Re: [Wien] Kpoint unit in the wien2k band structure

Yes, the k numbers in case.spaghetti_ene should always be in 2*pi/bohr. As was stated in [1], if Ang numbers are inputted (into StructGen of w2web), it is converted from Ang to bohr and stored always as a bohr number in case.struct and an Ang flag is set (if that unit type was selected in

Re: [Wien] Kpoint unit in the wien2k band structure

Dear Govin and Oleg, Thank for your reply. The k path will be still in 2pi/bohr if I used ang (for lattice parameter) as an input. *With Best Regards, * *Aamir Shafique* On Tue, Dec 24, 2019 at 8:37 PM Oleg Rubel wrote: > I would recommend using the file 'case.spaghetti_ene'. It looks

Re: [Wien] Kpoint unit in the wien2k band structure

I would recommend using the file 'case.spaghetti_ene'. It looks like this [rubel@gra-login1 case]$ head case.spaghetti_ene bandindex: 1 -0.03869 0.0 0.0 0.0 -35.66092 -0.03095 0.0 0.0 0.00774 -35.66093 -0.02321 0.0 0.0 0.01548

Re: [Wien] Kpoint unit in the wien2k band structure

The WIEN2k 19.1 usersguide [1] (page 11) states that a type of natural units [2] is used: "Rydberg atomic units are used except internally in the atomic-like programs (LSTART and LCORE) or in subroutine outwin (LAPW1, LAPW2), where Hartree units are used. The output is always given in Rydberg

[Wien] Kpoint unit in the wien2k band structure

Hello, Hope you are well. I want to calculate the effective mass at high symmetry point but I am unable to find the Kpoint unit in band structure whether it is 1/bohr or 1/ang. *With Best Regards, * *Aamir Shafique* *-*