Page 1 of 1
how to calculate electronic occupation of certain orbital in VASP?
Posted: Mon Aug 31, 2009 5:32 am
by linglin
Dear Sir,
I'm wondering how to calculate the occupation number of certain orbital in VASP, for example, the occupation number of d orbital for a metal.
regards
sincerely,
tom
08/31/09
how to calculate electronic occupation of certain orbital in VASP?
Posted: Mon Aug 31, 2009 9:03 am
by alex
bulk metal or metal atom?
how to calculate electronic occupation of certain orbital in VASP?
Posted: Mon Aug 31, 2009 9:39 am
by linglin
dear alex, bulk metal
how to calculate electronic occupation of certain orbital in VASP?
Posted: Mon Aug 31, 2009 4:06 pm
by alex
There are no orbitals left. It's bands in solids.
how to calculate electronic occupation of certain orbital in VASP?
Posted: Tue Sep 01, 2009 12:20 am
by linglin
right, i mean d-band occupation, is there any way to do the calculation?
how to calculate electronic occupation of certain orbital in VASP?
Posted: Thu Sep 03, 2009 3:12 pm
by panda
read the user manual regarding use of LORBIT tag and analysis of the PROCAR file. You can calculate partial occupancies after performing a SCF calculation, there is a section in Chapter 7 of the manual outlining how partial occupancies are calculated and Ch. 9 outlining how to set up the calculation. Once you have the partial occupancy of the bands you can count up the orbitals to give the number of d orbitals. The PROCAR even nicely breaks down the contribution of each ion corresponding to the occupation, so in say a binary alloy of TiAl you could obtain the contribution of Ti d-electrons and Al-d electrons to the overall d-band occupation.
how to calculate electronic occupation of certain orbital in VASP?
Posted: Mon Sep 14, 2009 4:30 pm
by boris
Dear Tom
You can use a trick: you activate the LDA+U formalism for the d-orbitals and you set U and J values to zero. This will be like a GGA calculation, and by setting LDAUPRINT to 1, you'll be given the occupation matrices of the d-orbitals.
Regards