计算化学公社

标题: 请问各位老师，vasp在计算NMR的化学位移的时候，出现错误，是什么原因呢？ [打印本页]

作者
Author: hanmengsha 时间: 2023-11-15 14:55
标题: 请问各位老师，vasp在计算NMR的化学位移的时候，出现错误，是什么原因呢？
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

欢迎光临计算化学公社 (http://bbs.keinsci.com/)