ENMAX in POTCAR wrong???

Message

cpp6f · #1 Post by **cpp6f** » Mon Jul 02, 2007 1:54 am

The PBE PAW POTCAR for O has an ENMAX of 400 eV. This is what VASP defaults to if I do not put an ENMAX in the INCAR file. However, my OUTCAR says:

-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| One real space projector is optimized for |
| E = 449.69, eV but you are using a cutoff of |
| ENMAX= 400.00 eV ( QCUT= 5.42 a.u.) |
| This makes no sense reoptimize the projector |
| with the a.u. value given above |
| |
-----------------------------------------------------------------------------

What is going on? Is there an error in the POTCAR?

#2 Post by **admin** » Mon Jul 02, 2007 7:55 am

the POTCAR of O is correct. Did you combine POTCARS of different
elements with different hardness? please check.

cpp6f · #3 Post by **cpp6f** » Mon Jul 02, 2007 12:29 pm

I looked at the code and this is what it's doing:

-READER sees that I have set LREAL = .TRUE., so T_INFO%ROPT is set to 0 for all atoms

-RD_PSEUDO reads in the value of -5.42 from the POTCAR file for P%QOPT1 for oxygen

-since ROPT=0, POST_PSEUDO skips the line where is sets P%QOPT1 to correspond to ENMAX

-POST_PSEUDO decides that -5.42 is not compatible with ENMAX = 400 eV and prints the warning

I am using the standard softness for all pseudopotentials