[QE-users] [SUSPECT ATTACHMENT REMOVED] Differences in the angular momentum projection (fat-bands): US/PAW/NC

[Christoph Wolf]

Dear all,

I have a fairly general question: when calculating the angular momentum
character of band structures the choice of pseudo seems to play an
important role.

When comparing the angular momentum character of silver bands near the
Fermi level I get from FLAPW mostly s and p character. Doing the same with
PAW pp from the pslibrary I get results that are fairly consistent; using
GBRV Ultrasoft ones the weight of the p orbital is greatly reduced and,
when using norm-conserving PP the entire weight of the p orbital is
"down-shifted" ~40 eV towards the core states.

In each case I carefully checked the output of projwfc and re-ordered the
projected angular momentum states for plotband.x accordingly to the
information given in the pseudo header; eg:

    <PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
  Ag 47.00    6    4       4      upf
#
#   n    l    f        energy (Ha)
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    6.00
    3    2   10.00
*    4    0    2.00*
*    4    1    6.00*
*    5    0    2.00*
*    4    2    9.00*

and

     state #   1: atom   1 (Ag ), wfc  1 (l=0 m= 1)
*     state #   2: atom   1 (Ag ), wfc  2 (l=1 m= 1)*
*     state #   3: atom   1 (Ag ), wfc  2 (l=1 m= 2)*
*     state #   4: atom   1 (Ag ), wfc  2 (l=1 m= 3)*
     state #   5: atom   1 (Ag ), wfc  3 (l=2 m= 1)
     state #   6: atom   1 (Ag ), wfc  3 (l=2 m= 2)
     state #   7: atom   1 (Ag ), wfc  3 (l=2 m= 3)
     state #   8: atom   1 (Ag ), wfc  3 (l=2 m= 4)
     state #   9: atom   1 (Ag ), wfc  3 (l=2 m= 5)
     state #  10: atom   1 (Ag ), wfc  4 (l=0 m= 1)

tells me that the 4p-character are the bold states (list of atomic wfc 2 3
4).

Is this a well-known "feature" of different pseudos or am I doing something
else wrong...

Thanks in advance for your help!

Best,
Chris



-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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