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Sub-Space matrix not Hermitian in DAV

Posted: Thu Aug 16, 2007 12:40 pm
by vikram3
I am running NEB calculations for OH diffusion on Pt(111).
System = Platinum-OH

LSCALAPACK = .TRUE.
NELM = 50
NSW = 40
ISIF = 2
IBRION = 1
LREAL =.TRUE.
PREC = High
EDIFF = 1.0E-6
EDIFFG = 1.0E-5
ISMEAR = 1
SIGMA = 0.05
LVTOT = .TRUE.
ENMAX = 450.0
IMAGES = 8
SPRING = -5

I get the sub-space matrix warning from the first calculation. entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.661335252301E+04 0.66134E+04 -0.25147E+05 18816 0.132E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-6.028446536153201E-004

I checked for earlier comments on the forum. But, they don't seem to have a solution. Can anyone help?

Thanks
Venkat

Sub-Space matrix not Hermitian in DAV

Posted: Fri Aug 17, 2007 9:24 am
by admin
please check if the (interpolated) geometry for which this warning appears really is reasonable (eg by having a look at the inter-atomic distances as written in OUTCAR).