PAW problems

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PAW problems

Postby shideh » Fri Jan 19, 2018 4:27 pm

Hi,

I am working on calcite (CaO3). I used different PAW potential in VASP 5.2.

https://cms.mpi.univie.ac.at/vasp/vasp/ ... p_5_2.html

I got this error:
this version requires full pseudpotential generation information

When I combine GGA POTCAR files for CA, C, and O, this error:
| 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 = 2 for atom types <= 1 but LEXCH = 7 |
| 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!!! <---- |
| |

Please advise me,
Thanks
shideh
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Re: PAW problems

Postby admin » Mon Mar 05, 2018 3:15 pm

It seems that you have build your POTCAR from different potential sets.
When concatenating POTCARs of different species to one POTCAR always make sure they come from the same set (either PBE or LDA).
You can control your final potential by "grep LEXCH POTCAR", which should give a line
LEXCH = PE
for every species in your POSCAR if you select PBE potentials and
LEXCH = CA
if you use LDA potentials.

Mixed entries like for instance
LEXCH = PE
LEXCH = CA
are not allowed.
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