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<div><P>Dear Prasenjit, <BR> Thanks for your help. I've got it. But I don't know the meaning of the third row in results file "case. proj". Can you tell me these?<BR> Besides, in case.out file, I noticed atomic orbital is numbered. For example, <FONT color=#ff0000><EM>d</EM> orbital</FONT> is given by quantum number <EM>l</EM>=2 and <EM>m</EM>=1,2,3,4,5. You know, <EM>d</EM> orbitals are often written as dz2, dx2-y2,..... Can you tell me atomic orbitals, such as <FONT color=#ff0000><EM>d</EM> and <EM>p<FONT color=#000000>,</FONT></EM></FONT> are arranged in what order? </P>
<P>Best regards,</P>
<P>Yanling Li. </P>
<P>Institute of solid states physics, CAS, China.<BR><BR>>Prasenjit Ghosh wrote:<BR>> Dear Yanling,<BR>> <BR>>> You can use projwfc.x post-processing tool in the PP directory which <BR>> >projects the DOS on the wavefunction of each atom. Then you can compare <BR>> >the total DOS with the projected dos and you can tell which band is from <BR>>> which wave function of which atom. Regarding the input file for it, you <BR>> >can find the details in Doc/INPUT_PROJWFC.txt<BR><BR>>>The PDOS can be obtained with lsym=.TRUE. (which is the default), but if you want to know<BR>>>the projection on individual KS states (the PDOS is build up on these, by summing up on<BR>>>k-point and bands with correct weights), you need lsym=.FALSE.<BR><BR>>>cheers,<BR><BR>>GS<BR><BR>> <BR>> With regards,<BR>> Prasenjit.<BR>> <BR></P><?xml:namespace prefix = ylli@theory.issp.ac.cn <mailto /><ylli@theory.issp.ac.cn <mailto:ylli@theory.issp.ac.cn><?xml:namespace prefix = mailto /><mailto:Pw_forum@pwscf.org></mailto:Pw_forum@pwscf.org></ylli@theory.issp.ac.cn <mailto:ylli@theory.issp.ac.cn></div>
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