[Pw_forum] disordered local moment (DLM) approach

[Nicola Marzari]

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
> 
> 
> 
> 
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-- 
----------------------------------------------------------------------
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