[Pw_forum] About supercell App.

[Ngoc Linh Nguyen]

mohsen modaresi wrote:
> Hi every body
> I read all discussion about 'super cell' generation, But i can't 
> understand.
> In 2009 there is a discussion about supercell generation and any body 
> refferd to PHON code, But i could'nt install PHON.
PHON is used when you want to consider the more complicated structure, 
but it's not the only way.
> Is there any why to determine the parameters? 
You mean "Is there any ways to determine the parameters?" ?
of course, Yes. Let refer the previous question "calculation the cell 
parameters in crystals" in forum.

> for example could you explain this part of a SCF calculation for 
> Pt-H2-Pt chain.
>       ibrav=8,
>       celldm(1)=18.0,------>This
>       celldm(2)=1.0,--------->This
>       celldm(3)=2.21412992, ----->  This
>       ...
> ATOMIC_POSITIONS {angstrom}
> Pt    0.000    0.000   0.000----->and this
> Pt    0.000    0.000   2.410----->and this
> Pt    0.000    0.000   4.820----->and this
> Pt    0.000    0.000   7.230----->and this
> H     0.000    0.000   8.900----->and this
> H     0.000    0.000   9.780----->and this
> Pt    0.000    0.000  11.450----->and this
> Pt    0.000    0.000  13.860----->and this
> Pt    0.000    0.000  16.270----->and this
> Pt    0.000    0.000  18.680----->and this
> suppose we want to change (Pt--->Cu) how can i get new parameters?
With a simple orthorhombic lattice, you need the value of lattice 
constant of Cu, and estimate the celldm(1), celldm(2), and celldm(3) of 
unit cell from that value.

Let do similarly to Pt but for Cu values

Good luck

Linh

> Thanks so much for your answers
> Mohsen Modarsei
> M.Sc student of solid state physics\
> Ferdowsi University of Mashhad 
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