Maricarmen gris... at cemes.fr
Tue Dec 8 13:23:50 UTC 2009

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:

         LIST 2 3 11 12 19 20 28 29 36 37 45 46 53 54 62 63
         NLUMO 32
       &END PDOS

I get the same result by using the keyword several times, like this:

         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

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
Thanks in advance.


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