PDOS List

[Maricarmen]

Ciao Marcella,

Thank you very much for your quick answer. I guess I'll stick with the
different kinds approach then, cumbersome as it might be in my
particular case.
Cheers,

Maricarmen


On 8 déc, 14:45, marci <marc... at pci.uzh.ch> wrote:
> Hi Maricarmen,
>
> at the moment the option of giving different lists in the same PDOS
> calculation is not implemented.
> If you repeat the keyword LIST, the atoms are simply added to the same
> list, and the PDOS of the full list is calculated.
> As you said, the workaround would be to assign different kinds to the
> atoms.
> The generalization to more than one list of atoms can be added if
> really needed.
> cheers
> Marcella
>
> On Dec 8, 2:23 pm, Maricarmen <gris... at cemes.fr> wrote:> Hello everyone,
>
> > I'm running a DFT/QS energy calculation with rather big cells (up to
> > 68 atoms) and I need to have the PDOS for some (16) particular atoms
> > individually. I tried PDOS%LIST, but if I give it the indexes of all
> > 16 atoms I want to have the PDOS for it would add them all to a single
> > total PDOS file, and I need it to be an individual atom PDOS. This is
> > an extract of my input file:
>
> >      &PRINT
> >        &PDOS
> >          LIST 2 3 11 12 19 20 28 29 36 37 45 46 53 54 62 63
> >          NLUMO 32
> >        &END PDOS
> >      &END PRINT
>
> > I get the same result by using the keyword several times, like this:
>
> >      &PRINT
> >        &PDOS
> >          LIST 2
> >          LIST 3
> >          LIST 11
> >          LIST 12
> >          LIST 19
> >          LIST 20
> >          LIST 28
> >          LIST 29
> >          LIST 36
> >          LIST 37
> >          LIST 45
> >          LIST 46
> >          LIST 53
> >          LIST 54
> >          LIST 62
> >          LIST 63
> >          NLUMO 32
> >        &END PDOS
> >      &END PRINT
>
> > Is there a _smart_ way to get the PDOS for each individual atom listed
> > without having to run the calculation on a one_by_one basis?
> > I'm aware of the possibility of defining each atom as a different
> > kind, but given that they're so many (68 atoms is my smaller cell,
> > going up to 272 atoms) I thought asking here first would worth the
> > while.
> > Thanks in advance.
>
> > Maricarmen