[QE-users] users Digest, Vol 196, Issue 3

[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/1Kvz6Tth5XPVk_x7JP7H2x8_FeLydjLBs/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.*
*-----------------------*


Le ven. 3 nov. 2023 à 12:00, <users-request at lists.quantum-espresso.org> a
écrit :

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> Today's Topics:
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>    1. the magnetic moment of iron adatom (imane BEZZAOUI)
>    2. Fully relativistic pseudopotential for Er element
>       (Alireza Shabani)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 2 Nov 2023 14:56:54 +0100
> From: imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] the magnetic moment of iron adatom
> Message-ID:
>         <CAP32B6b5adNVYM63pdqLh4N92rHP4=2zoSKr6nBOS=
> RdieJwDA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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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> ------------------------------
>
> Message: 2
> Date: Thu, 2 Nov 2023 15:19:34 +0000
> From: Alireza Shabani <alsha at dtu.dk>
> To: "users at lists.quantum-espresso.org"
>         <users at lists.quantum-espresso.org>
> Subject: [QE-users] Fully relativistic pseudopotential for Er element
> Message-ID:
>         <
> PR3P192MB05380CB92765A33FFB470A73C9A6A at PR3P192MB0538.EURP192.PROD.OUTLOOK.COM
> >
>
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>
> Dear QE users,
> I hope this message finds you well. I am looking for a pseudopotential for
> the rare earth element Erbium, which includes a fully relativistic
> correction, to be able to do spin-orbit coupling calculations for Er-4f
> orbital using the Quantum Espresso package. Actually, pure DFT and even HSE
> methods don't remove the degeneracy of Er-4f orbitals. I would appreciate
> any suggestions/help.
> Thank you.
> Kind regards,
> Alireza Shabani
> Postdoc researcher,
> Denmark Technical University
> Copenhagen, Denmark
>
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> End of users Digest, Vol 196, Issue 3
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