hashmi ________________________________ From: Ghosh SUDDHASATTWA <ssgh...@igcar.gov.in> To: 'A Mailing list for WIEN2k users' <wien at zeus.theochem.tuwien.ac.at> Sent: Wednesday, February 8, 2012 6:44 PM Subject: Re: [Wien] help required ? Change the equivalent atoms to inequivalent by changing it as Cr1 and Cr2 in the supercell struct file. Copy the supercell struct file into the struct file. Then define the spins of atoms in instgen_lapw.? ? Cheers? ? ? ________________________________ ? From:wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of arqum hashmi Sent: Wednesday, February 08, 2012 12:16 PM To: A Mailing list? for WIEN2k? users Subject: [ Wien ] help required? ? Dear users i am new user of wien2k.i want to calculate AFM calculation.i read already about BCC Cr but that is very simple case. But i dn't know how to find the proper symetry operation matrices for any case?? My structure is Rohmbohedral and when i made supercell now it is hexagonal then now how can i give proper symmetry operation which converts spin up into dn???? Please guide me about this or tell me about any literature which explains symmetry operation (rotation + translation vector) which transforms the spin-up into the spin-dn atom.? i will be very thankful to you. Best Regards Arqum Hashmi? ?? ? _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/f34aa09e/attachment.htm>
