Dear Pang,
Thank you for your kindness. I will correct the input and report the corrected
total_magnetization, as soon as possible.
However, I think total_magnetization should not be changed, due to the approach
I took in my previous calculation (I have not fixed it, and the correct value
Dear David
You set "starting_magnetization(3)=0.5", but you only have two elements.
Therefore , the starting_magnetization of Fe is actually zero.
Best wishes.
Pang Rui
--
庞瑞(PANG Rui)
South University of Science and Technology of China/Department of Physics
Dear Users
I have doped one Fe atom in the supercell of graphene, and used
"starting_magnetization" keyword (due to the electronic configuration of Fe
which is 4s2 3d6).
Here it is my input:
=
title = 'graph44'
calculation = 'vc-relax'
