occupation numbers differ between QE and Yambo for half-metal materials
Posted: Tue Dec 20, 2022 8:17 am
Dear Yambo developers and users,
I found different occupation numbers between QE and Yambo for half-metal materials.
From the out of QE, firstly, I found two fermi energies. And, for spin-up electrons., there is a gap; for spin-down, it is a metal. This material is a half-metal.
But, for yambo, it reported only one fermi level, as same as the fermi energy for spin-down electrons. Based on this fermi level, this material is a metal. And, the occupation numbers are changed and differ between QE and Yambo for spin-up electrons.
How can I solve this issue?
Thanks in advance.
I found different occupation numbers between QE and Yambo for half-metal materials.
From the out of QE, firstly, I found two fermi energies. And, for spin-up electrons., there is a gap; for spin-down, it is a metal. This material is a half-metal.
But, for yambo, it reported only one fermi level, as same as the fermi energy for spin-down electrons. Based on this fermi level, this material is a metal. And, the occupation numbers are changed and differ between QE and Yambo for spin-up electrons.
How can I solve this issue?
Thanks in advance.