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 Stru
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 lik
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 -35.66
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 u
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*
*-*
*Postdoct
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