[Pw_forum] starting magnetization in nitrogen doped graphene

Jibiao Li jibiaoli at foxmail.com
Thu Oct 5 13:48:51 CEST 2017

Dear B. SanthiBhushan,

Yes, Simply set initial magnetic moments by starting_magnetization(1) and starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is sufficient for any doping configurations in your case. 


Jibiao Li

------------------ Original ------------------
From:  "B S Bhushan";<ecebhushan at gmail.com>;
Date:  Thu, Oct 5, 2017 08:03 PM
To:  "PWSCF Forum"<pw_forum at pwscf.org>;

Subject:  [Pw_forum] starting magnetization in nitrogen doped graphene

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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