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 : [email protected] <mailto:[email protected]> > Le 17 juin 2021 à 20:00, MEGHA GOYAL <[email protected]> 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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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