GW0 and Band Structure

Message

panda · #1 Post by **panda** » Mon Nov 09, 2009 5:40 pm

Can I take the optical properties and band structure from the same non-scf calculation using GW0 directives or do I need to do these separately?

~Thanks

panda · #2 Post by **panda** » Wed Nov 11, 2009 2:13 am

Nevermind, I figured it out.

Mahlaga · #3 Post by **Mahlaga** » Wed Feb 17, 2010 3:16 pm

Dear Panda,

Would you mind to share with me how this is done? I would like to find out as well.

Thank you in advance.

Mahlaga

gbal · #4 Post by **gbal** » Wed Mar 31, 2010 2:37 pm

HI, Any of you manage to get the band structure or to add Kpoints in the GW calculations?
I tried it in different ways and it never works.
Thanks

panda · #5 Post by **panda** » Thu Apr 08, 2010 1:54 pm

I have with small systems. With larger systems, I am able to get the phonon vibration modes, then plot the absorption energy curve, and then comparing this with experiment get the band gap energy, which can then be compared to non-GW calculations. I will write a blog post about it this weekend and send you the link.

VASP001 · #6 Post by **VASP001** » Sun Apr 11, 2010 7:59 am

[quote="gbal"]HI, Any of you manage to get the band structure or to add Kpoints in the GW calculations?
I tried it in different ways and it never works.
Thanks [/quote]
You can try to do the bandstructrue of GW following the HSE06 or B3LYP ,maybe it works

hpaudel · #7 Post by **hpaudel** » Thu Aug 05, 2010 9:10 pm

Hi,

I need help to calculate the optical properties. I got a file called OPTIC. Also I have codes of prof. Furthmuller but I do not know what next I should do..

Thank you for help

hpaudel