PDOS List
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:
&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
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