[CPMD-list] population analysis used in CPMD code

Raj Pala pala at chpc.utah.edu
Thu Jul 25 23:57:19 CEST 2002


Is there a reference to the method employed for performing population
analysis used in CPMD code. More precisely, I would like to know the 
following:

1) Do you use some kind of a wigner-seitz radius (this radius is
'arbitrary')  within which spherical harmonic are defined, and project
the wavefunction onto this atomic orbitals?

2) Or is there a less arbitrary way in which population analysis is being
done?



We are working on oxides, & I would greatly appreciate if anyone can
clarify the above questions. It would also help if references are provided
for the way this is coded in the program, and also references to some work
which has used the method used in CPMD code.

Thanking you,
Sincerely,
raj







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