[QE-users] Lowdin charge analysis on a gold nanocluster

[Guido Fratesi]

Dear Nia,

projwfc.x does the projections on the atomic states included in the 
pseudopotential, that do not necessarily coincide with filled states. 
You can check the UPF file you used, for example in

http://pseudopotentials.quantum-espresso.org/upf_files/Au.pbe-n-rrkjus_psl.1.0.0.UPF

you can see that 6P states are present (with 0 occupation).

Redistribution of electronic density into other nl-states is expected as 
the environment changes from that of the free atom. You may try to redo 
the calculation for an single Au atom in a big unit cell (mimicking the 
free atom) to check what the 6P occupation becomes.

Kind regards,

Guido

-- 
Guido Fratesi

Dipartimento di Fisica ``Aldo Pontremoli''
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy
web:   https://sites.google.com/site/guidofratesi/