[QE-users] noise in beta-projectors of f angular momenta

[Malte Sachs]

Dear all,

I have found some strange noise in the beta-projectors of the f angular 
momentum channels of f-element pseudos at small grid radii (see e.g. the 
picture attached for the f-channels of the 
U.pbe-spfn-kjpaw_psl.1.0.0.UPF pseudo from the QE webpage). This noise 
is only present in the f-channels and also stays by variing the DFT 
functional. The pseudos were created with the ld1.x code of the QE 6.4.1 
version. Is there any explanation for this behavior and is this harmful, 
e.g. for SCF convergence?

Best regards,

Malte Sachs

-- 
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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 &input
   title='U',
   zed=92.0,
   rel=1,
   config='[Rn] 6d1.5 7s2.0 7p0. 5f2.5',
   iswitch=3,
   dft='PBE'
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='U.pbe-spfn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.1,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.5,
   tm=.true.
   file_beta = 'beta.dat'
 /
8
6S  1  0  2.00  0.00  1.20  1.40  0.0
7S  2  0  2.00  0.00  1.20  1.40  0.0
6P  2  1  6.00  0.00  1.30  2.20  0.0
7P  3  1  0.00  5.00  1.30  2.20  0.0
6D  3  2  1.50  0.00  2.00  2.20  0.0
6D  3  2  0.00  4.80  2.00  2.20  0.0
5F  4  3  2.50  0.00  1.00  1.30  0.0
5F  4  3  0.00 -0.50  1.00  1.30  0.0
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