On 02/02/2018 11:59, Masoud Rahbarniazi wrote: > Dear QE users > Can sombody guide me on how to implement disordered local moment (DLM) > approach for paramagnetic materials? Do I need to do non-collinear > calculation or a collinear calculation with random up and down spins > suffices? what is the best supercell size i should use? > > Thanks
have a look at the recent publications by the Neugebauer group on phonons in paramagnetic iron (collinear, in special-quasi-random-structures). nicola > Masoud Rahbar Niazi > Tarbiat Modares University, Tehran, Iran > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum