[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS

[WF]

Hello everyone,
	I recently do a vc-relax calculation of Ru metal of PBE
norm-conserving PP.

The PP input is like this, which is slightly modified from that in
atomic_doc:
--------------------------------------------------------------
&input
   title='Ru',
   zed=44.0,
   rel=1,
   config='[Kr] 4d6.0 5s2.0 5p0',
   iswitch=3,
   dft='pbe'
 /
 &inputp
   pseudotype=2,
   file_pseudopw='Ru.pbe-rrkjnc.UPF',
   author='TM',
   lloc=0,
   nlcc=.true.,
   rcore = 0.9,
 /
3
5P  2  1  0.00 -0.099963  2.40  2.40  0.0
4D  3  2  6.00  0.00  1.90  2.40  0.0
5S  1  0  2.00  0.00  2.30  2.40  0.0
--------------------------------------------------------------------------

If the 5P energy is set to 0.00 ( which means energy of all-electron
calculation ), the a axis of result is identical to that when the energy is
set to -0.09963 ( the all electron result copied from ld1.x output ).
However, in .UPF file, 2 wavefunctions and 3 projectors are generated if the
energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by projwfc.x ),
but only 2 projectors are obtained otherwise and 5P will not appear in
further PDOS calculation. I don't know how to make PDOS of all of 4D, 5S and
5P if the energy is not 0.00. Can anyone give some advices ? Thanks.

Best regards,

Wu F

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F, Wu
College of Chemistry and Molecular Engineering
Peking University
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