Big difference for Fermi energy between Abinit and VASP

Moderators: torrent, jzwanzig

Big difference for Fermi energy between Abinit and VASP

Postby onion2440 » Fri Aug 09, 2019 4:11 pm

Dear every one,
Now I want to reproduce the electronic band structure of Nb. I calculated it with Abinit (NC potential) and VASP (PAW) code, respectively. However, there is a big difference for Fermi energy between them, as showing below.
I want know how to reset the Fermi level in Abinit?
By the way, the band structure data calculated with Abinit is extracted directly from the tffield_xo_DS2_EBANDS.agr file. Since "# Energies are in eV. Zero set to efermi, previously it was at: 9.21 [eV]", I don't modify the Fermi energy again.

Best,
Yang
Attachments
band-abinit.jpg
band-vasp.jpg
onion2440
 
Posts: 34
Joined: Sat Sep 05, 2015 10:04 am

Re: Big difference for Fermi energy between Abinit and VASP

Postby onion2440 » Sat Aug 10, 2019 3:59 am

I'm sorry I got a mistake in calculate band structure with VASP.
But I still want to know how to modify the Fermi energy in Abinit, or some thing (such as tsmear, etc) that affect the Fermi energy.

Best wishes,
Yang
onion2440
 
Posts: 34
Joined: Sat Sep 05, 2015 10:04 am


Return to Pseudopotentials and PAW datasets

Who is online

Users browsing this forum: No registered users and 3 guests

cron