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, <[email protected]> a écrit : > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > Today's Topics: > > 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 <[email protected]> > To: [email protected] > Subject: [QE-users] the magnetic moment of iron adatom > Message-ID: > <CAP32B6b5adNVYM63pdqLh4N92rHP4=2zoSKr6nBOS= > [email protected]> > 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.* > *-----------------------* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20231102/7d6ea3a0/attachment-0001.html > > > > ------------------------------ > > Message: 2 > Date: Thu, 2 Nov 2023 15:19:34 +0000 > From: Alireza Shabani <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] Fully relativistic pseudopotential for Er element > Message-ID: > < > pr3p192mb05380cb92765a33ffb470a73c9...@pr3p192mb0538.eurp192.prod.outlook.com > > > > Content-Type: text/plain; charset="us-ascii" > > 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 > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20231102/94308e29/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 196, Issue 3 > ************************************* >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
