[Pw_forum] Non cubic structures

[Nicola Marzari]

b/a is a ratio between lengths - so units do not matter.

Can you stop your annoying posts, now ?

				nicola


Srijan Kumar Saha wrote:
> 
> 
> 
>    Dear Users,
>   
>    I think there is one error in the letter of Miguel MartÃnez Canales.
>    He wrote :
> 
>    ibrav= 8, celldm(1)=a, celldm(2)=b/a, celldm(3)=c/a,
> 
>     nat = 20 , ntyp = 3
> 
> 
>      I think the corrected one should be :
> 
>     ibrav= 8, celldm(1)=a (here 'a' is in Bohr Unit (alat)),
>  
>     celldm(2)=b/a (but here 'a' should be in Angstrom unit) 
>   
>     Am I right Miguel??????????

> 


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Prof Nicola Marzari   Department of Materials Science and Engineering
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