Yambo Community Forum

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.

Posted: **Wed Dec 21, 2022 8:01 am**

Dear Yimin,
you can try to repeat your setup setting in the input file:
ElecTemp=0.0 eV
and see if this solves the problem. before running the setup you need to delete the ./SAVE/ndb.* files

Best,

Daniele

Posted: **Wed Dec 21, 2022 1:10 pm**

Dear Daniele,
Thanks for your reply.
I set "ElecTemp=0.0 eV" in input, but it did not change the occupations.

Posted: **Fri Dec 23, 2022 4:56 pm**

Dear Yimin,
you are probably running qe using

Code: Select all

fixed_magetization

or

Code: Select all

tot_magnetization
fixed_occupations

This is not allowed by yambo. You should set

Code: Select all

starting_magnetization

instead.
We will add a barrier with an error message in the future releases.

Best,
D.

Yambo Community Forum

occupation numbers differ between QE and Yambo for half-metal materials

occupation numbers differ between QE and Yambo for half-metal materials

Re: occupation numbers differ between QE and Yambo for half-metal materials

Re: occupation numbers differ between QE and Yambo for half-metal materials

Re: occupation numbers differ between QE and Yambo for half-metal materials