[Pw_forum] starting magnetization in nitrogen doped graphene

B S Bhushan ecebhushan at gmail.com
Thu Oct 5 13:33:21 CEST 2017

Dear Experts,

I am completely new to spin polarized calculations using QE.

I am trying to simulate nitrogen doped graphene (image attached below)
considering spin polarization. I have got the below two questions.

I have set nspin=2.

Q1)  Now, should I have to set starting magnetization for both carbon and
nitrogen atomic types (like starting_magnetization(1)=0.5,
starting_magnetizaiton(2)=0.5) ?

Or mentioning starting magnetization for atomic type carbon is enough (like
starting_magnetizaiton(1)=0.5) ?

Q2) How to decide the value of starting magnetization ? is it random ? 0.5
considered in my case is enough or not ?

I thank you very much for your precious time and knowledge.

B. SanthiBhushan,
Ph.D research scholar,
ABV-IIITM, Gwalior, India.
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