PDOS List

[marci]

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