Re: [Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines

Dear Mohammed, I recently went through this exercise and attach the klist file. The transverse direction (-K1, K1) is generated "by hand" as Peter pointed out. I hope it will help. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster

Re: [Wien] Beween non spin polarized and spin polarized calculations

Since the ground state of the Au metal is non magnetic, does it mean that the Au metal is diamagnetic or paramagnetic and why ? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria

Re: [Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines

You cannot do this fully in xcrysden. My suggestion: generate a k-mesh at the X point (perpendicular to Gamma-X, i.e. X-W direction). Edit the corresponding klist file in an editor and replace the coordinate concerning the X-point in all lines to a value where the CBM is. Am 16.11.2019 um

[Wien] Bug for RLOs (relativistic LOs) in lapw2

Dear WIEN2k users, Unfortunately there is a severe bug in lapw2, when using RLOs in spin-orbit calculations for atoms which do not have p-semicore states. In other words: NO problems with the following case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.9Emin, Emax

[Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines

Dear Wien2k users and developers,Hi!I am interested in calculating the effective mass of Silicon(Si) in perpendicular direction(perpendicular to gamma-X high symmetry lines)(light transverse effective mass). My question is how to generate the klist for calculating the band structure between two