[gpaw-users] lcao atomization energies

[Marcin Dulak]

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

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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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