Hi
I tried to encrease or decrease the RWIGS parameter onthe INCAR file, but somehow no matter what value I choose, nothing happens on the charges calculations.
The RWIGS parameter is supposed to be the Wigner Sitez radius, so by decreasing it I should have taken less electrons in account. but even by entering an non coherent value nothing changes at all. I can see on the OUTCAR file that it has been taking in account, so vasp chooses the one i entered but it doesn't change a thing.
The main problem comes from the fact that while studiying Aluminum, the charges calculations give only 0.8 electron instead of the 3 valence electrons on Al.
Is there something i did wrong?
Thank you very much
Use of RWIGS parameter
Moderators: Global Moderator, Moderator
-
Anbenali
Use of RWIGS parameter
Last edited by Anbenali on Mon Apr 14, 2008 2:10 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2922
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Use of RWIGS parameter
please note that in order to use the RWIGS you specify in your INCAR file, LORBIT has to be 1 or 2. If you set it to >=10, the parameter is set to the value as read from POTCAR automatically (the value you give in INCAR is ignored then)
However, please note that RWIGS should be chosen non-overlapping for neighboring atoms.
However, please note that RWIGS should be chosen non-overlapping for neighboring atoms.
Last edited by admin on Wed Apr 16, 2008 10:55 am, edited 1 time in total.