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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