QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: davalenciah on October 2, 2012, 15:27

Title: Si Band structure problem
Post by: davalenciah on October 2, 2012, 15:27

Hello,

I would like to calculate  the band structure for Si Bulk in different routes and I defined the Silicon structure lattice by the unit vectors a,b,c
as it shows in the script. In this way,  the band structure can only be calculated in the "G" and "X" direction. However, if I define my lattice
as:
lattice=FaceCenteredCubic(5.4306*Angstrom)

It calculates the band structure for more directions  as 'W', 'L',  'K',  'U' 
Could you please explain me why I cannot include this routes when I define the lattice by unit vectors.

Thank You

Title: Re: Si Band structure problem
Post by: Anders Blom on October 2, 2012, 16:41

Because the symmetry points are known to the code via the lattice class. It's something we are planning to change in the near future. Since 12.8 it will be possible to give explicit k-points to the Bandstructure class, this can be used as a work-around.