[ase-users] vdW-DFT in ABINIT

[Filip Formalik]

I'm not sure, what do you mean by "convert"?

On Fri, Feb 12, 2016 at 10:19 AM, Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
wrote:

> 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>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
>>
>>
>> _______________________________________________
>> ase-users mailing listase-users at listserv.fysik.dtu.dkhttps://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>>
>>
>
>
> --
> Filip Formalik
> +48530491468
>
>
>


-- 
Filip Formalik
+48530491468
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