[Pw_forum] A Naive way of PP Generation with a core hole

[Evren Ataman]

Dear All

I am trying to generate PPs with a core hole.
My approach so far was to use input files from pslib script
(us_ps_high.job) and just change the electronic configuration.
I have got some reasonable results in comparison with the experimental
values for XPS shift for molecules with C 1sstar and O 1sstar PPs generated
in this way. However whenever I run a calculation with the Ca 2pstar PPs it
fails with

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #        27
     diagonalization (ZHEGV*) failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

error message. Even when I calculate the energy of Ca 2pstar atom in a box
I get the same error. I have increased Ecut off up to 150 Ry but no change.
Can anybody tell me why this naive way of generating PPs for C 1sstar and O
1sstar works but not C 2pstar?

Input file I use is the following:

-------
 &input
   title='Ca',
   zed=20.,
   rel=1,
   config='1s2 2s2 2p5 3s2 3p6 4s2 4p0 3d-1',
   iswitch=3,
   dft='pbe'
 /
 &inputp
   lpaw=.false.,
   pseudotype=3,
   file_pseudopw='Ca.ion.pbe-spn-rrkjus.UPF',
   author='ADC',
   lloc=-1,
   rcloc=1.5,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.0,
   tm=.true.
 /
6
3S  1  0  2.00  0.00  1.20  1.30  0.0
4S  2  0  2.00  0.00  1.20  1.30  0.0
3P  2  1  6.00  0.00  1.40  1.60  0.0
4P  3  1  0.00  0.00  1.40  1.60  0.0
3D  3  2  0.00  0.05  1.20  1.70  0.0
3D  3  2  0.00  1.00  1.20  1.70  0.0
-------

Regards
Evren Ataman
University of Copenhagen / Department of Chemistry
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