[ase-users] vdW-DFT in ABINIT

[Jens Jørgen Mortensen]

On 02/12/2016 10:23 AM, Filip Formalik wrote:
> I'm not sure, what do you mean by "convert"?

If you do something like this:

     calc = Abinit(..., abc=42, ...)

you will get a line with "abc 42" in the input file that ASE writes for 
Abinit. However, this is not allowed:

     calc = Abinit(..., vdw-df=5, ...)

This would be OK:

     calc = Abinit(..., vdw_df=5, ...)

We could then convert all underscores to minuses in the code that 
generates the input file.

Jens Jørgen

>
> On Fri, Feb 12, 2016 at 10:19 AM, Jens Jørgen Mortensen 
> <jensj at fysik.dtu.dk <mailto: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 <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>
>>>
>>>
>>>         _______________________________________________
>>>         ase-users mailing list
>>>         ase-users at listserv.fysik.dtu.dk
>>>         <mailto:ase-users at listserv.fysik.dtu.dk>
>>>         https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>>
>>
>>
>>     -- 
>>     Filip Formalik
>>     +48530491468 <tel:%2B48530491468>
>
>
>
>
> -- 
> Filip Formalik
> +48530491468

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