Dear Lorenzo, the variable starting_magnetization is usually used to drive the system out of the non magnetic solution, in that starting_magnetization(i) = 0 for all atomic species should always bring to a spin unpolarized system. The starting value in some cases is not so important (different values will produce the same magnetic ground state), but as far as I remember it could be in some (not so frequent) cases where different magnetic energy minima exist.
For the other questions: - no special attention paid to the pseudopotential choice, if you mean to choose a pseudopotential "specific" for a spin-polarized calculation - I would not use the input_DFT variable unless you need it for specific purposes (e.g. non local functionals, like vdw-DF). Ciao, Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno sab 19 apr 2025 alle ore 16:37 Lorenzo Sponza < [email protected]> ha scritto: > Dear Quantum ESPRESSO users and developpers, > > I need some help to set up a calculation of a Si(111) 1x1 surface. This > surface is characterized by dangling bonds that spoil the electronic > states around Fermi. In literature, two approaches are usually adopted. > One consists in saturating the surface with H atoms, the other consists > in performing a spin polarized calculation. > I want to give both methods a try, but I stuck when it comes to set up > the spin polarized input file. I set nspin=2, but I'm perplexed about > the value to give to starting_magnetization since I have only Si atoms > here, and in this specific case it is not clear to me how this variable > is interpreted and used by the code. > Finally, is there any attention to be paid in choosing the > pseudopotential or in specifying the input_DFT variable? I've used PBE > scalar relativistic PAW pseudos so far. > > Many thanks for your help. > > -- > Dr. Lorenzo Sponza > > Chargé de Recherche au CNRS > Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des > microstructures (LEM) > 29 Avenue de la division Leclerc, 92322 Châtillon > Tel: +33146734464 > > ETSF Research Team Leader > European Theoretical Spectroscopy Facility > 17 Sart-Tilman B-4000 Liège, Belgium > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
