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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