How to set INCAR and POTCAR for LDA calculation

Message

Tian · #1 Post by **Tian** » Wed Oct 25, 2006 4:31 pm

Hi, All,

I am VASP begaining user. Now, I am doing ionic relaxation using LDA instead of GGA.
How to set the GGA tag in INCAR, GGA=(blank), or just leave it decided by POTCAR?

Now for my INCAR, I leave the GGA tage decided by POTCAR and use pot_LDA.
Do I need to modify the LDA POTCAR?

I am confused why there is a GGA line in pot_LDA POTCAR. for example, "GGA = -1.5760 -1.6791 .0187 -1.2594 eV" for Carbon.

Do I need to remove this line for LDA calculation?

Thank you!

bandy · #2 Post by **bandy** » Tue Nov 07, 2006 1:01 am

To run just LDA calculation, you should not have any GGA tag in INCAR. Then you should have appropriate POTCAR for LDA downloaded from vasp website. For e.g. I have four directories: /pawGGA, /pawLDA, /paw_pbe, /pot_GGA, /pot_LDA. You can go for PAW LDA (/pawLDA) or Ultrasoft LDA (pot_LDA)
Hope it helps.

<span class='smallblacktext'>[ Edited Tue Nov 07 2006, 02:03AM ]</span>