Re: [Wien] Optical properties

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

Re: [Wien] Optical properties

 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

Re: [Wien] Optical properties

Thanks a lot Prof. Blaha. Some of my concerns were addressed by your response. I still need guidance on the following: 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

Re: [Wien] Optical properties

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

Re: [Wien] Optical properties with SO coupling

ute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav Hamrle [ham...@karlov.mff.cuni.cz] Gesendet: Freitag, 6. Oktober 2017 09:41 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] O

Re: [Wien] Optical properties with SO coupling

Dear wien2k users, Unfortunately, I forgot my own advise, namely that in spin-polarized calculations + SO we need to run only spin-up to get everything. Therefore in WIEN2k_17 spin-polarized spin-orbit calculations would need to be run for both spins (x optic -up/-dn; x joint -up/-dn) and

Re: [Wien] Optical properties with SO coupling

Dear Gavin, Thanks for your reply. Let me install the version 17.1 and check. Will inform if any other problem persists. Regards, Lokanath Virus-free. www.avg.com

Re: [Wien] Optical properties with SO coupling

First, WIEN2k 14.1 is expected to essentially give incorrect results for optical property calculations (because the normalization was not correct).  Thus, the bug reports: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Re: [Wien] Optical properties with SO coupling

ochem.tuwien.ac.at] im Auftrag von > Jaroslav Hamrle [ham...@karlov.mff.cuni.cz] > Gesendet: Freitag, 6. Oktober 2017 09:41 > An: wien@zeus.theochem.tuwien.ac.at > Betreff: Re: [Wien] Optical properties with SO coupling > > Dear Gerhard, dear Gavin, > > as written in last emai

Re: [Wien] Optical properties with SO coupling

Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav Hamrle [ham...@karlov.mff.cuni.cz] Gesendet: Freitag, 6. Oktober 2017 09:41 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Optical properties with SO coupling Dear Gerhard, dear Gavin, as written in last email of Gavi

Re: [Wien] Optical properties with SO coupling

ff.cuni.cz] Gesendet: Donnerstag, 5. Oktober 2017 09:57 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Optical properties with SO coupling Dear Gavin, I will describe my observation: I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for M001) spectra of permittivit

Re: [Wien] Optical properties with SO coupling

Ok, your suggestion sounds good to me. The WIEN2k 17.1 usersguide [1] states on page 177 in section "8.17 OPTIC (calculating optical properties)": "In spin-polarized cases with spin-orbit only one call to optic, joint and/or kram (either up or down) is necessary, since the spins are not

Re: [Wien] Optical properties with SO coupling

Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Donnerstag, 5. Oktober 2017 15:43 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Optical properties with SO coupling FYI, if I remember correctly, addjoint is not used with SO for opt

Re: [Wien] Optical properties with SO coupling

2017 09:57 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Optical properties with SO coupling Dear Gavin, I will describe my observation: I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for M001) spectra of permittivity elements for bcc Fe. The electronic structure calculation

Re: [Wien] Optical properties with SO coupling

__ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav Hamrle [ham...@karlov.mff.cuni.cz] Gesendet: Donnerstag, 5. Oktober 2017 09:57 An: wien@zeus.theochem.tuwien.ac.at Betreff: Re: [Wien] Optical properties with SO coupling Dear Gavin, I will describe my observati

Re: [Wien] Optical properties with SO coupling

Ok, probably we have to wait until Prof. Blaha can have a look at it. In the post for the spin-polarized case, it looks like only opmain.f was corrected: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html Maybe this only fixed the sqrt(2) in the plasma frequency, but

Re: [Wien] Optical properties with SO coupling

Dear Gavin and Jaro, Thank you for your help and suggestions. I am able to solve my problem now. I was calculating re xx and im xy components together with switch 6 in case.injoint file. But as the off diagonal elements have interband contribution only, it was not calculating the plasma frequency

Re: [Wien] Optical properties with SO coupling

Dear Gavin, I will describe my observation: I have calculated optical (epzz) and magneto-optical (K, for example K=epxy for M001) spectra of permittivity elements for bcc Fe. The electronic structure calculations are spin polarized, with spin-orbit, run by commands: runsp_lapw -p runsp_lapw

Re: [Wien] Optical properties with SO coupling

Dear Jaro, I thought the spin-polarized SO optic normalization was broken in older versions of WIEN2k and was fixed in 17.1: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html Is it still broken? Kind Regards, Gavin On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:

Re: [Wien] Optical properties with SO coupling

Dear Lokanath, I dont know why you have just two outgoing columns in the case.outputjointup. I always calculate full permittivity tensor from both case.inop and the case.injoint. And it always works fine for me. In the case of the case.inop, calculation of full optical tensor means

Re: [Wien] Optical properties with SO coupling

for WIEN2k users Betreff: Re: [Wien] Optical properties with SO coupling Dear Karel and Hamrle, Thank you for your reply. I have followed the steps already you have mentioned. I used switch 6 and obtained the plasma frequency. Then used it in case.inkram as my system is a metal. Then again I use

Re: [Wien] Optical properties with SO coupling

Dear Karel and Hamrle, Thank you for your reply. I have followed the steps already you have mentioned. I used switch 6 and obtained the plasma frequency. Then used it in case.inkram as my system is a metal. Then again I used switch 4 in case.injoint file and did the calculations before

Re: [Wien] Optical properties with SO coupling

Hallo, to calculate optical properties of Ni, after calculating electronic structure being spin-polarized and being with spin-orbit, do: 1) create both case.inop (your file looks correct) and case.injoint Example of case.injoint is: example of case.injoint ===     1     

Re: [Wien] Optical properties with SO coupling

After optic, you proceed with joint and kram (see User Guide). Cheers, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Wed, 4 Oct 2017, lokanath patra wrote: Dear Wien2K experts, I am trying to calculate the optical

Re: [Wien] Optical properties of half-metals

Dear Peter and Karel,Thank you so much for explanations. I have actually now done it for half-Heusler alloy RuMnP. I am attaching my plots for reference. Best Regards  Rashid RuMnPOpticalProperties-eps-converted-to.pdf Description: Adobe PDF document RuMnAsOptimizatnN-eps-converted-to.pdf

Re: [Wien] Optical properties of half-metals

 Dear Prof. Karel, Thank you very much for the reply and help!  I have done the same calculations as you suggested, but when I try to plot them in xmgrace separately for spin-up and spin-down channel I fail to get the two separate independent plots. Although the same can

Re: [Wien] Optical properties of half-metals

Sure. That's what you normally do as long as you don't include SO interaction. ... x optic -c -up x joint -up x kram -up And then you get case.epsilonup Repeat the same with switches -dn and get case.epsilondn These two (permittivities) have to be added up to get what you measure e.g.

Re: [Wien] optical properties

Dear Imen, Try 0.0 as the broadening parameter in case.inkram. All the best, Luis 2013/10/21 ben amara imen imen.benama...@gmail.com Hello Im working on spinell compound . It has a half metallic behavior When I have calculated its maginary functional dielectric