[Pw_forum] xc functional, again..

[marsamos at democritos.it]

Dear Fefe, I think so. However it could be (maybe) not difficult to 
make a cocktail and introduce a new dft!

bests

Layla

Quoting iori at theory.polytechnique.fr:

>
> Thanks Layla.
> So, I should set input_dft  with 'dft_shortname' kind, if I understand
> correctly.
> ex: input_dft='pw91' or 'pbesol'
>
> and the only cases are the ones in this list 'dft_shortname'
> Is it correct ?
>
> Thanks a lot,
> ff.
>
>> Dear Fefe, you can look at dft_shortname in file Modules/funct.f90.
>>
>> bests
>>
>> Layla
>>
>>
>> Quoting iori at theory.polytechnique.fr:
>>
>>> Hi all.
>>> Maybe my question have already found an answer here ( that unfortuntely
>>> I
>>> can't find at the moment), so:
>>>
>>> I know I can force pw to use some xc functional, with
>>> input_dft="somefunctional".
>>> In the Modules/functionals.f90 source files I have the list.
>>> But, which is exactly the set of flag I can use to select the
>>> functionals?
>>> and which of them are implemented among the list starting at line 75 in
>>> this source file?
>>>
>>> If some of you already replied to this kind of question, just send me
>>> corresponding link. I will look at that.
>>>
>>> Thanks a lot.
>>> federico iori.
>>>
>>> Dr. Federico Iori, PhD!
>>>
>>> Laboratoire des Solides Irradiés,
>>> Ecole Polytechnique - CEA/DSM, CNRS
>>> 91128 Palaiseau, France
>>>
>>> www.etsf.polytechnique.fr
>>>
>>> phone: +33 (0) 1 69 33 44 85
>>> emails: federico.iori @ polytechnique.edu
>>>        iori.federico @ unimore.it
>>> http://www.pdmodena.it/
>>> http://www.comune.mo.it
>>>
>>>
>>>
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>>
>>
>>
>> --
>> Dr. L. Martin-Samos
>> tel. +39 040 3787 429
>> CNR-DEMOCRITOS and
>> International School for Advanced Studies (ISAS-SISSA)
>> via Beirut 2-4
>> 34151 Trieste Italy
>>
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>
>
> Dr. Federico Iori, PhD!
>
> Laboratoire des Solides Irradiés,
> Ecole Polytechnique - CEA/DSM, CNRS
> 91128 Palaiseau, France
>
> www.etsf.polytechnique.fr
>
> phone: +33 (0) 1 69 33 44 85
> emails: federico.iori @ polytechnique.edu
>        iori.federico @ unimore.it
> http://www.pdmodena.it/
> http://www.comune.mo.it
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Dr. L. Martin-Samos
tel. +39 040 3787 429
CNR-DEMOCRITOS and
International School for Advanced Studies (ISAS-SISSA)
via Beirut 2-4
34151 Trieste Italy

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