[Pw_forum] Question regarding celldm input

[Ben Jawdat]

Ariadna,

Thank you for your response, it is very helpful.

- Ben

On Sat, Oct 4, 2014 at 3:54 PM, Ariadna Blanca Romero <
a.blanca-romero at imperial.ac.uk> wrote:

> For example, if you use ibrav=3 (bcc), you must provide the conventional
> lattice parameter in celldm(1). In case you are running a full relaxation
> you will get at the end the relaxed primitive lattice vectors from which
> you can get the primitive lattice parameter.  You can use the relation
> between the volume of the primitive cell with the  conventional lattice
> parameter to get the latter (Vol (bcc prim cell)=a_conv^3/2. Hope it helps.
>
> Ariadna
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