[gpaw-users] GPAW-DACAPO

[Marcin Dulak]

Hi,

i would say that 0.3 eV difference for some systems is something we have 
to accept.
What could be worth trying is to see how much the latest setups change 
the results.
You can see how to generate and use them:
https://listserv.fysik.dtu.dk/pipermail/gpaw-developers/2012-May/002955.html
The latest parameters for Mn, O, and H are:

$ python ${g} -p -l spdfg -w -f RPBE -s H -P 1s,s,p -r 1.0 -F 1.5,0.20
$ python ${g} -p -l spdfg -w -f RPBE -s O -P 2s,s,2p,p,d,d -0 f -r 1.5 -F 1.5,0.20
$ python ${g} -p -l spdfg -w -f RPBE -s Mn -P 4s,s,4p,p,3d,d -r 2.8 -F 1,0

Best regards,

Marcin

On 07/02/12 23:15, Monica Garcia Mota wrote:
> Dear Marcin,
>
> I have noticed that there are differences in binding energies on MnO2 calculated with DACAPO and GPAW codes (similar differences than that we found on RuO2 and IrO2).
>
>         ΔEO(G-D) ΔEOH(G-D) ΔEOOH(G-D)
> MnO2	0.32	  0.00	    -0.08
>
> (GPAW numbers minus DACAPO ones (ΔEO(G-D))
>
> Do you have a feeling about the accuracy of the GPAW setups for Mn?
>
> Thanks in advance for your help,
>
> Regards,
>
> Monica


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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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