Re: [SIESTA-L] PtN in pyrite calculation

[Engin Deligoz]

Hello,
you are using a block like this:

%block LatticeVectors
           1          0          0
           0          1          0
           0          0          1
%endblock LatticeVectors
 
AtomicCoordinatesFormat  ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
    0.0000    0.0000    0.0000   1
    0.5000    0.5000    0.0000   1
    0.6150    0.8850    0.1150   2
    0.8850    0.3850    0.1150   2
    0.3850    0.3850    0.3850   2
    0.1150    0.8850    0.3850   2
    0.5000    0.0000    0.5000   1
    0.0000    0.5000    0.5000   1
    0.6150    0.6150    0.6150   2
    0.8850    0.1150    0.6150   2
    0.1150    0.6150    0.8850   2
    0.3850    0.1150    0.8850   2
%endblock AtomicCoordinatesAndAtomicSpecies

1: Pt
2: N

Engin Deligoz
Gazi University
Ankara/TURKEY


On Wed, 28 Mar 2007 09:01:59 +0100, bipul rakshit <[EMAIL PROTECTED]> wrote:
> hello siesta user,
>   i am doing the calculation of PtN in pyrite structure......
>   i got the relaxed atomic co-ordinate similar to my input...
>   but the lattice constant and the cell angles are very different.....
>   can any body tell me how to get the things right...
>   here i am sending some file
>   please have a look and tell me....
>   thanks in advance
> 
> 
> 
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