Thank you so much Dr. Jiabiao Li On Thu, Oct 5, 2017 at 5:30 PM, Jibiao Li <jibia...@foxmail.com> wrote:
> 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";<ecebhus...@gmail.com>; > *Date: * Thu, Oct 5, 2017 08:25 PM > *To: * "PWSCF Forum"<pw_forum@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 <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 >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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