Dear all,
a happy new year!
I have recently played with 2-D materials (yes, graphene) and electric
fields. I encountered several situations where convergence is really hard
to achieve and I was wondering which of the following parameters is usually
considered to be helping with convergence
&control
....
lelfield=.true.
gdir=3
nberrycyc=6
nppstr=1
/
&ELECTRONS
....
mixing_beta=0.4
mixing_mode='TF'
efield_cart(3)=0.00275
/
the system is separated in z-direction by ~20A of vacuum. the cutoffs for
(NC) PPs were converged in the field-free case.
What is a suggested "systematic" approach to get convergence in fields of
this magnitude?
Your help is greatly appreciated!
With best wishes for the new year,
Chris
--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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