Sorry, but I don't know about COOP.
I use the block in the fdf and then process the PDOS file with an
utility I wrote myself.
Riccardo
On 10/8/12 10:07 AM, Mehrzad Sasanpoor wrote:
dear sir Riccardo thank you so much for your reply,
I used from from COOP util to generae pdos file, and in this case I have
to choose which orbital of atom I want for pdos, do you think ,I should
explicitly use block pdos in my input file for this situation?
thanks so much for your attention
------------------------------------------------------------------------
*From:* Riccardo Rurali <[email protected]>
*To:* siesta-l <[email protected]>
*Sent:* Monday, October 8, 2012 12:39 AM
*Subject:* Re: [SIESTA-L] pdos of pz orbital
>>>in this curve I knew which energies is dominated by pz orbitals, but
I want to know which energy is approximately related to pz orbital of
methyle group. Does pdos help me?
Of course PDOS can help you!
In the PDOS file you have the total density of states decomposed into
('projected' onto) all the basis functions in your systems. If you want
to know the contribution of pz orbitals of the methyl group, you just
have to sum up the projections on pz orbitals of atoms belonging to the
methyl group.
Check the index of those atoms (atom number 15, 16, 28,.. whatever),
search for them (or better write yourself a routine to do or use a tool
designed to do that) in the PDOS file and sum uo only the pz contributions.
Edit a PDOS file and take a look inside.
It will be much clearer than any explanation I can give you.
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones CientÃficas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 5801853 ext. 347
e-mail: [email protected]
http://www.icmab.es/dmmis/leem/
Man, the dope's that there's still hope
