You cannot do that
Paolo
From: pw_forum-boun...@pwscf.org on behalf of
plgong
Sent: Saturday, April 11, 2015 03:16
To: pw_forum
Subject: [Pw_forum] xc functional
Dear pwscf_users,
Can anyone know that how to Simultaneously use two konds of xc
Dear pwscf_users,
Can anyone know that how to Simultaneously use two konds of xc functional,
such as M06l and PBEsol.
Do I need to produce them by which software?
Truely
PL Gong
--
Addr: Institute of Solid State Physics, Chinese Acad
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
Hi Y Fang,
you have to add
input_dft = "PBEsol"
to the SYSTEM namelist.
the source code controlling this part is in
Modules/functionals.f90
Modules/input_parameters.f90
hope it helps
andrea
> Hey;
>Anyone know how to control the xc functional used in the
>scf calculation?I cant find t
Hey;
Anyone know how to control the xc functional used in the scf calculation?I
cant find the variable in the input to adjust this.And where are the file in
the source code that describe different functionals,we want to change pbe to
pbesol if possible.
Thank you!
