Re: [Wien] Optical properties with SO coupling

2017-10-05 Thread Jaroslav Hamrle
, Gavin On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote: 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

Re: [Wien] Optical properties with SO coupling

2017-10-04 Thread Jaroslav Hamrle
component when my case.symmatup has all the three components? How to calculate epsilon or absorptivity in xy direction also? Best Regards, Lokanath On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle <ham...@karlov.mff.cuni.cz <mailto:ham...@karlov.mff.cuni.cz>> wrote:

Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread Jaroslav Hamrle
t=webmail> ___ 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 -- -- Mgr. Jar

Re: [Wien] Optical properties with SO coupling

2017-10-06 Thread Jaroslav Hamrle
r Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav Hamrle [ham...@karlov.m

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

2017-11-27 Thread Jaroslav Hamrle
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 -- -- Mgr. Jaroslav Hamrle, Ph.D. Ins

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

2017-11-28 Thread Jaroslav Hamrle
Dear Laurence, thank you for your detailed answer. I have tried all your suggestions, - I changed case.in0 with increased oversampling by factor two (new parameters LUSE 26 and IFFTfactor 4) start of case.in0 --- TOT  XC_LDA (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)

Re: [Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

2017-11-26 Thread Jaroslav Hamrle
Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Jaroslav Hamrle [ham...@karlov.m

[Wien] problem with local rotation matrices in bcc Fe

2017-12-19 Thread Jaroslav Hamrle
a matrix, which always rotates magnetization to [0 0 1] direction in the local coordinates? I understand there is also structural symmetry, but I'm not sure how limiting it is for simple cases such as bcc Fe. Thank you for any help and with our best regards Jaroslav Hamrle Ondrej Stejskal ===

Re: [Wien] Magnetocrystalline anisotropy

2018-01-09 Thread Jaroslav Hamrle
n.ac.at/index.html -- ------ Mgr. Jaroslav Hamrle, Ph.D. Institute of Physics, room F232 Faculty of Mathematics and Physics Charles University Ke Karlovu 5 121 16 Prague Czech Republic tel: +420-95155 1340 email: ham...@

[Wien] wrong sign of the off-diagonal magneteoptic permittivity spectra (file case.jointup)

2019-03-28 Thread Jaroslav Hamrle
. With my best regards Jaroslav Hamrle & Ondrej Stejskal -- -- Mgr. Jaroslav Hamrle, Ph.D. Institute of Physics, room F232 Faculty of Mathematics and Physics Charles University Ke Karlovu 5 121 16 Prague Czech Republic tel: +420-9