[ase-users] vdW-DFT in ABINIT

[Filip Formalik]

It is actually vdw_xc in ABINIT input file. So I think I you helped me.
Thank you very much.
12 lut 2016 2:05 PM "Jens Jørgen Mortensen" <jensj at fysik.dtu.dk> napisał(a):

> 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> 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> 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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