Re: [Wien] Optical properties with SO coupling

2017-10-11 Thread Peter Blaha
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

2017-10-11 Thread Peter Blaha
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

2017-10-07 Thread lokanath patra
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

2017-10-07 Thread Gavin Abo
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

2017-10-06 Thread lokanath patra
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

2017-10-06 Thread Fecher, Gerhard
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

2017-10-06 Thread Jaroslav Hamrle
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

2017-10-05 Thread Gavin Abo
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

2017-10-05 Thread Fecher, Gerhard
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

2017-10-05 Thread Gavin Abo
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

2017-10-05 Thread Fecher, Gerhard
__ 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

2017-10-05 Thread Gavin Abo
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

2017-10-05 Thread lokanath patra
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

2017-10-05 Thread Jaroslav Hamrle
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

2017-10-04 Thread Gavin Abo
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

2017-10-04 Thread Jaroslav Hamrle
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

2017-10-04 Thread Fecher, Gerhard
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

2017-10-03 Thread lokanath patra
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

2017-10-03 Thread Jaroslav Hamrle
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

2017-10-03 Thread Karel Vyborny
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