energy shift

Message

autieri · #1 Post by **autieri** » Tue Jul 26, 2011 9:34 pm

Dear VASP users,

I calculated band structure for my system using ABINIT and VASP. it is a metal. I have very similar results except for one problem. There is an energy shift ( around 0.2 eV) between the two band structure. I accurately subtracted the Fermi energy. I know that the problem is in my VASP calulation.
Do you know, what can be my problem? do you know if I have to subtract kinetic energy error too to obtain the correct Fermi level?
I set NGX, NGY, NGZ, but I have the same problem.

Thanks
Carmine

<span class='smallblacktext'>[ Edited ]</span>

tlchan · #2 Post by **tlchan** » Fri Jul 29, 2011 7:06 am

The amount of smearing (sigma) can affect the position of the Fermi level. You can check if abinit and vasp are using a similar value for the smearing.

jlbettis · #3 Post by **jlbettis** » Tue Aug 02, 2011 10:47 pm

What exactly do you mean by "an energy shift ( around 0.2 eV) between the two band structure" ? Are the profiles of both band structures similar at the various special points?

autieri · #4 Post by **autieri** » Thu Nov 17, 2011 2:05 pm

I found the problem. There was a little bug in ABINIT.

thanks

#5 Post by **admin** » Fri Nov 25, 2011 8:44 pm

please check the source of the error when comparing results BEFORE you you state it is vasp-related the next time.