QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bubble on March 25, 2015, 16:53

Title: Initial spin state for non-collinear calculations
Post by: bubble on March 25, 2015, 16:53

Hi Everyone
   
    Now I have two questions.
   
   1. It is well known that, in a non-collinear spin calculation, the initial magnetic moment on an atom should be a vector with x, y and z components.  However, in the "initial state\user spin", only one spin number can be modified rather than three. I wonder how to  give a initial spin for an atom with three required components.  For example, I want to give a fixed spin state for an atom, and the relative values of the three components are x=0.5, y=0.5, z= -1.

   2. Can ATK give the orbital magnetic moment when the spin-orbital interaction is considered?

Thank you!

Title: Re: Initial spin state for non-collinear calculations
Post by: Umberto Martinez on March 26, 2015, 10:17

Hello,
please have a look at the Spintronics (http://quantumwise.com/publications/tutorials/itemlist/category/95-spintronics) section of our tutorials.

short answer, you can to set your initial spin in spherical coordinates as shown in the  Noncollinear calculations for metallic nanowires (http://quantumwise.com/publications/tutorials/item/533-noncollinear-calculations-for-metallic-nanowires) tutorial.