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 >---------------------------------------------------------- > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110924/75069ebf/attachment.htm