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EDDIAG warning when using LCALCEPS

PostPosted: Thu Jun 14, 2018 12:29 pm
by dahvyd.wing
Hi All,

I'm getting the following error when I calculate the macroscopic static dielectric tensor (inlcuding local field effects) using lcalceps = .true. for a hybrid functional:

WARNING in EDDIAG: sub space matrix is not hermitian 5 -0.575E+05

I'm using an 11x11x11 kgrid and this problem only happens for some of the materials I am calculating. Does anyone know what is causing this warning and what I should do to remove it?

Thanks,
Dahvyd

Here is an example of the INCAR that has this problem:

System = AlP
ENCUT = 300
EDIFF =1.e-7
ALGO = D
LHFCALC = .TRUE.
HFSCREEN = 0.2
ISMEAR = 0; SIGMA = 0.01
KPAR = 4
NBANDS = 12
GGA_COMPAT = .FALSE.
LRPA = .FALSE.
LCALCEPS = .TRUE.
EFIELD_PEAD= 3*0.001

Re: EDDIAG warning when using LCALCEPS

PostPosted: Fri Aug 31, 2018 10:28 am
by admin
the most possible reason for the error is that
One or more components of EFIELD_PEAD is too large, such that you are too near to the onset of Zener tunneling
please try to reduce
-- the EFIELD components
and/or the density of the k-grid.