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 : [email protected] || [email protected]
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