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Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8

Posted: Tue Nov 03, 2009 4:32 pm
by neodiplomat
I am a new vasp user.
I run a system with this POSCAR

LaGaO3 atom
1.00
7.8587000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 3.9293000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 28.752700000000000
8 8 24
Selective
cartesian
0.000000000 0.000000000 -0.000000000 F F F
0.000000000 0.000000000 3.929339886 T T T
0.000000000 0.000000000 7.858679771 T T T
0.000000000 0.000000000 11.788019657 T T T
3.929339886 0.000000000 -0.000000000 F F F
3.929339886 0.000000000 3.929339886 T T T
3.929339886 0.000000000 7.858679771 T T T
3.929339886 0.000000000 11.788019657 T T T
1.964669943 1.964669943 1.964669943 F F F
1.964669943 1.964669943 5.894009829 T T T
1.964669943 1.964669943 9.823349714 T T T
1.964669943 1.964669943 13.752689600 T T T
5.894009829 1.964669943 1.964669943 F F F
5.894009829 1.964669943 5.894009829 T T T
5.894009829 1.964669943 9.823349714 T T T
5.894009829 1.964669943 13.752689600 T T T
0.000000000 1.964669943 1.964669943 F F F
0.000000000 1.964669943 5.894009829 T T T
0.000000000 1.964669943 9.823349714 T T T
0.000000000 1.964669943 13.752689600 T T T
1.964669943 0.000000000 1.964669943 F F F
1.964669943 0.000000000 5.894009829 T T T
1.964669943 0.000000000 9.823349714 T T T
1.964669943 0.000000000 13.752689600 T T T
1.964669943 1.964669943 -0.000000000 F F F
1.964669943 1.964669943 3.929339886 T T T
1.964669943 1.964669943 7.858679771 T T T
1.964669943 1.964669943 11.788019657 T T T
3.929339886 1.964669943 1.964669943 F F F
3.929339886 1.964669943 5.894009829 T T T
3.929339886 1.964669943 9.823349714 T T T
3.929339886 1.964669943 13.752689600 T T T
5.894009829 0.000000000 1.964669943 F F F
5.894009829 0.000000000 5.894009829 T T T
5.894009829 0.000000000 9.823349714 T T T
5.894009829 0.000000000 13.752689600 T T T
5.894009829 1.964669943 -0.000000000 F F F
5.894009829 1.964669943 3.929339886 T T T
5.894009829 1.964669943 7.858679771 T T T
5.894009829 1.964669943 11.788019657 T T T

and INCAR

System = LaGaO3

ISMEAR = 0
SIGMA = 0.05
ISPIN = 2
ENCUT = 400.00 eV
NELM = 300
ISIF = 2
NSW = 100
IBRION = 2
EDIFF = 1E-5
IDIPOL = 3
LCORR = .TRUE.

The iteration stop with a few ionic step with the return error code Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8
I have noidea how to fix this problem. If anyone know please advise.
Thank you for advance.

Re: Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8

Posted: Wed Sep 04, 2024 2:09 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP