Use of RWIGS parameter

Problems running VASP: crashes, internal errors, "wrong" results.


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Anbenali

Use of RWIGS parameter

#1 Post by Anbenali » 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
Last edited by Anbenali on Mon Apr 14, 2008 2:10 pm, edited 1 time in total.

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Use of RWIGS parameter

#2 Post by admin » Wed Apr 16, 2008 10:55 am

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.
Last edited by admin on Wed Apr 16, 2008 10:55 am, edited 1 time in total.

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