[gpaw-users] gpaw-setup
Nichols A. Romero
naromero at alcf.anl.gov
Fri Dec 17 19:54:18 CET 2010
Reproducing the bulk lattice constants of close-shell systems like
He, Ne, Ar, and Kr is not worth it IMO. In a pure LDA, GGA
calculation there is basically *nothing* holding these solids together
since its all vdW forces.
Is vbar the local potential? It looks like it is being set to the f channel?
----- Original Message -----
> Hi,
>
> i have the whole new set of rare gas atom setups.
> The main difference compared to He, Ne, Ar and Kr already available is
> reduced eggbox (and the new setups are unfortunately a bit more hard),
> still to mention that i have doubts about especially the new Ne and Xe
> (based on some tests that I don't believe much because of uncertainty
> of
> reference values).
> The new setups (as the old ones) seem to reproduce the binding
> energies
> from http://dx.doi.org/10.1021/jp060231d but require extreme large
> boxes
> and fine grid (still i'm not sure if i reduced the grid to decrease
> the
> eggbox sufficiently) to converge the results so these tests are not
> really feasible.
> The new setups reproduce the lattice constant values from
> http://pubs.acs.org/doi/full/10.1021/jp106469x (vasp) within < 0.5 %,
> but the new Ne seems very bad and gives ~ 3% error.
> The bulk structures can be calculated with gpaw easily as described at
> https://wiki.fysik.dtu.dk/gpaw/tutorials/lattice_constants/lattice_constants.html
> If you want to calculate this fcc bulks you need to use grid spacing <
> 0.08 and tighten the SCF (see
> https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#accuracy-of-the-self-consistency-cycle):
> {'eigenstates': 1.0e-12,
> 'bands': 'occupied'}
> To generate new setups:
> - install a development version of gpaw:
> https://wiki.fysik.dtu.dk/gpaw/devel/developer_installation.html#developer-installation
> - put the following in
> https://svn.fysik.dtu.dk/projects/gpaw/trunk/gpaw/atom/configurations.py
> 'He': {'rcut': [1.10, 0.93, 1.00],
> 'vbar': ('poly', 0.88), 'rcutcomp': 0.99,
> 'filter': (0.36, 1.74)},
> 'Ne': {'core': '[He]', 'rcut': [1.36, 1.48, 1.54],
> 'vbar': ('f', 1.38), 'rcutcomp': 1.34,
> 'filter': (0.64, 1.67)},
> 'Ar': {'core': '[Ne]', 'rcut': [1.75, 1.70, 1.64],
> 'vbar': ('f', 1.52), 'rcutcomp': 1.50,
> 'filter': (0.56, 1.83)},
> 'Kr': {'core': '[Ar]3d', 'rcut': [1.93, 2.02, 2.06],
> 'vbar': ('f', 1.96), 'rcutcomp': 2.02,
> 'filter': (0.53, 1.70)},
> 'Xe' : {'core': '[Kr]4d', 'rcut': [2.27, 2.40, 2.24],
> 'vbar': ('f', 1.96), 'rcutcomp': 2.01,
> 'filter': (0.63, 1.66)},
> 'Rn': {'core': '[Xe]4f5d', 'rcut': [2.13, 2.29, 2.31],
> 'vbar': ('f', 1.96), 'rcutcomp': 2.02,
> 'filter': (0.62, 1.69)},
> - follow description at
> https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#exchange-correlation-functional
> to generate the setups, e.g:
> gpaw-setup -f PBE He Ne Ar Kr Xe Rn
> To use the new setups see the thread
> https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2010-December/000561.html
> to set the GPAW_SETUP_PATH
> Let me know if you find any tests that show how accurate the new (and
> old) setups are, i will put the tests into the gpaw tests directory.
>
> Best regards,
>
> Marcin
>
> Duy Le wrote:
> > Thank you. Yeah, I would like to have all noble gases in the
> > beginning. After facing the problem with the setup, I tackle the
> > problem with an alternative way. For this project, I think I am okie
> > with everything now.
> >
> > For future, I think it is good for me to have those setup. So I am
> > still interested in testing those potentials.
> >
> > Best regards and have great Holidays
> >
> > --------------------------------------------------
> > Duy Le
> > PhD Student
> > Department of Physics
> > University of Central Florida.
> >
> > "Men don't need hand to do things"
> >
> >
> > On Wed, Nov 24, 2010 at 8:23 AM, Marcin Dulak
> > <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>>
> > wrote:
> >
> > Hi,
> >
> > i will write back at the end of the next week (with CC to the
> > mailing list) - after my holidays.
> > Do you need all noble gases - i think that the current setups
> > for
> > them were not tested much,
> > and I have new setups for them, so if you need all of them can
> > you
> > also test all of them (Ne, Ar, Kr, Xe, Rn)?
> > I mean first it would be nice to reproduce more or less
> > all-electron binding distance/energy results for vdw dimers
> > (the heaviest one i found is Xe2
> > http://onlinelibrary.wiley.com/doi/10.1002/chem.200390168/abstract
> > - made with BP functional,
> > and the light ones like
> > http://pubs.acs.org/doi/full/10.1021/jp060231d
> > http://pubs.acs.org/doi/full/10.1021/ct800522r
> > http://link.aps.org.globalproxy.cvt.dk/doi/10.1103/PhysRevB.78.045116
> > ), then make some tests with difficult elements (like F, N
> > for example
> > http://link.aps.org.globalproxy.cvt.dk/doi/10.1103/PhysRevB.75.205131).
> > After move to the properties that you are interested in.
> > The best would be if the test scripts are put in
> > https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/gpaw/test
> > after.
> > I can participate in the tests.
> >
> > Marcin
> >
> > Duy Le wrote:
> >
> > Thank you for the note. I really need Xe and Rn potentials.
> > I
> > am willing to test them if I am able to generate them or
> > have
> > them.
> > --------------------------------------------------
> > Duy Le
> > PhD Student
> > Department of Physics
> > University of Central Florida.
> >
> > "Men don't need hand to do things"
> >
> >
> > On Sat, Nov 20, 2010 at 5:53 AM, Marcin Dulak
> > <Marcin.Dulak at fysik.dtu.dk
> > <mailto:Marcin.Dulak at fysik.dtu.dk>
> > <mailto:Marcin.Dulak at fysik.dtu.dk
> > <mailto:Marcin.Dulak at fysik.dtu.dk>>> wrote:
> >
> > Hi,
> >
> >
> > Duy Le wrote:
> >
> > Dear all,
> >
> > https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
> > Is there any specific reason for not providing
> > premade
> > setup
> > for some elements? For example Xe, Rn, Hg, Sb, Te...
> >
> > Te is available in
> > http://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.6.6300.tar.gz
> > Others have not been tested enough to be distributed (Rn
> > not even
> > tried).
> > Anyway one should always before starting a new project
> > test
> > relevant properties even for the EXISTING GPAW setups
> > against
> > some, in principle, accurate codes like wien2k, fleur,
> > elk,
> > etc-
> > and i don't mean standard bulk properties tests here.
> > In this way we could become aware of problems and improve
> > the
> > setups if necessary and possible.
> >
> > Best regards,
> >
> > Marcin
> >
> >
> > --------------------------------------------------
> > Duy Le
> > PhD Student
> > Department of Physics
> > University of Central Florida.
> >
> > "Men don't need hand to do things"
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > <mailto:gpaw-users at listserv.fysik.dtu.dk>
> > <mailto:gpaw-users at listserv.fysik.dtu.dk
> > <mailto:gpaw-users at listserv.fysik.dtu.dk>>
> >
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> >
> >
> > -- ***********************************
> >
> > Marcin Dulak
> > Technical University of Denmark
> > Department of Physics
> > Building 307, Room 229
> > DK-2800 Kongens Lyngby
> > Denmark
> > Tel.: (+45) 4525 3157
> > Fax.: (+45) 4593 2399
> > email: Marcin.Dulak at fysik.dtu.dk
> > <mailto:Marcin.Dulak at fysik.dtu.dk>
> > <mailto:Marcin.Dulak at fysik.dtu.dk
> > <mailto:Marcin.Dulak at fysik.dtu.dk>>
> >
> > ***********************************
> >
> >
> >
> > --
> > ***********************************
> >
> > Marcin Dulak
> > Technical University of Denmark
> > Department of Physics
> > Building 307, Room 229
> > DK-2800 Kongens Lyngby
> > Denmark
> > Tel.: (+45) 4525 3157
> > Fax.: (+45) 4593 2399
> > email: Marcin.Dulak at fysik.dtu.dk
> > <mailto:Marcin.Dulak at fysik.dtu.dk>
> >
> > ***********************************
> >
> >
>
> --
> ***********************************
>
> Marcin Dulak
> Technical University of Denmark
> Department of Physics
> Building 307, Room 229
> DK-2800 Kongens Lyngby
> Denmark
> Tel.: (+45) 4525 3157
> Fax.: (+45) 4593 2399
> email: Marcin.Dulak at fysik.dtu.dk
>
> ***********************************
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
--
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441
More information about the gpaw-users
mailing list