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
ZPOTRF error
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bth20
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ZPOTRF error
Last edited by bth20 on Mon Oct 10, 2005 9:49 am, edited 1 time in total.
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support_vasp
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Re: ZPOTRF error
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