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/
&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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