[gpaw-users] Funny electronic band structure

[Jussi Enkovaara]

Hi Dario,
could you be a bit more specific what's wrong with the band stucture 
(preferrably with a picture of correct / incorrect one), e.g are some 
bands fine but others not?

In principle, your script below looks fine, but could you also provide 
the full scripts for SCF and band structure calculations?

Best regards,
Jussi Enkovaara

On 2015-02-03 00:38, Darío Fdez-Pello Lois wrote:
> Dear all,
>
> My question is related to the calculation of the electronic band structure
> of molybdenum, which I was successfully able to reproduce both using a full
> potential code (ELK) and a plane wave one (Quantum Espesso). Unfortunately,
> the same doesn't happen when I use GPAW (with PW mode) resulting a quite
> different structure.
> Here are the relevant (I guess) lines, of course the obligatory parameter's
> convergence were peviouslly done:
>
> [ ... ]
> mo=BodyCenteredCubic(size(N,N,N),symbol='Mo',latticeconstant=a)
> mo.calc = GPAW(mode=PW(ecut),
>        xc='PBE',
>        kpts={'size'(k,k,k),'gamma': True},
>        setups={'Mo': '6'},
>        occupations=MethfesselPaxton(0.01),
>        mixer=Mixer(0.1, 1, 100),
>        txt='bulk.txt')
> [ ... ]
>
> thereafter I run the band structure script similar to the one given in the
> tutorial (with obvious changes: bcc instead of fcc, etc.)
>
> I am very confused at this point and I hope some of you would kindly give
> me some insight.
>
> Best,
>
>    Darío.
>
>
>
>
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