QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Mehboob on June 13, 2014, 12:07

Title: Required k-points are not available
Post by: Mehboob on June 13, 2014, 12:07

Dear ATK users,

I have a Bi2Te3 Crystal lattice having space group [R -3 m]. In a paper published in Nat. Phys. (Year 2009, Vol. 5, pp. 438-442), the band structure of similar crystal having same space group have been evaluated at k-points G, Z,  F, G, L. But when we try to evaluate the band structure of Bi2Te3 the options availble for k-points are G,Z,X,Y. Why it happens, although both the crystals have same space group? How can I input the options for the required k-points (G,Z,F,G,L)?

Any help will be highly appreciated.

with best regards,
Mehboob

Title: Re: Required k-points are not available
Post by: Shinji Usui on June 15, 2014, 03:41

I think you should convert your crystal structure to rhombohedral one.
This tutorial will be helpful
http://quantumwise.com/publications/tutorials/mini-tutorials/201.

Title: Re: Required k-points are not available
Post by: Mehboob on June 23, 2014, 14:47

Dear ATK users,
I have changed my crystal structure to rhombohedral one but I still not getting the GZFGL k-points. Please give some more suggestion so that I could do that.

With best regards,
Mehboob

Title: Re: Required k-points are not available
Post by: Anders Blom on June 23, 2014, 16:27

ATK currently has only limited support for the symmetry points in some lattices, like the rhombohedral one. So, you will have to define the symmetry points yourself, following the approach described in http://quantumwise.com/forum/index.php?topic=2845.msg13212#msg13212 (which is related to http://quantumwise.com/forum/index.php?topic=2096.0#.U3xoO7GSnIU).
I admit this is an area we need to improve on, for ATK 2015.