QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: anjana on September 27, 2012, 00:23

Title: spin in two probe calculation
Post by: anjana on September 27, 2012, 00:23

Is it possible to give spin state (such as +1/2, 1,+3/2,2, 5/2) to a particular atom in two probe calculation ( for generating IV curve). For example in my calculation, I require to have transition metal which are generally stable with some net spin electrons. So how can we build that kind of system

Thanks in advance,

Anjana

Title: Re: spin in two probe calculation
Post by: zh on September 27, 2012, 07:38

You can specify  different spin states for a particular atom  in the initialization. However, during the self-consistent calculation the  spin state of atoms will be determined automatically, and in this sense the obtained spin state would not be the desired one. In other words, it is not possible to do a constraint spin state for a particular atom in the two-probe system.   For an isolated molecule configuration, one may do the fixed spin state for a molecule or cluster.

Title: Re: spin in two probe calculation
Post by: anjana on September 27, 2012, 17:49

Thank you so much for the reply. So how do I constrain spin to a particular molecular configuration??

Title: Re: spin in two probe calculation
Post by: zh on September 28, 2012, 11:10

The option for the fixed spin calculation of a molecular configuration seems to be disabled in the latest version.