t2g and eg orbitals  [SOLVED]

Total energy, geometry optimization, DFT+U, spin....

Moderator: bguster

Locked
phialberta
Posts: 6
Joined: Sun Sep 29, 2013 2:45 pm

t2g and eg orbitals

Post by phialberta » Fri Aug 12, 2016 7:46 pm

Hello,
How to print the t2g and eg component of d orbital when PDOS is calculated with prtdos 3 ???
Thnx to help me !!!
Top
Jordan
Posts: 282
Joined: Tue May 07, 2013 9:47 am

Re: t2g and eg orbitals

Post by Jordan » Mon Aug 22, 2016 8:44 am

Hi,
t2g are 3 times degenerated and eg only 2 times. You should observe these degeneracies on the PDOS.
Cheers
Top
phialberta
Posts: 6
Joined: Sun Sep 29, 2013 2:45 pm

Re: t2g and eg orbitals  [SOLVED]

Post by phialberta » Mon Aug 22, 2016 2:39 pm

Hi Jordan,
Thank you for your response, but I need to plot its not only to observe it . I think the problem is resolved by the input prtdosm .
Cheers
Top
Locked

Return to “Ground state”