Dear users/developers, I've a simple question regarding the tot_magnetization keyword. I have a system composed by the repetition of n units, each one that should carry a 1.0 magnetization. The total magnetization should be n x 1.0. In the isolated unit, if I use, let's say, starting_magnetization(1) = 0.1, it correctly converges towards 1.0 magnetization. However, in the system where this unit cell is repeated n times along a given direction, the system wants for some values of n to converge to a much higher energy with a 5.0 magnetization per unit (so 5xn in total). To restore the correct ground state, I set tot_magnetization = n.
The question is: the result I get "constraining" the magnetization with the tot_magnetization keyword is necessarily the same (in terms, for example, of electronic levels) as that I would obtain using starting_magnetization if the system spontaneously converged to a magnetization equal to n, or the constraint could force, in some cases, unusual occupations and so I get the correct magnetization but this would not correspond to the ground state with that magnetization I'm looking for? The question arises because in some cases I get the warning BEWARE: non-integer number of up and down electrons! As such, I want to be sure that the "BEWARE" concerns only the "starting" occupations, but then the convergence is to the correct ground state, whereas it is not the case that "unusual" (or, even worse, "unphysical") occupations are forced even though the final magnetization is the same as that I expect. I thank you in advance for your attention. 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
_______________________________________________ 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
