molybdenum potential problem
Posted: Tue Jun 08, 2010 3:23 am
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.
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.