[Wien] help required

[Tomas Kana]

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. 
 
------------ Původní zpráva ------------
Od: arqum hashmi <arqumhashmi at yahoo.com>
Předmět: 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 <ssghosh at 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  
      
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