My Community

Dears , I suffer from a very slow iteration and after days the calculation stop with [ Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 48]

my system have a combination of metallic and non-metallic elements total 104 atoms and those warning keep written after each ionic step :

No DFT-D parameters for this functional. They have to be
assigned manually in INCAR.

BRMIX: very serious problems
the old and the new charge density differ

My INCAR is as follow :
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.2
NSW =500
ISIF = 2
ISPIN=2
IBRION = 2
IVDW = 11 # D3
LREAL=.FALSE.
LWAVE=.FALSE
#PREC = High
ALGO=Normal
NEDOS = 2000
LCHARGE=.FALSE.
ENCUT=500
EDIFF = 0.1e-6
EDIFFG = -1E-02
LORBIT=10
NCORE = 4

Thank you for your Help

Hi,

Can you please share a minimal reproducible example in accordance with the forum guidelines?

Cheers,
MArie-Therese

Thank you MArie-Therese for offering to help. I attach the file.
I notice that when adding the GGA=PPE , the No DFT-D parameters for this functional message disappear , STill the Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 48].

Hi,

Looking at the provided files, I have the following questions:

• Did you first relax the bulk material? Because the forces are also large in the central layers of the slab.
• What k-mesh density did you need for the bulk? You provided a file KPOINT with 5x5x1, but in the OUTCAR I see that the calculation was run with 2x2x1. I noticed quickly because the input file is actually called KPOINTS.
• Did you test if you need electrostatic corrections to avoid problems with the periodic boundary conditions?

Marie-Therese