[Pw_forum] xc functional, again..

[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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>
>
>
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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