[Pw_forum] Building a chain

[Eyvaz Isaev]

Hi, 

Presumably, you should use the simple tetragonal
lattice (ibrav=6), but not triclinic.

Bests,
Eyvaz.

--- Lucas Fernandez Seivane <quevedin at gmail.com>
wrote:

> Hi friends of the list.
> 
> I amt trying to simulate a linear chain (single atom
> for the moment, and I
> put the following input. I put the following input:
> 
> &system
> ibrav= 14,
> a=2.80, b=12, c=12,
> cosab=0.0, cosbc=0.0,cosac=0.0
> 
> Is this correct? Since PWSCF takes advantages of yhe
> symmetries, I don't
> know if I am doing 'the best' election for the
> ibrav.
> 
> 
> Best wishes
> 



		
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