[Pw_forum] The 'PAWPROJ' option in projwfc.x

[Ifeanyi John ONUORAH]

Dear all,

Using the projectors and all-electron PAW basis set to calculate weight
factors for the PDOS,LDOS by setting the pawproj option == .true., say for
hydrogen impurities in transition metals, give two contributions to the
hydrogen s orbital with files in the form '...(H)_wfc#1(s)' and
'...(H)_wfc#1(s)' i.e with wavefunction number 1 and 2. While without the
pawproj option only one file for the hydrogen atom is given in the form
'...(H)_wfc#1(s)'.

I will appreciate if someone explains where these two contributions with
the 'pawproj' are coming from. I tried to look at the pseudopotential file
but it is not clear still,  I used this  H.pbe-kjpaw_psl.0.1.UPF on the
quantum espresso webpage and QE version  5.3.0. Also, I will like to point
that doing the integration of the difference of the ldos(up and down) till
the fermi energy results with one file giving a negative contribution,
while the other positive.


Onuorah Ifeanyi J.
PhD student,
Department of Physics and Earth Sciences,
University of Parma,
Italy.
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