| Re: openmx runtime questions ( No.1 )|
- Date: 2006/09/19 10:53
- Name: T.Ozaki
It would be possible to evaluate the work function and the LDOS.
However, I guess that the work function calculated by the local
basis methods may be sensitive to the quality of basis functions,
while the LDOS may be rather insensitive to that.
So, you may need to check the basis set dependency of the work
funcion carefully. Especially, the cutoff radius of basis function
would be a key parameter.
A paper (PRB 73, 235323 (2006)) has reported that the work function
of the Au (111) surface calculated by OpenMX is 4.9 eV, while the
experimental value is 5.31 eV.