Problems with LEXCH tags in a mixed P0TCAR file
Posted: Tue Oct 17, 2006 7:28 pm
Hi,
I am using vasp.4.6.25. When I combine GGA POTCAR files for Cu and Xe the following message appears in my rec.txt file:
-----------------------------------------------------------------------------
| |
| 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 = 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!!! <---- |
| |
-----------------------------------------------------------------------------
In fact the LEXCH tags are not 2 and 7 as it says but 91 and CA, for Cu and Xe respectively. While in the firs case the tag 91 is OK for GGA in the latter it is probably not.
In the original vasp GGA POTCAR file for Xe the tag LEXCH is set to CA which suggests that it is LDA rather than GGA. I would be very gratefull if you could tell me how to solve that problem.
I am using vasp.4.6.25. When I combine GGA POTCAR files for Cu and Xe the following message appears in my rec.txt file:
-----------------------------------------------------------------------------
| |
| 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 = 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!!! <---- |
| |
-----------------------------------------------------------------------------
In fact the LEXCH tags are not 2 and 7 as it says but 91 and CA, for Cu and Xe respectively. While in the firs case the tag 91 is OK for GGA in the latter it is probably not.
In the original vasp GGA POTCAR file for Xe the tag LEXCH is set to CA which suggests that it is LDA rather than GGA. I would be very gratefull if you could tell me how to solve that problem.