[Pw_forum] Lowdin charge

[Paolo Giannozzi]

On Oct 14, 2009, at 5:04 , Q.J.Wang wrote:

> I want to do Lowdin population analysis .But After I get the  
> pdos,the outfile of pdos only gave the total charge of s ,p ,d  
> orbital respectively . e.g s=2.8945, p=6.8221,d= 5.6231,but the s  
> orbital include 3s and 4s in the USPP.So how can I get the charge  
> of 3s ,4s respectively ?

the code writes a bunch of files in addition to the output file. I  
think that all data
is there. In any case, 3s should be close to a full occupancy (2). I  
guess you
also have 3p, also close to full occupancy (6)

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222