ZPOTRF error

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bth20
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Posts: 22
Joined: Tue May 10, 2005 9:57 am

ZPOTRF error

#1 Post by bth20 » Mon Oct 10, 2005 9:49 am

Hi

I'm running noncollinear calculations. I'm using the tetrahedron method (ISMEAR = -5).

BUT, it crashes almost straight away with several occurrences of the message

magnetization density of overlapping atoms calculated
LAPACK: Routine ZPOTRF failed! 1

Any idea what the problem is?

My INCAR file is:

SYSTEM = Co monatomic chain (Noncollinear)
LSORBIT = .TRUE.
ISYM = 0
GGA_COMPAT = .FALSE.
ISMEAR = -5
MAGMOM = 4.0 0.05 -0.05
ICHARG = 1
PREC = High
NELM = 300
NELMIN = 4
NBANDS = 20
EDIFF = 1.0e-5
EDIFFG = 1.0e-4
ISPIN = 2
IBRION = 1
ISIF = 2
NSW = 100
LORBIT = 10
RWIGS = 1.302

(A smaller RWIGS makes no difference)

Thanks

Ben
Last edited by bth20 on Mon Oct 10, 2005 9:49 am, edited 1 time in total.

support_vasp
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Joined: Mon Nov 18, 2019 11:00 am

Re: ZPOTRF error

#2 Post by support_vasp » Wed Sep 04, 2024 1:55 pm

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


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