QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab2 on November 7, 2019, 13:08

Title: k-point units in bandstructure data
Post by: ams_nanolab2 on November 7, 2019, 13:08

Hi, Could you tell me what's the units of k-points in the bandstructure output data? What I see in the first column is a normalized length for the entire BZ sampling path, and in the third and subsequesnt columns the fractional k-point coordinates. What is the unit of these fractional co-ordinates (like  (2pi/Ang) or (1/Ang) , (kL/pi) or something else?)

Title: Re: k-point units in bandstructure data
Post by: Petr Khomyakov on November 7, 2019, 14:42

Fractional coordinates do not have units by definition, as you may also see when viewing a band structure object in Text Representation. The K-point fractional coordinates are given in the coordinate system of three reciprocal lattice vectors, in terms of fractions of those vectors. 

The Cartesian coordinates are in units of 1/Angstrom,  as can be seen in  Text Representation of the band structure object.