[ase-users] vdW-DFT in ABINIT

[Jens Jørgen Mortensen]

On 02/10/2016 01:07 PM, Filip Formalik wrote:
> Dear ASE users,
>
> Does anybody can tell me how to use vdW-DFT functional in abinit library?
> In the 'normal' abinit i use vdw-xc 5 commend to properly describe my 
> structure (which is graphite).

Could you perhaps use "ixc=5"?

>
> The second question is how to turn on optimization of the cell with 
> BFGS optimization method?

See here:

https://wiki.fysik.dtu.dk/ase/ase/constraints.html?highlight=strain#the-unitcellfilter-class
https://wiki.fysik.dtu.dk/ase/tutorials/lattice_constant.html#using-the-stress-tensor

Jens Jørgen

>
> Thank you in advance,
> -- 
> Filip Formalik
> +48530491468
>
>
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