Default PAW potentials

Message

saurabh@iacs · #1 Post by **saurabh@iacs** » Wed Sep 19, 2007 11:06 am

Dear All,

What is the default potentials for potpaw and potpaw_GGA? Is PE is the default potential for potpaw_GGA??

Regards,

Saurabh ..

saurabh@iacs · #2 Post by **saurabh@iacs** » Wed Sep 19, 2007 1:52 pm

Dear All,
i m using potpaw_GGA as potential and in INCAR i m using GGA=PE. but i m geting this advice...
----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
So.. it is right to use potpaw_GGA potential with GGA=PE in INCAR???
Regards,

Saurabh ..

dcurulla · #3 Post by **dcurulla** » Wed Sep 19, 2007 10:22 pm

Dear Saurabh,

Such message appears if the XC selected in the INCAR file with the GGA tag differs from the XC given in the POTCAR file by LEXCH (in the first lines of the POTCAR file). It is likely that LEXCH = 91 in your PAW-POTCAR. Try changing it to LEXCH = PE.

Cheers

saurabh@iacs · #4 Post by **saurabh@iacs** » Thu Sep 20, 2007 12:21 pm

Dear Dcurulla,
I m trying in that way. But if I just change the LEXCH=PE in POTCAR and using GGA=PE in INCAR the privious advice is not comming now. But is this OK?? Or I have to change some other parameter.

With Regards,
Saurabh ...

#5 Post by **admin** » Tue Sep 25, 2007 11:08 am

don't change anything in the POTCAR file ! the warning in OUTCAR is just a warning, if you know what you are doing, you can ignore it. If you want to use PBE XC, simply use the appropriate POTCAR.