[Pw_forum] starting magnetization in nitrogen doped graphene
B S Bhushan
ecebhushan at gmail.com
Thu Oct 5 13:55:25 CEST 2017
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.
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.
> 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.
> Pw_forum mailing list
> Pw_forum at pwscf.org
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