ZPOTRF error - still trying
Posted: Fri Oct 14, 2005 9:36 pm
Hi
As I posted the other day, I am running noncollinear calculations and I'm using the tetrahedron method (ISMEAR = -5). BUT, I'm experiencing crashes almost straight away with several occurrences of the message
magnetization density of overlapping atoms calculated
LAPACK: Routine ZPOTRF failed! 1
I've now tried the suggestion from a previous post of using the package lapack_double.o but I get the same error.
Any suggestions?
Thanks
Ben
PS recall 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
As I posted the other day, I am running noncollinear calculations and I'm using the tetrahedron method (ISMEAR = -5). BUT, I'm experiencing crashes almost straight away with several occurrences of the message
magnetization density of overlapping atoms calculated
LAPACK: Routine ZPOTRF failed! 1
I've now tried the suggestion from a previous post of using the package lapack_double.o but I get the same error.
Any suggestions?
Thanks
Ben
PS recall 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