molybdenum potential problem

[nfs21cn]

Hi all,

I am calculating the surface properties of bulk molybdenum by lda exchange-correlation functional and paw method.

So I copied Mo/POTCAR.Z file from potpaw directory, not from potpaw_PBE directory, as paw_lda POTCAR pseudopotential file.

But I found the first line and the title of paw_lda potcar file in Mo element is paw_pbe. Only LEXCH in POTCAR is CA.

The title seems to indicate that this is likely a PBE POTCAR.
I am not quite sure if I can take the potcar file as paw_lda pseudopotential file.

Any suggestion will be much appreciated.

[admin]

this first line is just a comment and basically meaningless. The XC type is given by the parameter LEXCH in the 5th line of POTCAR, which is
LEXCH = CA
in your case. CA stands for Ceperley Alder, which is the parametrization for LDA potentials.