[Pw_forum] dexx is negative also with gaupbe

[Tiana Davide]

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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://pwscf.org/pipermail/pw_forum/attachments/20151126/77d951e3/attachment-0001.html

------------------------------

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

End of Pw_forum Digest, Vol 100, Issue 24
*****************************************