pseudopotentials for graphene

External optional components of Abinit (BigDFT, Wannier90...) and codes using/providing data from/to Abinit (AtomPAW, ONCVPSP, EXC, DP, Yambo...)

Moderators: ebousquet, bxu

Locked
Karolita
Posts: 3
Joined: Mon Sep 15, 2014 11:42 pm

pseudopotentials for graphene

Post by Karolita » Fri Jul 01, 2016 7:55 am

Hello, I'm doing a calculation to find convergence of the parameter acell for a graphene sheet, that pseudopotential should I use?
Top
ilukacevic
Posts: 271
Joined: Sat Jan 16, 2010 12:05 pm
Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
Contact:
Contact ilukacevic

Re: pseudopotentials for graphene

Post by ilukacevic » Fri Jul 01, 2016 8:36 am

Hi!

Since you have about a zillion reference to compare to ;) , the best way would be to test several pseudopotentials, available at the abinit web site, and see which one agrees the best (with those references) concerning the property you are interested in.

Best regards,

Igor
Top
Karolita
Posts: 3
Joined: Mon Sep 15, 2014 11:42 pm

Re: pseudopotentials for graphene

Post by Karolita » Wed Jul 06, 2016 1:57 am

Ok, thanks for the reply. Noting the pseudopotentials for C, there are two: C.psp8 and C-gw.psp8, what is the difference between them?
Top
lucamontana
Posts: 14
Joined: Tue Mar 15, 2016 3:09 am

Re: pseudopotentials for graphene

Post by lucamontana » Wed Jul 20, 2016 11:58 am

Just look at the pseudo potential parameters and you will know the differences in its construction.
LUCA
Top
Karolita
Posts: 3
Joined: Mon Sep 15, 2014 11:42 pm

Re: pseudopotentials for graphene

Post by Karolita » Wed Jul 27, 2016 12:21 am

ok, thanks ;)
Top
Locked

Return to “Link to other codes”