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.
molybdenum potential problem
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molybdenum potential problem
Last edited by nfs21cn on Tue Jun 08, 2010 3:23 am, edited 1 time in total.
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molybdenum potential problem
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.
LEXCH = CA
in your case. CA stands for Ceperley Alder, which is the parametrization for LDA potentials.
Last edited by admin on Tue Jun 29, 2010 2:54 pm, edited 1 time in total.