Thank you Prof. Blaha for your response. Regards. Chukwuemeka
*------------------------------Chukwuemeka M I Okoye* *Department of Physics and Astronomy,* *University of Nigeria, * *Nsukka, Enugu State,* *Nigeria* Telephone: +234 7038766990 E-mail: cmi.ok...@unn.edu.ng On Wed, Sep 28, 2022 at 3:02 AM Peter Blaha <peter.bl...@tuwien.ac.at> wrote: > > Recall that the material is a half-metal which is metallic in the > > dn-spin channel and semiconducting in the up-spin channel. > > > > When switch 6 is used for the metallic down-spin channel, where is the > > x joint -dn output written? Is this output the intraband contribution? > > The result is in the output file. According to the WIEN2k convention for > the program joint this is called case.outputjountdn > > > > > When switch 4 is subsequently used for the down-spin metallic channel, > > and x joint -dn is executed, where is the output stored or does it > > overwrite the previous result.? > > It overwrites the previous output for switch 6 > > > Switch 6 will not be used for the semiconducting up-spin channel, hence > > the plasma frequency(omega_pl(up-spin) will be zero. I do not know if > > this is correct. > > Yes, I think so. > > > The expression for the plasma frequency will have only down-spin > > contribution. > > Yes. > > > > > Sincere regards. > > > > Chukwuemeka Okoye > > > > /------------------------------ > > Chukwuemeka M I *Okoye* > > / > > /Department of Physics and Astronomy, > > / > > /University of Nigeria, > > / > > /Nsukka, Enugu State, > > / > > /Nigeria/ > > Telephone: +234 7038766990 > > E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> > > > > > > On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha <peter.bl...@tuwien.ac.at > > <mailto:peter.bl...@tuwien.ac.at>> wrote: > > > > > Dear all, > > > I will appreciate some clarifications on the calculation of > optical > > > properties of half metal in which the majority (spin up) channel > is > > > semiconducting and metallic in the spin down channel. After > > calculating > > > optic -up(-dn) the following steps were followed. (i) For spin > down > > > (metallic) channel: Calculate joint -dn (with switch 6); > > > > Before the next step, look into the case.outputjointup file and write > > down the plasma frequency. It gets overwritten by switch 4. > > > > Calculate joint > > > -dn (with switch 4) > > > *_Question_*:How can the intraband and interband contributions be > > > extracted separately for this metallic spin down channel? > > > (ii) For the semiconducting spin up channel, switch 4 was used to > > > calculate joint -up. > > > _*Question*_: Where are the interband contributions written or > > does the > > > new outcome overwrite the earlier one? > > > (iii) joint-updn_lapw > > > _*Question*_: Is it necessary to use switch 6 in inkram, since we > > have > > > both semiconducting and metallic channels mixed in (iii) above? > > If 1 is > > > used in line 3 of inkram, shall we regard the outcome of x kram > as > > > 'sum' of both intraband and interband transitions? > > > > What is "switch 6" in inkram ??? > > Use 1 in the 3rd line and the result is the sum of up+dn when you > > provide the proper plama frequency (please checkout the comments how > > one > > calculates the plasmafrequency in spin-pol. calc in the UG (sec. > kram). > > > > > > > > Thanks for your kind assistance. > > > > > > Chukwuemeka Okoye > > > /------------------------------ > > > Chukwuemeka M I *Okoye* > > > / > > > /Department of Physics and Astronomy, > > > / > > > /University of Nigeria, > > > / > > > /Nsukka, Enugu State, > > > / > > > /Nigeria/ > > > Telephone: +234 7038766990 > > > E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng> > > <mailto:cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>> > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > -- > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 > > Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> > > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> > > > ------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <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 > > < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > _______________________________________________ > > 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 > > -- > Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at > _______________________________________________ > 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 >
_______________________________________________ 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