[gpaw-users] lcao atomization energies

[Ask Hjorth Larsen]

Hi

2012/5/2 Marcin Dulak <Marcin.Dulak at fysik.dtu.dk>:
> Hi,
>
> dx.doi.org/10.1103/PhysRevB.80.195112 reports CO2 atomization energy error
> (lcao(dzp) - fd) around 0.8 eV (FIG. 3).
> Current dzp basis set seem to give different results -(17.748-17.950) = ~0.2
> eV.
> Minus sign above in front is due to different sign convention used: ase
> cmdline uses the more common: atomization
> energy(molecule)=energy(atoms)-energy(molecule).
> mpiexec gpaw-python `which ase` gpaw molecule CO2 --atomize
> --unit-cell='12.00,12.01,12.02' -l -p
> xc=PBE,h=0.14,width=0.0,fixmom=True,basis=dzp,mode=lcao -t dzp
> mpiexec gpaw-python `which ase` gpaw molecule CO2 --atomize
> --unit-cell='12.00,12.01,12.02' -l -p
> xc=PBE,h=0.14,width=0.0,fixmom=True,basis=dzp -t fd
> mpiexec gpaw-python `which ase` gpaw molecule CO2 --atomize -t dzp -s
> mpiexec gpaw-python `which ase` gpaw molecule CO2 --atomize -t fd -s
> Is it to be expected?
>
> Best regards,
>
> Marcin

The change does not surprise me as the basis set parameters have
changed at least somewhat in between.  Do I understand that the error
is significantly smaller now?  If so that's very nice.  CO2 was one of
the quite nasty ones.  (I cannot run the command because of IOError:
[Errno 2] No such file or directory: 'molecule-dzp.json'.)

Best regards
Ask