[Pw_forum] xc functional, again..

iori at theory.polytechnique.fr iori at theory.polytechnique.fr
Thu Apr 29 18:55:46 CEST 2010


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
>>
>>
>>
>> _______________________________________________
>> 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
>
> ----------------------------------------------------------------
> This message was sent using IMP, the Internet Messaging Program.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


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






More information about the users mailing list