question about PBE in vasp.4.6 and vasp.4.4

Message

wenxuan · #1 Post by **wenxuan** » Tue Oct 13, 2009 12:52 am

Question one:
I want to test the vasp.4.6. The following is my INCAR file:
SYSTEM=ANNEALING
ENCUT = 500 eV
ISTART=0
ICHARG=2
#PREC=High
#EDIFF=1E-5

I use the PBE for calculate the exchange-correlation contribution to the total energy.

But there is a error:
internal error: XML_INCAR called with a vector, use XML_INCAR_V instead LORBIT

Why?

Question two:
Could the PBE potcar can be used in the vasp.4.4?

#2 Post by **admin** » Wed Oct 14, 2009 7:54 am

1) LORBIT is not read at all in your INCAR file, therefore I don't understand the error message, are you sure that you don't mix up the files?
2) vasp.4.4 does not include the paw-method, therefore you should not use PAW-PPs.