Use of RWIGS parameter
Posted: Mon Apr 14, 2008 2:10 pm
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
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