Construct COOP after doing pDOS onto Bader?
Posted: Thu Apr 21, 2011 12:21 am
Hi all,
I have been doing pDOS on to Bader volumes but now I want to project onto molecular orbitals but not individual s, p or d orbitals. I have been trying to find guidelines to construct COOP (crystal overlap population function) from the PROOUT file but have many hours on google I still haven't found the answer.
Anyone out there that can assist me.
I guess the first thing is to do DOS calculations with LORBIT=12 to get full PROCAR and then LORBIT = 5?? How do I then use the information in PROOUT to get COOP?
Thanks,
Sig
I have been doing pDOS on to Bader volumes but now I want to project onto molecular orbitals but not individual s, p or d orbitals. I have been trying to find guidelines to construct COOP (crystal overlap population function) from the PROOUT file but have many hours on google I still haven't found the answer.
Anyone out there that can assist me.
I guess the first thing is to do DOS calculations with LORBIT=12 to get full PROCAR and then LORBIT = 5?? How do I then use the information in PROOUT to get COOP?
Thanks,
Sig