[QE-users] law energy of MAE

[imane BEZZAOUI]

Dear QE

I calculated the MAE energy for Fe adatom hosted on Au(111) but it gave me
 a low energy of -0,00010361424341738626484 meV which is very low. How can
I fix it.
I used the force theorem to calculate the MAE energy
Input file for scf and nscf :

 scf.in
<https://drive.google.com/file/d/11hkb8HJmHp0hcOzzduEH2NVbNGViOM_b/view?usp=drive_web>

 nscf.in
<https://drive.google.com/file/d/1_UrQ9UNv6_9FtRu_ClhIeNdT0uaafZCw/view?usp=drive_web>


*-----------------------*
*Imane BEZZAOUI PhD Student*
*-----------------------*
*Laboratory of Industrial Engineering and Seismic Engineering.*
*National School of Applied Science. *
*University Mohammed First Oujda, Morocco.*
*-----------------------*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230813/a2109538/attachment.html>