Dear BAND user

I have a funny experience with MULLIKEN analysis using BAND package.

The simple cubic unit cell includes 3 Pd atoms and 1 Ag atom.
The system is a f.c.c bulk structure in the periodical lattice.

Both NAO and STO basis sets are used. For NAO set, 3d is frozen for both Pd
and Ag.
For STO basis set, ZORA/TZ2P is used (the linear dependent terms are
deleted).
Relativistic ZORA is used in the calculations.

Results : (1) and (2) are without and with XC functional, respectively.

(1) Without XC functional and KSAPCE =5 in input file
When I specified ACCURACY =4.5 in input file,
the result shows Ag loses 0.482 electrons. However, the result shows Ag
gains
0.336 electrons when ACCURACY=5.0 was specified.

(2) with GGA = Becke Perdew
When I specified ACCURACY=5.0 and KSPACE =5,
the result shows Ag gains 0.296 electrons.
However, the result shows Ag loses 0.236 electrons
when ACCURACY=5.5 and KSPACE=7 were used.

By the way, density of state (DOS) for Ag is below the fermi level.

Any comments are welcome
Thanks in advance,

Ke

 ________________________________________________________________
|Mr. X. Ke, a PostDoc in theory group|Tel: +31-40-2472172 |
|SKA, Schuit Institute of Catalysis |Fax: +31-40-2455054 |
|Eindhoven University of Technology |email: ke_at_sg10.chem.tue.nl |
|____________________________________|___________________________|
Received on 2002-09-13 14:20:57