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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link=blue vlink=purple style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoPlainText><span lang=EN-US>The FHI file seems doesn</span><span lang=EN-US style='font-family:"Courier New"'>’</span><span lang=EN-US>t contain all information necessary and hard to convert. However, my problem here is not about the quality of the PP, but how to show 5P in later PDOS calculation. Currently PDOS of Ru metal with PP that energy of 5P is not 0.00 will give result that the PDOS of 5P does not exists. <o:p></o:p></span></p><p class=MsoPlainText><span lang=EN-US><o:p> </o:p></span></p><p class=MsoPlainText><span lang=EN-US><o:p> </o:p></span></p><p class=MsoPlainText><span lang=EN-US>On 24 Sep, 2011 ,at 19:56:20, GAO Zhe wrote:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>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: <a href="http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3">http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3</a>, you can find both of the fhi file and parameters.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>--<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>GAO Zhe<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>CMC Lab, MSE, SNU, Seoul, S.Korea<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>At 2011-09-24 17:45:49,WF <<a href="mailto:windbellklbh@gmail.com">windbellklbh@gmail.com</a>> wrote:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>Hello everyone,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> I recently do a vc-relax calculation of Ru metal of PBE <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>norm-conserving PP.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>>The PP input is like this, which is slightly modified from that in<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>atomic_doc:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>--------------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>&input<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> title='Ru',<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> zed=44.0,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> rel=1,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> config='[Kr] 4d6.0 5s2.0 5p0',<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> iswitch=3,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> dft='pbe'<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> &inputp<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> pseudotype=2,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> file_pseudopw='Ru.pbe-rrkjnc.UPF',<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> author='TM',<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> lloc=0,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> nlcc=.true.,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> rcore = 0.9,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>> /<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>3<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>5P 2 1 0.00 -0.099963 2.40 2.40 0.0 4D 3 2 6.00 0.00 1.90 <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>2.40 0.0 5S 1 0 2.00 0.00 2.30 2.40 0.0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>-----------------------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>---<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>>If the 5P energy is set to 0.00 ( which means energy of all-electron <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>calculation ), the a axis of result is identical to that when the <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>energy is set to -0.09963 ( the all electron result copied from ld1.x output ).<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>However, in .UPF file, 2 wavefunctions and 3 projectors are generated <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>if the energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>projwfc.x ), but only 2 projectors are obtained otherwise and 5P will <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>not appear in further PDOS calculation. I don't know how to make PDOS <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>of all of 4D, 5S and 5P if the energy is not 0.00. Can anyone give some advices ? Thanks.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>>Wu F<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>>>-----------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>F, Wu<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>College of Chemistry and Molecular Engineering Peking University<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>>----------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoPlainText><span lang=EN-US>-----------------------------------------------------------<o:p></o:p></span></p><p class=MsoPlainText><span lang=EN-US>F, Wu<o:p></o:p></span></p><p class=MsoPlainText><span lang=EN-US>College of Chemistry and Molecular Engineering <o:p></o:p></span></p><p class=MsoPlainText><span lang=EN-US>Peking University<o:p></o:p></span></p><p class=MsoPlainText><span lang=EN-US>----------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>