Dear Carlos, If everything in your input file is OK, when DFT suffers so much from self interaction error, e.g. for a highly correlated system, this may happen. Please see : " Carbon 144, 615 (2019).
Best wishes, Farah. On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" <[email protected]> wrote: > Hi, > I have a system consistent of a diamond slab with a boron substitutional defect, an adsorbed hydroxyl and an adsorbed hydrogen on the surface. The system has an odd number of electrons (487) and I run a spin polarized (nspin=2) structural relaxation (see attached). One would expect an odd value for the total magnetization, but the it quickly converges to zero. > > I assumed this would be a side effect of smearing allowing partial electronic occupations (I employed gaussian smearing with degauss=0.02). I tried lowering the smearing value down to 0.001, both for gaussian and mv smearing, but only managed to get total magnetization ~ 0.3 Bohr mag/cell in both cases. Fixing tot_magnetization=1, however, yields a noticeably higher final energy (~0.3 eV). > When I run a structural relaxation on a similar system (with an adsorbed H2O molecule instead of the hydroxyl+hydrogen fragments), the total magnetization satisfyingly reaches 1 Bohr mag/cell rather quickly. Other combinations (for example, without the H2O molecule at all) also give total magnetization values that don't match the even/odd number of electrons. > Regards, Carlos Ayestaran Latorre > > > -- This email was Anti Virus checked by Security Gateway. _______________________________________________ > Quantum ESPRESSO is supported by MaX > (http://www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- This email was Anti Virus checked by Security Gateway.
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