[Pw_forum] Doubt in celldm(1)

shu xu sxu2 at ncsu.edu
Fri Apr 22 21:00:41 CEST 2011


2a

On Fri, Apr 22, 2011 at 2:59 PM, Padmaja Patnaik <
padmaja_patnaik at yahoo.co.uk> wrote:

>   Hi all
>
> I have a doubt regarding the value of celldm(1) in the input file for a
> supercell calculations. Celldm(1) is the lattice constant value. If I am
> using a supercell constructed by expanding the original lattice constant
> 'a'  2 times in all direction, then what will be the value of celldm(1) now?
> Will it be the original lattice constant 'a' or '2a'?
>
> Thanks in advance
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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>
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