VASP failed

Problems running VASP: crashes, internal errors, "wrong" results.


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madhu_menon2
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VASP failed

#1 Post by madhu_menon2 » Wed Jul 03, 2024 10:41 pm

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"

alexey.tal
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Re: VASP failed

#2 Post by alexey.tal » Thu Jul 04, 2024 7:48 am

Hi,

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

madhu_menon2
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Re: VASP failed

#3 Post by madhu_menon2 » Sat Jul 27, 2024 12:49 pm

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.
You do not have the required permissions to view the files attached to this post.

alexey.tal
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Re: VASP failed

#4 Post by alexey.tal » Tue Jul 30, 2024 9:29 am

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.

madhu_menon2
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Re: VASP failed

#5 Post by madhu_menon2 » Thu Aug 01, 2024 1:23 pm

So, this is not a VASP issue?

alexey.tal
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Re: VASP failed

#6 Post by alexey.tal » Fri Aug 02, 2024 11:25 am

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

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