[Pw_forum] Lowdin charge

[Andrea Ferretti]

Dear Q.J.Wang,

I don't know if Paolo refers to that, but the projections of atomic
(orthogonalized) orbitals and eigenfunctions needed to build up the
pDOS's are written together with the eigenvalues (plus other small data
and dimensions) in the file  $prefix.save/atomic_proj.xml

Andrea

>
> 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.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
Andrea Ferretti
MIT, Dept Material Science & Engineering
bldg 13-4078, 77, Massachusetts Ave, Cambridge, MA
Tel: +1 617-452-2455;  Skype: andrea_ferretti
URL: http://quasiamore.mit.edu

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