[Pw_forum] starting magnetization in nitrogen doped graphene

[Jibiao Li]

Dear B. SanthiBhushan,


As far as your doped configuration is concerned, I guess the use of 0.5 or 0.1 as the initial magmom. would not change the final results. To get a magnetic ground state, you need to try with paramagnetic and antiparamagnetic couplings in the doped structure. I guess the magnetism is quite weak.


Best


Jibiao Li




------------------ Original ------------------
From:  "B S Bhushan";<ecebhushan at gmail.com>;
Date:  Thu, Oct 5, 2017 08:25 PM
To:  "PWSCF Forum"<pw_forum at pwscf.org>;

Subject:  Re: [Pw_forum] starting magnetization in nitrogen doped graphene



Dear Dr. Jibiao Li,



Can u please briefly explain how the value of starting_magnetization affects the calculation. 
What happens if the starting magnetization set to 0.5 instead of 0.1 ?. 
Does it show any impact on the accuracy or computational time?



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


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






On Thu, Oct 5, 2017 at 5:18 PM, Jibiao Li <jibiaoli at foxmail.com> wrote:
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. 


Best


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.



Sincerely,

B. SanthiBhushan,

Ph.D research scholar,

ABV-IIITM, Gwalior, India.




_______________________________________________
 Pw_forum mailing list
 Pw_forum at pwscf.org
 http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171005/29ca9366/attachment.html>