[Wien] help required

[Ghosh SUDDHASATTWA]

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

 

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