[Pw_forum] dexx is negative also with gaupbe

[Paolo Giannozzi]

Hard to say. If it happens at the first iteration with exact exchange on:
there is something strange or wrong in input data. If it happens at a later
stage: try to remove ecutfock (you will gain close to zero from reducing it
to 380 from 440)

Paolo

On Fri, Nov 27, 2015 at 4:20 PM, Tiana Davide <davide.tiana at epfl.ch> wrote:

> Dear Paolo
>
> it is a MOF, mil-78.
>
> gamma point, lattice vector a=6.8 b=14.6, c=8,6, alpha=gamma=90, beta=107.5
> 76 atoms, Ce,Y,C,O,H
> tot magnetization 1 (which is related to Ce)_
> nc pseudopotential ecutwfc=115, ecutrho=440, ecutfock=380
> grimme correction activated, vdw_corr='grimme-d2'
>  input_dft='gaupbe',
>  exxdiv_treatment='none'
>  x_gamma_extrapolation = .false.
>
> Many thanks
> Davide
> ------------------------------
>
> Message: 5
> Date: Thu, 26 Nov 2015 18:05:41 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] dexx is negative also with gaupbe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAPMgbCuOUg+OS3YU2Gm8SB7TiCH9MZEAGH0OezzSvv584J7r5g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> What is "your system"?
>
> P.
>
> On Thu, Nov 26, 2015 at 3:39 PM, Tiana Davide <davide.tiana at epfl.ch>
> wrote:
>
> > dear qers
> >
> > Despite I am using gaupbe as hybrid functional thinking it  still give me
> > the error:
> >
> > Error in routine electrons (1):
> >      dexx is negative!   Check that exxdiv_treatment is appropriate for
> > the system
> >
> > is there any way to fix this problem and having a hybrid calculation for
> > my systems?
> > could it be because I am running gamma point calculation?
> >
> > Cheers
> > Davide
> >
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> >
>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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