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QuantumATK => General Questions and Answers => Topic started by: Mausumi Chattopadhyaya on November 22, 2013, 13:33

Title: How to specify theta for specific atoms?
Post by: Mausumi Chattopadhyaya on November 22, 2013, 13:33

Hi,
I want to perform a noncollinear calculation by specifying theta only for two atoms. Because in my system the total spin polarization is confined only on the two atoms and rest of the atoms are not spin polarized at all (I have a molecule of 78 atoms). I found in the example of noncollinear calculation that the theta have been mentioned for all the atoms of the central region sequentially. Could you please tell me how can I define the theta for only for two particular atoms? whether it is feasible or not? If yes what will be the exact script file.
Waiting for your reply.
Thanks in advance.

Title: Re: How to specify theta for specific atoms?
Post by: Anders Blom on November 22, 2013, 15:22

The Reference Manual describes the required syntax quite detailed:
http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.initialspin.html

You need something like

Code: python

InitialSpin(scaled_spins=[(index1, scaled spin1, theta1, phi1), (index2, scaled spin2, theta2, phi2)])