[QE-users] AFM configuration in Quantum Espresso

[Rita Maji]

Hi Ruchika,
you can define using "starting_magnetization" for each atomic sites , and
for AFM configuration total magnetization will be zero , you can also
impose that condition by
"tot_magnetization". For details see the input description pw.x.

I hope this information will help you.

Thanks,
Rita
Research Scholar
NISER
Bhubaneswar, India

On Sat, Jul 21, 2018 at 12:37 PM, Ruchika Mahajan <
ruchikamahajan66 at gmail.com> wrote:

> Dear all,
>
>
>                I am working on Mno2 material using Density Functional
> Theory.  I want to perform AFM configuration using Quantum Espresso. I did
> not understand how to do it in QE. Also how to give magnetic moment to each
> and indivisual atoms in QE.  I have searched alot but did not find solution
> or may be did not understand. Kindly help me so that I can take my work
> forward.
>
>              Thanks in advance for your help!
>
>
> Yours sincerely,
>
> Ruchika Mahajan
>
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