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.
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