Dear VASP user,
I am doing site projected and lm-decomposed DOS for a CdS cluster of 5 atoms(1 Cd and 4 S) using us PP. So i have to mension RWIGS in the INCAR file(because mensioning LORBIT=11 is allowed only for PAW ). But i am little confused in assigning the values of this tag (by reading manual and some previous mail regarding this point). I have assigned these values from POTCAR and the result written at the end of OUTCAR file is the following:
+++++++++++++++++++++++++++++++++++++++++++++++++++++=
volume of typ 1: 0.4 %
volume of typ 2: 0.6 %
total charge
# of ion s p d tot
----------------------------------------
1 0.664 0.657 9.795 11.116
2 1.453 2.359 0.010 3.822
3 1.453 2.359 0.010 3.822
4 1.453 2.359 0.010 3.822
5 1.453 2.359 0.010 3.822
------------------------------------------------
tot 6.48 10.09 9.84 26.41
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
But according to the manual, the sum of the volume should be close to 100%.
What should i do in assighing RWIGS ?
Another question is if i increase the cluster size, should i also change the value of RWIGS?
Any suggession in this point will be highly appreciated.
Best,
Soumendu
Confusion in assigning RWIGS in INCAR file
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soumendu
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Confusion in assigning RWIGS in INCAR file
Last edited by soumendu on Sun Jun 25, 2006 5:26 pm, edited 1 time in total.
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Veronika
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Confusion in assigning RWIGS in INCAR file
I'd say since you calculate your cluster in a large cell with surrounding vacuum you will never get a 100% filling of your unit cell.
Last edited by Veronika on Mon Jun 26, 2006 10:11 am, edited 1 time in total.