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
Bug in Yb PAW?
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Re: Bug in Yb PAW?
We found no reason for PBE/Yb/POTCAR: LEXCH = RP
Download the pseudopotentials from the server once again.
Download the pseudopotentials from the server once again.
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Re: Bug in Yb PAW?
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
if I understand correctly, e.g. potpaw_PBE.54.tar.gz replaces all earlier versions of POTCARs?
LALEX = .T.
?
:-)
Thank you very much!
alex
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- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Bug in Yb PAW?
All pseudopotentials are valid.
Each newer version is tuned in a way to better describe properties of (selected) solids.
Each newer version is tuned in a way to better describe properties of (selected) solids.