[gpaw-users] gpaw-setup
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Fri Dec 17 17:25:28 CET 2010
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"
>
> ------------------------------------------------------------------------
>
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>
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>
> -- ***********************************
>
> 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
***********************************
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