[Pw_forum] rVV10 calculations in espresso 5.1

[Andrea Floris]

Thank you very much Paolo,
Best
Andrea





> The correct DFT label for rVV10 is "rVV10", not "vv10". By
> setting "vv10", all you get is the nonlocal part, with no
> other XC contributions. The output is misleading:
>      Exchange-correlation      = VV10 ( 0  0  0  0 3)
> but the four 0's mean respectively "no exchange", "no correlation",
> "no gradient correction to exchange", "no grad. corr. to correlation".
> In the svn version there is a further check to prevent this kind of
> misunderstanding, but it was added only recently.
>
> Paolo
>
> On Thu, 2014-10-16 at 12:03 +0100, Andrea Floris wrote:
> > Dear quantum-ESPRESSO users,
> >
> >
> > I am running some calculations with espresso 5.1 and the van der
> > Waals
> > rVV10 functional.
> >
> >
> > First, with the program:
> >
> >
> > generate_rVV10_kernel_table.x
> >
> >
> >
> >
> > I generated the universal file:
> >
> >
> > rVV10_kernel_table
> >
> >
> >
> >
> >
> >
> >
> > Then I tried  three systems up to now,
> >
> > 1. two water molecules  (insulating)
> > 2. a surface with some organic molecules on top (insulating). This is
> > the system I am actually interested in.
> > 3. graphite, with  some smearing
> >
> >
> > In the first two cases
> > the energy seems to reach convergence but then
> > suddenly the scf accuracy increases , like this
> >
> >
> > estimated scf accuracy    <       0.06260677 Ry
> >      estimated scf accuracy    <       0.04294545 Ry
> >      estimated scf accuracy    <       0.02031181 Ry
> >      estimated scf accuracy    <       0.01888999 Ry
> >      estimated scf accuracy    <       0.01019674 Ry
> >      estimated scf accuracy    <       0.00222739 Ry
> >      estimated scf accuracy    <       0.00317661 Ry
> >      estimated scf accuracy    <       0.00370097 Ry
> >      estimated scf accuracy    <       0.00396386 Ry
> >      estimated scf accuracy    <       0.00018021 Ry
> >      estimated scf accuracy    <       1.54950129 Ry
> >      estimated scf accuracy    <       1.54973018 Ry
> >      estimated scf accuracy    <       1.54679045 Ry
> >
> >
> >
>
> > ...and so on and does not converge after 100 steps. I tried to reduce
> > the mixing to 0.1, or even smaller, without any effect. (see
> > attachments)
> >
> >
> > For the more complex surface+molecules system, the behaviour is
> > similar.
> >
> >
> > For the graphite with some smearing, the eigenvectors of the
> > Hamiltonian fail to converge in the diagonalization process. (see
> > attachment)
> >
> >
> > I would appreciate some help to ascertain if:
> >
> >
>
> >
>
>
>
>
> > 1.  I am doing something wrong somewhere?
> > 2. there is an issue in the convergence of rVV10 with insulators?
> > 3. is there a (different) issue with rVV10 and smearing?
> >
> >
> > I am aware that water calculations with rVV10 have been successfully
> > performed, so I would  appreciate very much your suggestions.
> >
> >
> > Thanks
> >
> >
> > Best,
> > Andrea
> >
> >
> > --
> >  Dr Andrea Floris
> >  Research Associate
> >  King's College London
> >  Strand, London WC2R 2LS
> >  United Kingdom
> >  Phone: +44 (0) 207 848 2064
> >  Fax    : +44 (0) 207 848 2420
> >  Location:  Strand Building, 4th floor, Room 4.02
> >  Emails: andrea.floris at kcl.ac.uk, an.floris at gmail.com
> >
> > _______________________________________________
> > 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
>
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 17 Oct 2014 09:57:29 +0530
> From: Nisha Agrawal <itlinkstonisha at gmail.com>
> Subject: [Pw_forum] Issue while executing QE-5.0 GPU
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAFq537n-5xjcMtqABeBAoQfE3WMxci9JWv-L55FzaxFjLRGh9g at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi,
>
>
> I installed Quantam Espresso GPU v14.03.0, Intel compilers 13.0 and Intel
> MKL 11.0. We have NVIDIA GPU M2090 cards. The issue which I am facing is,
> for small input data it runs well, while
> for big input data it got terminated with the following error.  Did I
> missed any compilation flag?
> Does the  Quantam Espresso GPU v14.03.0 works well with INtel compiler.
> Please help
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
>
> libmkl_avx.so      00002AB729DF919A  Unknown               Unknown  Unknown
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
>
> libmkl_avx.so      00002B3B05DF919A  Unknown               Unknown  Unknown
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
>
> libmkl_avx.so      00002B5549DF919A  Unknown               Unknown  Unknown
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> End of Pw_forum Digest, Vol 87, Issue 17
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>



-- 
 Dr Andrea Floris
 Research Associate
 King's College London
 Strand, London WC2R 2LS
 United Kingdom
 Phone: +44 (0) 207 848 2064
 Fax    : +44 (0) 207 848 2420
 Location:  Strand Building, 4th floor, Room 4.02
 Emails: andrea.floris at kcl.ac.uk, an.floris at gmail.com
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