[gpaw-users] Units of DOS

[Meeri Lembinen]

Hello,

Thank you for the response. I did some mistakes in the calculations and did
not realise it, that is why I got confused. Now the mistake is solved and
yes, the DOS is scaled according to the numbers of atoms in the systems.
But adding the units to the documentation would we welcomed :)

Thank you for all the help!
Meeri Lembinen

2017-02-06 19:07 GMT+02:00 Ask Hjorth Larsen <asklarsen at gmail.com>:

> Hi
>
> It seems to me that the behaviour is correct:
>
> http://dcwww.camd.dtu.dk/~askhl/files/ag-dos-size-consistency.py
> http://dcwww.camd.dtu.dk/~askhl/files/ag-dos-size-consistency.png
>
> This compares the DOS of 1-atom Ag bulk and 8-atom Ag bulk with
> correspondingly halved k-point sampling.
>
> The two graphs are identical if the DOS of the larger system is scaled
> down by a factor of 8 (this is what the plot shows).
>
> The area below the graph is equal to the number of bands used in the
> calculation.
>
> How did you manage to get the exact same result in spite of changing
> the size of one of the systems?
>
> Best regards
> Ask
>
> 2017-02-06 15:13 GMT+01:00 Jens Jørgen Mortensen via gpaw-users
> <gpaw-users at listserv.fysik.dtu.dk>:
> > On 01/27/2017 12:40 PM, Meeri Lembinen via gpaw-users wrote:
> >>
> >> Dear GPAW users,
> >>
> >> I was calculating the DOS using GPAW and was not entirely sure what
> units
> >> are given for a DOS spectra. I calculated spectra for Li crystal with
> >> different sizes and got the exact same result indicating that it is
> already
> >> for a unit volume. Is the unit volume in onströms and the energy in eV?
> >
> >
> > We should write that in our documentation.  How did you calculate the
> DOS?
> >
> > Jens Jørgen
> >
> >>
> >> Looking forward to the response,
> >> Meeri Lembinen
> >>
> >>
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> >
> >
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