Re: [Wien] case.almblm along used-defined quantization axis

Inlined ! Taking as an example the celebrated family of 2H TMDCs (bulk MoS2, WSe2, etc), sgroup will identify the space group 186, and create a case.struct with 3 atoms, each having 2 equivalent positions. Total unit cell has 6 atoms. I understand that each of the 2 equivalent atoms are

Re: [Wien] case.almblm along used-defined quantization axis

Dear Prof. Blaha, Thank you for the quick response. Unfortunately some things are still unclear. Taking as an example the celebrated family of 2H TMDCs (bulk MoS2, WSe2, etc), sgroup will identify the space group 186, and create a case.struct with 3 atoms, each having 2 equivalent

Re: [Wien] case.almblm along used-defined quantization axis

For this purpose you can simply redefine the loc.rot. in case.struct in the way you want it and then call lapw2. PS: The lapw2-call in x qtl is only to get a proper EF and weight files. Am 18.03.2023 um 22:15 schrieb pluto via Wien: Dear All, I am again coming back to the Ylm band

[Wien] case.almblm along used-defined quantization axis

Dear All, I am again coming back to the Ylm band characters etc... This command x lapw2 -up -so -alm -qtl -band produces case.almblm file. I am guessing that here the quantization axis (i.e. the direction of pz and dz2, the z-axis) is oriented along the axis defined by the