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Hi,
I am running a geometry optimization (atom positions, unit cell shape, unit cell volume) with the following:
Simplified LSDA+U approach on site Coulomb terms have been added to the following elements:
O p: U-J = 3.0000
Ni d: U-J = 5.5000
Fe d: U-J = 5.5000
This is a spin-polarized magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV.
The total magnetic moment is constrained to muB.
I encountered the following error:
VASP failed. Please check VASP.out and OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser0" method "::VASP53::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR OUTCAR.out"
(object "::batch0" method "::VASP53::Batch::minimization" body line 473)
invoked from within
"$this minimization"
(object "::batch0" method "::VASP53::Batch::run" body line 43)
invoked from within
"$VASP run"
("uplevel" body line 45)
invoked from within


In the OUTCAR file the error message is:
Error EDDDAV: Call to ZHEGV failed. Returncode = 63 1 64

Could you please help? Thanks.
"# Compiled -- no source code available
error "called a copy of a compiled script""
(procedure "run" line 1)
invoked from within
"run"

Hi,

Could you please provide all relevant input and output files for your calculation according to the forum guidelines.

Hi,
I am attaching the zip file containing the necessary files as per your guidelines. Please check and let me know how to fix the issue. Thanks.

From the attached files I see that you are using the version of VASP provided by Medea. I would recommend you to contact the support of Materials Design for all Medea-related questions.

So, this is not a VASP issue?

I don't see any error in your stdout or OUTCAR, so I think that it isn't a VASP issue.