[Wien] Input of structure of random alloy in Wien2k

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

I have generated a structure of a random alloy of Co-Fe of a fixed
composition. I want to input the structure of this alloy in Wien2k with the
same lattice vectors and the atomic positions given below 

 

Can in any way we can do it in Wien2k? 

It is suggested that VASP can do it but I want to make sure how it could be
possible in Wien2k.  

 

Lattice parameters 

4.53 0.00 0.00

0.00 4.53 0.00

0.00 0.00 4.53

-1.00 0.00 1.00 lattice vector

-1.00 1.00 -1.00 lattice vector

-1.00 -2.00 -1.00 lattice vector 

 

Atomic positions 

 

-1.50 0.50 -0.50 Co

-2.00 -1.00 -1.00 Fe

-1.50 -0.50 -0.50 Fe

-1.00 0.00 0.00 Co

-1.50 -1.50 -0.50 Co

-2.00 0.00 -1.00 Co

-2.50 -0.50 -0.50 Fe

-2.00 0.00 0.00 Co

-2.50 -1.50 -0.50 Co

-2.00 -1.00 0.00 Co

-1.50 -0.50 0.50 Co

-3.00 -1.00 -1.00 Co

 

Any suggestions would be very helpful.

Regards 

Suddhasattwa 

 

 

 

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[Wien] Input of structure of random alloy in Wien2k

[Gregory Pomrehn]

ATAT at WIEN also has a nice interface to generate case.struct files from ATAT
generated structures.
http://amadm.unileoben.ac.at/software.html
http://dx.doi.org/10.1016/j.cpc.2010.01.003

Greg


2011/9/8 Ghosh SUDDHASATTWA 

>  Dear Wien2k users, 
>
> I have generated a structure of a random alloy of Co-Fe of a fixed
> composition. I want to input the structure of this alloy in Wien2k with the
> same lattice vectors and the atomic positions given below 
>
> ** **
>
> Can in any way we can do it in Wien2k? 
>
> It is suggested that VASP can do it but I want to make sure how it could be
> possible in Wien2k.  
>
> ** **
>
> Lattice parameters 
>
> 4.53 0.00 0.00
>
> 0.00 4.53 0.00
>
> 0.00 0.00 4.53
>
> -1.00 0.00 1.00 lattice vector
>
> -1.00 1.00 -1.00 lattice vector
>
> -1.00 -2.00 -1.00 lattice vector 
>
> ** **
>
> Atomic positions 
>
> ** **
>
> -1.50 0.50 -0.50 Co
>
> -2.00 -1.00 -1.00 Fe
>
> -1.50 -0.50 -0.50 Fe
>
> -1.00 0.00 0.00 Co
>
> -1.50 -1.50 -0.50 Co
>
> -2.00 0.00 -1.00 Co
>
> -2.50 -0.50 -0.50 Fe
>
> -2.00 0.00 0.00 Co
>
> -2.50 -1.50 -0.50 Co
>
> -2.00 -1.00 0.00 Co
>
> -1.50 -0.50 0.50 Co
>
> -3.00 -1.00 -1.00 Co
>
> ** **
>
> Any suggestions would be very helpful.
>
> Regards 
>
> Suddhasattwa 
>
> ** **
>
> ** **
>
> ** **
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Input of structure of random alloy in Wien2k

[Yundi Quan]

If I were you, I would do the following.
First, find out alpha, beta, gamma according to your lattice vectors by
using cos(alpha)=(b vector dot product c vector) divided by {( modulus of b
vector) times (modulus of c vector)}.
In wien2k, choose P1 symmetry. Input a,b,c and alpha,beta, gamma and atomic
positions. If your atomic positions are given in Cartesian coordinate, you
might also need to rewrite them in terms of lattice vectors.
Then, run init_lapw.
In x nn and symmetry, WIEN2k will help you find equivalent positions and
symmetry which can save your computation time.

Yundi




2011/9/8 Ghosh SUDDHASATTWA 

>  Dear Wien2k users, 
>
> I have generated a structure of a random alloy of Co-Fe of a fixed
> composition. I want to input the structure of this alloy in Wien2k with the
> same lattice vectors and the atomic positions given below 
>
> ** **
>
> Can in any way we can do it in Wien2k? 
>
> It is suggested that VASP can do it but I want to make sure how it could be
> possible in Wien2k.  
>
> ** **
>
> Lattice parameters 
>
> 4.53 0.00 0.00
>
> 0.00 4.53 0.00
>
> 0.00 0.00 4.53
>
> -1.00 0.00 1.00 lattice vector
>
> -1.00 1.00 -1.00 lattice vector
>
> -1.00 -2.00 -1.00 lattice vector 
>
> ** **
>
> Atomic positions 
>
> ** **
>
> -1.50 0.50 -0.50 Co
>
> -2.00 -1.00 -1.00 Fe
>
> -1.50 -0.50 -0.50 Fe
>
> -1.00 0.00 0.00 Co
>
> -1.50 -1.50 -0.50 Co
>
> -2.00 0.00 -1.00 Co
>
> -2.50 -0.50 -0.50 Fe
>
> -2.00 0.00 0.00 Co
>
> -2.50 -1.50 -0.50 Co
>
> -2.00 -1.00 0.00 Co
>
> -1.50 -0.50 0.50 Co
>
> -3.00 -1.00 -1.00 Co
>
> ** **
>
> Any suggestions would be very helpful.
>
> Regards 
>
> Suddhasattwa 
>
> ** **
>
> ** **
>
> ** **
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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