[gpaw-users] PAW for Sb element

[Marcin Dulak]

Hi,

i have a Sb setup parameters ready for more tests.
Please see instructions in this post 
(https://listserv.fysik.dtu.dk/pipermail/gpaw-users/2010-December/000583.html) 
how to generate the setup,
and use the following parameters:
 'Sb': {'core': '[Kr]',   'rcut': [2.18, 2.33, 2.26],
        'vbar': ('f', 2.21), 'rcutcomp': 2.18,
        'filter': (0.61, 1.80)},

As tests,  I have calculated (sc, diamond, fcc, bcc) PBE bulk structures 
(not the Antimony exp. structure)
with grid spacing of 0.08, and obtained lattice constants error < 0.2 % 
and bulk modulus error < 1.2% (fcc structure),
compared to the following vasp results (run with PREC = high):
system  Sb , code vasp , crystal_structure sc , xc PBE , kpts [15, 15, 
15] ,  width 0.1 , nbands 22 , k1k2k3 3375 , epa -4.070372 , B 
55.4164167917 , lattice_constant 3.10696164885
system  Sb , code vasp , crystal_structure diamond , xc PBE , kpts [13, 
13, 9] ,  width 0.1 , nbands 45 , k1k2k3 1521 , epa -3.809961 , B 
31.2931196656 , lattice_constant 6.99216292734
system  Sb , code vasp , crystal_structure fcc , xc PBE , kpts [15, 15, 
11] ,  width 0.1 , nbands 30 , k1k2k3 2475 , epa -3.8024645 , B 
59.7258499422 , lattice_constant 4.78754600072
system  Sb , code vasp , crystal_structure bcc , xc PBE , kpts [15, 15, 
15] ,  width 0.1 , nbands 30 , k1k2k3 3375 , epa -3.88652 , B 
59.14015907 , lattice_constant 3.78780877089
The bulk structures can be calculated with gpaw easily as described at 
https://wiki.fysik.dtu.dk/gpaw/tutorials/lattice_constants/lattice_constants.html
I made also some tests of Sb oxides (from that tests it seems to be 
necessary to include d states in the valence; note that vasp does not do 
that), but the scripts are too messy and the reference values
(calculated with http://elk.sourceforge.net/) to uncertain to report 
them here.
Let me know if you find any tests that show how accurate the setup is, i 
will put the tests into the gpaw tests directory.

Marcin

Leandro Moreira de Campos Pinto wrote:
> Hi,
>
> I tried to run a calculation including Sb atoms and I got the  
> following error message: "RuntimeError: Could not find paw.PBE-setup  
> for "Sb"."
>
> How could I solve this?
>
> Best regards,
>
> leandro
>
>
>   

-- 
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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

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