[Pw_forum] Magnetic Anisotropy Energy (MAE)

[toufik esssakhri]

Dear all, 


I want to calculate the MAE in some metal/oxide interfaces which is defined as E= E[001]-E[100])
To do so i add these flags to my scf file : 

================================================================
noncolin=.true. ,                                                     lspinorb=.true. ,



	
	
	
	


starting_magnetization(1)= 0.5,                              starting_magnetization(2)=0.5,         (without doing nspin=4)     
 constrained_magnetization='total direction' ,

fixed_magnetization(1)=0.0,                               
   fixed_magnetization(2)=0.0,             fixed_magnetization(3)=1.0,

**) for [001] direction :
 angle1(1)=0,                                    angle1(2)=0,              angle2(1) = 0,               angle2(2) = 0,
 lambda=0.3,                                      nosym=.true.,




**) for [100] direction :
  angle1(1)=90,                                    angle1(2)=90,                   angle2(1) = 0,             angle2(2) = 0,
  lambda=0.3,                                         nosym=.true.,
================================================================
i should use fully relativistic pseudopotential and  excellent convergence of cutoff, kpoints and degauss ...
is that what i should do??
any suggestions?

i use QE-5.0.1
cheers!
=====================================================================
Sakhraoui Taoufik, Phd student
Laboratoire de la Matière Condensée & NanosciencesFaculté des sciences de Monastir
Avenue de l'environnement 5019-Monastir,Tunisie
tel. :(+216) 96 173 454 || 22 618 579
email : tsakhrawi at yahoo.com || tousak at hotmail.fr
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