My Community

Dear all,

VASP struggled with a set of POTCARs with the error:

-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| You have build up your multi-ion-type POTCAR file out of POTCAR |
| files with incompatible specifications for the XC-types used to |
| generate the pseudopotential. This makes no sense at all!! What |
| I found is LEXCH = 9 for atom types <= 1 but LEXCH = 8 |
| was found for atom type = 2. Use identical XC-functionals for |
| the pseudopotential generation for all atom types, please ... ! |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- |
| |
-----------------------------------------------------------------------------

and indeed, I can find different functionals in the POTCAR (last line)

grep EXCH */Yb*/POTCAR

PBE_GW/Yb_2/POTCAR: LEXCH = PE
PBE_GW/Yb/POTCAR: LEXCH = PE
PBE/Yb_2/POTCAR: LEXCH = PE
PBE/Yb_3/POTCAR: LEXCH = PE
PBE/Yb/POTCAR: LEXCH = RP

ls -l /apps/vasp/pseudopotentials/paw/PBE/Yb*/POTCAR
-rw-r--r-- 1 qc users 182567 Jan 21 2003 /apps/vasp/pseudopotentials/paw/PBE/Yb_2/POTCAR
-rw-r--r-- 1 qc users 237855 Feb 2 2011 /apps/vasp/pseudopotentials/paw/PBE/Yb_3/POTCAR
-rw-r--r-- 1 qc users 214537 Jan 21 2003 /apps/vasp/pseudopotentials/paw/PBE/Yb/POTCAR

I'm not sure if I missed an update or so. Could you please comment on that?

Thanks!

alex

We found no reason for PBE/Yb/POTCAR: LEXCH = RP
Download the pseudopotentials from the server once again.

Dear admin,

if I understand correctly, e.g. potpaw_PBE.54.tar.gz replaces all earlier versions of POTCARs?

LALEX = .T.
?
:-)

Thank you very much!

alex

All pseudopotentials are valid.
Each newer version is tuned in a way to better describe properties of (selected) solids.