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The CETEP-based code can provide spin-dependent population analysis as
well as spin-independent analysis. When spin-dependent analysis is
selected, separate spilling parameter, orbital population and overlap
population results are given for each spin. The net spin and charge on
each atom is given at the end of the cetep_mulliken
output.
The parameter file, param.file
, for the CETEP version of the
codes has the format shown in Figure 2. An example is
given in the CETEP directory of the distribution.
Figure 2:
The parameter file for the CETEP version of population
analysis code.
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The atom positions must be specified in the file fort.15
, the
occupancies as generated by CETEP must be in the file oout
and
the wavefunctions in wout
.
Each band in the CETEP output file must be in a contiguous block. Some
versions of CETEP output the data from each node in contiguous blocks,
thus breaking the bands into node-by-node chunks. Look at the
subroutine PUTWFN
in the source file wfn.f
. If the
subroutine is as shown in Figure 3 then replace the
subroutine with that given in Figure 4. If you make
this change, you will probably want to change the subroutine
GETWFN
in a corresponding fashion to that shown in Figure
5.
Figure 3:
The incorrect code for PUTWFN. If this appears in
wfn.f it should be changed to the code shown in Figure
4.
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Figure 4:
The correct code for PUTWFN. If the code shown in
Figure 3 appears in wfn.f it should be changed
to this code.
|
Figure 5:
The correct code for GETWFN. If you change
PUTWFN to the code shown in Figure 4 you
should change GETWFN to the code shown in this figure.
|
Next: Application Notes
Up: User Guide
Previous: The CASTEP Code
Matthew Segall
7/28/1998