[ase-users] vdW-DFT in ABINIT

[Jens Jørgen Mortensen]

On 02/12/2016 10:14 AM, Filip Formalik wrote:
> Thank you, but how would "ixc" which is some LDA would help? Maybe you 
> were thinking about "vdw-xc=5"?

OK, but vdw-xc=5 is illegal syntax in Python, so we would have to use 
something like vdw_xc=5 and convert that to "vdw-df 5" in the input file 
for Abinit.  Would that work?

Jens Jørgen

PS: Please reply to the ase-users list!

>
> On Fri, Feb 12, 2016 at 7:48 AM, Jens Jørgen Mortensen 
> <jensj at fysik.dtu.dk <mailto:jensj at fysik.dtu.dk>> wrote:
>
>     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 <tel:%2B48530491468>
>>
>>
>>     _______________________________________________
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>>     ase-users at listserv.fysik.dtu.dk
>>     <mailto:ase-users at listserv.fysik.dtu.dk>
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>
>
>
>
> -- 
> Filip Formalik
> +48530491468

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