[QE-users] the magnetic moment of iron adatom

[imane BEZZAOUI]

Dear all
I performed a SCF calculation for two iron adatoms separate on the Cu(111)
surface using the supercell method in QE v6.6.

It is known that the magnetic moments of the adatoms in the noble metal are
very large compared to the magnetic moments in the bulk structure.

the value I found (0.1522)  is lower than the experimental value (3.17 ).

how can I fix it ( my input file fe.in) ?

 fe.in
<https://drive.google.com/file/d/1KhXXa-yr3pV9drZGA4MT0gzAUsZHA07t/view?usp=drive_web>
Thank You

Best Regards

*-----------------------*
*Imane BEZZAOUI PhD Student*
*-----------------------*
*Laboratory of Industrial Engineering and Seismic Engineering.*
*National School of Applied Science. *
*University Mohammed First Oujda, Morocco.*
*-----------------------*
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