[Wien] eigenvalues of a particular k-point
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 ___ 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
Re: [Wien] eigenvalues of a particular k-point
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.atWIEN2k: 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 ___ 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
Re: [Wien] eigenvalues of a particular k-point
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.atWIEN2k: 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