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

[GAO Zhe]

Even though I cannot give you any suggestion to generate a better NCPP for Ru, you can try to convert a fhi NCPP to UPF by upftools/fhi2upf.x. Here: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3, you can find both of the fhi file and parameters.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea




At 2011-09-24 17:45:49,WF <windbellklbh at gmail.com> wrote:
>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
>
>-----------------------------------------------------------
>F, Wu
>College of Chemistry and Molecular Engineering
>Peking University
>----------------------------------------------------------
>
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