On Apr 29, 2010, at 19:25 , marsamos at democritos.it wrote:
>> and the only cases are the ones in this list 'dft_shortname'
>> Is it correct ?
no, these cases are allowed:
! dft is the exchange-correlation functional, described by
! any nonconflicting combination of the following keyword
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 'p
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.
>
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, w
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 ca
