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 <jibia...@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";<ecebhus...@gmail.com>; > *Date: * Thu, Oct 5, 2017 08:03 PM > *To: * "PWSCF Forum"<pw_forum@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@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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