[QE-users] Magnetic +SOC calculation

[pboulet]

Hello,

Here are a few information to start with. More experienced users/developpers may wish to add more.

For magnetism you need spin = 2 or noncolin = .true. (see the manual for details)
For SOC you need lspinorb = .true.

With SOC you need adapted pseudopotentials: those containing ‘rel’ in their names.

For additional information you can read:
http://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000 <http://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION00043030000000000000>
http://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION000430100000000000000 <http://www.quantum-espresso.org/Doc/pw_user_guide/node10.html#SECTION000430100000000000000>

and from Qe website one can read: 'More documentation can be found inside directory Doc/ or doc/ of each package.'

Beware that it is useless to optimize (=relax atomic positions) a structure with SOC included as SOC forces are not implemented.

HTH,
Pascal


Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>










> Le 17 juin 2021 à 20:00, MEGHA GOYAL <megha3294 at gmail.com> a écrit :
> 
> Dear All,
> 
> I want to perform magnetic calculations including spin orbital coupling using quantum espresso. Can anybody help me with that or provide any reference for the same.
> 
> Thanks in advance
> --------------------------------------------------------------------------------
> Megha Goyal
> Research Scholar
> Department of Physics
> Sant Longowal Inst. of Engg. & Tech.
> (Deemed University, Under MHRD, Govt. of India) 
> Longowal, Sangrur -148106 (Punjab), India
> ---------------------------------------------------------------------------------
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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