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vasp在计算NMR的化学位移的时候,出现了以下错误:
Warning: Lapack routine DSTEDC failed, info= 23, Trying DSTEQR!Warning: Lapack routine DSTEDC failed, info= 23, Trying DSTEQR!
Warning: Lapack routine DSTEDC failed, info= 19, Trying DSTEQR!
Warning: Lapack routine DSTEDC failed, info= 19, Trying DSTEQR!
以下是INCAR:
SYSTEM = graphene
GGA = PE
ISTART = 1
ICHARG = 0
INIWAV = 1
LREAL=Auto
ISYM = 0
ISPIN = 2
ALGO=VeryFast
IVDW=11
NCORE = 8
Ionic minimisation
NSW = 0
ISIF = 2
IBRION = 2
# EDIFFG = -2E-2
POTIM = 0.1
Electronic minimisation
IALGO = 48
LWAVE = .TRUE.
EMIN = -20.0
EMAX = 10.0
NEDOS = 1601
Chemical Shift
PREC = Normal # nice
ENCUT = 600.0 # typically higher cutoffs than usual are needed
ISMEAR = 0; SIGMA= 0.1 # no fancy smearings, SIGMA sufficiently small
EDIFF = 1E-9 # you'd need much smaller EDIFFs.
LCHIMAG = .TRUE. # to switch on linear response for chemical shifts
DQ = 0.001 # often the default is sufficient
ICHIBARE = 1 # often the default is sufficient
LNMR_SYM_RED = .TRUE. # be on the safe side
NBANDS = 704 # to safe memory, ??? = NELECT/
NELECT=64
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