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

[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 (metallic)

[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 (metallic)

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

[Wien] optical properties of half métal

Hello sir First thanks for your help with my questions. Monsieus I worked on the Co2MnSi compound (Heusler Holloy) when I made the optical properties for wien 2K 2013 and 2014 (software does not separate me in the real or imaginary part of the dielectric function (the spin up and Spin dn).It gives

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.

[Wien] Optical properties of half-metals

Dear All,    Is it possible to calculate optical properties of spin-up and spin-down electrons half-metals such as Heuslers, separately using WIENk? For example,  refractive index of spin-up channel and spin-down channel plotted separately?  

[Wien] Optical properties with q (momentum transfer)

Dears, I'm Victor Mancir. Me and my group are developing studyings in determine optical properties of an material by its energy loss spectra in XPS technique. Now, we are applying this study to aluminium and we would like to compare our experimental results with theoretical

[Wien] Optical properties of a triclinic crystal system

Dear users and experts, In order to calculate the optical properties (such as dielectric function, refractive index, absorption etc.) for a triclinic crystal system along the possible crystallographic directions, what are all the choices I should specify or include in the following case.inop

[Wien] optical properties

Hi My compound is a half-metal ..How I can calculate its optical properties I know calculate the optical properties of semiconductors ..It is the same steps or there are some particularties ??? Can some one help me Please..Thanks in advance Best,

[Wien] optical properties for metals

Hello, I'm working on half-metal compound. I have calculated the optical properties for spin up (it is a semiconductor). Now , I want to calculate the optical features for spin down where the herein compound is a metal. My question is : To calculate the optical properties for metal , I follow

[Wien] optical properties

Hello Im working on spinell compound . It has a half metallic behavior When I have calculated its maginary functional dielectric for spin up ( here, the compound under study is a semiconductor ), this imaginary compound is not equal to 0 for gap energy ( even for absorption) ! this can be

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

[Wien] Optical Properties

Hi I am trying to reproduce the optical properties of ytrium alumunium garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65, 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160 atoms, I got nice density of states, but my optical properties doesn't seem to be

[Wien] Optical Properties

1. In case.inop: in first line, give some kpoints like, 400 or more use first line as : 400 1 2. in case.injoint: in first line, give band index of valence band maximum as 1 1504500 (give the correct No.) rgds, On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal spicykamal at ufl.edu

[Wien] Optical Properties

a) Do ot change the defaults in the inop and injoint files for k-points and band indices. They are by default ok, and it is only used for special analysis. b) You cannot get optic with just 1 k-point. joint uses the tetrahedron method and in this case all vertices have identical energies, so

[Wien] Optical Properties

To: A Mailing list for WIEN2k users Subject: Re: [Wien] Optical Properties a) Do ot change the defaults in the inop and injoint files for k-points and band indices. They are by default ok, and it is only used for special analysis. b) You cannot get optic with just 1 k-point. joint uses

[Wien] optical properties

Thank you Prof.Blaha. From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tue, 21 June, 2011 6:24:27 PM Subject: Re: [Wien] optical properties Hard to say anything. Your description looks

[Wien] optical properties

Dear WIEN2k users,I am using WIEN2k version 8. I am going to update to version 11.1.Usingnbsp; version 8, I have come across several research publications. So I tried to calculate the optical propertiesof GaAs for which I used the structure file given by this version. After fixing RMT,

[Wien] optical properties

Hard to say anything. Your description looks perfectly ok and if in these steps no error occurred, it should be ok. Check the details of the error in lapw2, maybe this helps further. Am 21.06.2011 13:52, schrieb SHAMEEM BANU: Dear WIEN2k users, I am using WIEN2k version 8. I am going to

[Wien] optical properties calculations?

Dear Peter, As a followup --- I did a comparison study on a case of non-spin-polarized spin-orbit coupling with my procedure and the tricks in the UG. With my procedure, x lapw1 -p x lapwso -p x lapw2 -c -so -p x opticc -so -p x joint x kram The results (case.symmat, case.outputjoint,

[Wien] optical properties calculations?

Dear Peter, Thanks for the clarification. I put in some further comments below. On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote: For the cases of non-spinpolarized spin-orbit coupling, I can also take the following procedure to do the calculations --- First change TOT to FERMI and

[Wien] optical properties calculations?

Dear Peter, Thank you very much for the clarification. I have some comments below and your further inputs are greatly appreciated. On Oct 14, 2010, at 11:44 PM, Peter Blaha wrote: In the UG, page 147, I notice the following for the optical properties calculations In cases of

[Wien] optical properties calculations?

Dear Peter and Respectful Wien Users, 1/ In the UG, page 147, I notice the following for the optical properties calculations In cases of non-spinpolarized calculations WITHOUT inversion symmetry AND spin-orbit coupling, one must do some tricks and ?mimick? a spinpolarized calculation: I

[Wien] optical properties of Graphite

Dear wien2k users, I am calculating optical properties of graphite and it seems that for small number of kpoints up to 1000 results are resealable. but for higher number of kpoints plasma frequency decreases and the intraband contribution vanishes out. I used tetra smearing with 101.00 , seems

[Wien] Optical Properties

/5/10, hossien rahnama h_rahnamay at yahoo.com wrote: From: hossien rahnama h_rahna...@yahoo.com Subject: Re: [Wien] Optical Properties To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 4 May, 2010, 10:50 PM Dear Ms.Safdari, For calculation of static

[Wien] Optical Properties

Dear Wien2k Users, ?Is what we read in file case.epsilon from the optic (KRAM) calculations the usual static dielectric constant (relative electric permittivity) of our material? ? Thanks a lot. Haleh Safdari -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Optical Properties

hsafdari at yahoo.com wrote: From: Haleh Safdari hsafd...@yahoo.com Subject: [Wien] Optical Properties To: wien at zeus.theochem.tuwien.ac.at Date: Tuesday, May 4, 2010, 11:31 PM Dear Wien2k Users, ?Is what we read in file case.epsilon from the optic (KRAM) calculations the usual static

[Wien] Optical properties

Dear Igor, You should put the number of k-points related to the full-Brillouin zone (i.e. 1 in your case). Regards Xavier Igor Djerdj a ?crit : Dear all, I am calculating optical properties, and in order to do this I ran scf as well as lapw1 and lapw2-fermi with N(k)=1 or 841