Sub-Space matrix not Hermitian in DAV
Posted: Thu Aug 16, 2007 12:40 pm
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
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