[gpaw-users] gpaw-setup
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Sat Dec 18 20:33:08 CET 2010
Hi,
Nichols A. Romero wrote:
> 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.
>
it's not much worth from scientific point of view (maybe one can still
discuss how much
of binding comes from overlap of densities in such systems), but still worth
from numerical point of view (how the setups perform) - so i'm trying to
reproduce the PBE values
(used vasp references from the paper, which are also uncertain. It's
surprisingly hard to get results from other codes like elk or fleur).
Marcin
> 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
>>
>
>
--
***********************************
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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