Fyzikální ústav Akademie věd ČR

Workshop Wednesday, 22/01/2014 13:00 - Friday, 24/01/2014 13:00

Speakers: Pavel Novák and Jan Kuneš
Place: Library Seminar Room, Institute of Physics ASCR, Cukrovarnická 10, Praha 6
Presented in English
Organisers: Department of Magnetics and Superconductors

The goal of the workshop is that each participant will calculate crystal field parameters of the rare earth in a compound of his choice. The method can be applied to arbitrary local symmetry of rare-earth site. We assume that the partcipants will have their own notebook and access to WIEN2k, wien2wannier and wannier90 programs. Also prepepared should be the case.struct crystal structure file for WIEN2k calculation. We recommend to print out the CFP_manual.
 

Workshop Schedule

Wednesday 22. 1. (13:00 - 16:00)

• Introduction and WIEN2k calculation (P. Novák)
• Theory of Wannier functions (J. Kuneš)
• Manybody vs. single particle description of rare-earth system (J. Kuneš)

Thursday 23. 1. (9:00 - 13:00)

• WIEN2k flowchart (P. Novák)
• wien2wannier, wannier90 (J. Kuneš)
• bkq program + calculation of RE multiplet splitting and magnetism (P. Novák)

Friday 24. 1.

• Analysis of problems encountered previous day.

Web Links

• WIEN2k, http://www.wien2k.at
• wien2wannier, http://www.wien2k.at/reg_user/unsupported/wien2wannier
• wannier90, http://www.wannier.org