[Wien] Fw

[tran at theochem.tuwien.ac.at]

Just after having modified case.inst you have to run lstart and dstart 
to generate the antiferromagnetic electron density:
x lstart
x dstart -up [-c]
x dstart -dn [-c]

Then, you can start the calculation with runsp_lapw.

In case.inst you should also make all oxygen atoms non-magnetic by
replacing
2,-2,0.0  N
2,-2,2.0  N
or
2,-2,2.0  N
2,-2,0.0  N
by
2,-2,1.0  N
2,-2,1.0  N

A few years ago we published a paper on PrO2:
http://prb.aps.org/abstract/PRB/v77/i8/e085123

F. Tran

On Fri, 16 Nov 2012, Karima Karim wrote:

> 
> 
> --
> 
> 
> Dear Wien2k users, 
> 
>  
> I
>  want to calculate the Antiferromagnetic for PrO2 I do these  steps :
> 
> 
> I use the supercell ; I find 8Atom  (4Pr and 4O),init _lapw and in case. inst  I changed I make the  spin up and spin dn save (look the case .inst )and I continued I put Kgen 100 and I continued init_lapw   in the  end put  runsp-lapw,this method is correct
> 
> 
> 
>  case .inst  
> Pr
> Xe 4  
> 4, 3,2.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Pr
> Xe 4  
> 4, 3,0.0  N
> 4, 3,2.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,0.0  N
> 5, 2,1.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Pr
> Xe 4  
> 4, 3,2.0  N
> 4, 3,0.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,1.0  N
> 5, 2,0.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> Pr
> Xe 4  
> 4, 3,0.0  N
> 4, 3,2.0  N
> 4,-4,0.0  N
> 4,-4,0.0  N
> 5, 2,0.0  N
> 5, 2,1.0  N
> 6,-1,1.0  N
> 6,-1,1.0  N
> O
> He 3  
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> O
> He 3  
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,0.0  N
> 2,-2,2.0  N
> O
> He 3  
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> O
> He 3  
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,0.0  N
> 2,-2,2.0  N
> ****
> *
> thanks 
> Langue source : espagnol Saisissez du texte, l'adresse d'un site Web ou importez un document à traduire.AnnulerExemple d'utilisation de "" :traduction automatique de Google  
>