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.flo...@kcl.ac.uk, an.flo...@gmail.com > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum@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 <itlinkstoni...@gmail.com> > Subject: [Pw_forum] Issue while executing QE-5.0 GPU > To: PWSCF Forum <pw_forum@pwscf.org> > Message-ID: > < > cafq537n-5xjcmtqabebaoqfe3wmxci9jwv-l55fzaxfjlrg...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20141017/b864e65e/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 87, Issue 17 > **************************************** > -- 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.flo...@kcl.ac.uk, an.flo...@gmail.com
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