Dear Prof. Blaha, Thank you for your reply.
Best, Bin On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > If you want to get the eigenvalues look at: > > case.output1(up/dn) or case.energy > > or with SO_ > > case.outputsoup or case.energysoup > > In k-parallel, the files have _X attached and you have to find your > k-point in the corresponding file. > -------------------------------------------- > > If you want the character of each state (partial charges), use > > x lapw2 -so -up/dn -p -qtl > > case.outputup contains the partial charges of all eigenvalues. > > I don't think, you need the help files. > > > On 08/04/2015 09:22 AM, Bin Shao wrote: > >> Dear all, >> >> I intend to get the eigenvalues of a particular k-point, so after the >> scf calculation, I used the command "x lapw2 -up/dn -soc -c -p >> -help_files" to get case.helpXXX. >> >> However, the case.helpXXX files I got just include the eigenvalues of >> the occupied states without the eigenvalues of unoccupied states. So >> how to output all the eigenvalues of all the states in the case.helpXXX? >> >> Best, >> >> Bin >> >> -- >> Bin Shao >> Postdoc >> Department of Physics, Tsinghua University >> Beijing 100084, P. R. China >> Email: binshao1...@gmail.com <mailto:binshao1...@gmail.com> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com
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