[Pw_forum] starting magnetization in nitrogen doped graphene

[B S Bhushan]

Thank you so much Dr. Jiabiao Li

On Thu, Oct 5, 2017 at 5:30 PM, Jibiao Li <jibiaoli at 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";<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
>>
>
>
> _______________________________________________
> 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/20171005/234cef2d/attachment.html>