Platinum PDOS

[Michael Hartmann]

Dear all,

I have just started using cp2k and am trying to calculate projected density 
of states for 13 atom platinum clusters.  My input is as follows:

&PRINT
     &PDOS
           NLUMO -1
           &LDOS
                COMPONENTS .TRUE.
                LIST 1
           &END LDOS
     &END PDOS
&END PRINT

This gives me all of the information I am looking for, but the results do 
not make any sense to me.  When I integrate the output to the fermi level 
that is printed in the file that lists each angular momentum component, I 
get an average d occupation for each platinum atom of about 4.6 electrons, 
about half of what is expected.  I have done similar calculations on gold 
clusters with other programs (turbomole, quantum espresso, gpaw) and have 
not had problems.  I don't understand what could be wrong, am I missing 
something in the input or miss interpreting the output?

Thank you
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140403/c213b170/attachment.htm>