GW bands

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

Moderator: bguster

Locked
FrancescoMacheda
Posts: 4
Joined: Mon Mar 21, 2016 12:54 pm

GW bands

Post by FrancescoMacheda » Wed Mar 30, 2016 6:48 pm

Hi,

I'm performing GW calculation on Silicon (I'm just little modifying the ABINIT tutorial input). I wanted to know if it is possible to recover band structure along a certain path WITH GW CORRECTION. I'm new user, so I don't really know how to do. I've seen that GW points where to calculate corrections are inserted by hand, but I was wondering if there was a way to tell a path. Moreover, GW correction must be done on SCF k-points. So, how to get a band structure?

Thanks,
Francesco

temok
Posts: 39
Joined: Tue Jun 08, 2010 1:44 am

Re: GW bands

Post by temok » Thu Mar 31, 2016 10:15 pm

See the last paragraph of Section 9, First GW tutorial,
http://www.abinit.org/doc/helpfiles/for-v7.10/tutorial/lesson_gw1.html
"Finally, it is possible to calculate a full band plot of a system ..."

Cheers

Locked