QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: cca_rmv on August 1, 2013, 22:51

Title: Band structure route for the orthorhombic crystal
Post by: cca_rmv on August 1, 2013, 22:51

I am trying to calculate the band structure of some orthorhombic crystal (a , b and c all different, and alpaha, beta and gamma = 90) along following path : Center (Gamma)  to X (0.5, 0 0), to diagonal in (110 direction), i.e, S [0.5, 0.5, 0], to Y  [0, 0, 0.5], to diagonal in [111] direction, i.e,  R (0.5 0.5, 0.5) and then back to Gamma (0,0,0).  VNL recognize only Gamma and X.  Earlier I tried entering all k-points explicitly [[0.0,0.0,0.0, [0.1,0.0,0.0],[0.2,0.0,0.0] ...],but program does not run with them.  I would appreciate if anyone could direct me right way of calculating band structure along some generic k-points that may or may not be high symmetric points.

Thank you.


 

Title: Re: Band structure route for the orthorhombic crystal
Post by: Anders Blom on August 2, 2013, 01:06

If you represent the cell using the SimpleOrthorbomic class, instead of UnitCell, it will allow you to specify those symmetry points.