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Optical properties with LOPTICS=True

PostPosted: Fri Nov 03, 2017 11:42 am
by IBRAHIM
Dear All,

I am calculating the optical properties using VASP5.4.1 gamma version, with:

ALGO = Exact (recommended for optical Properties)
NBANDS = 2*default value by vasp
LOPTICS = .TRUE.
CSHIFT = 0.100
NEDOS = 2000

I got some errors:

1- forrtl: error (69): process interrupted (SIGINT)
Image PC Routine Line Source
vasp_gam 00000000014D8A25 Unknown

However I was used ulimit -s unlimited, so may be it is related to the time consuming ALGO = Exact.


2- Then I used ALGO = ALL and Normal for Hybrid and PBE functionals respectively.
However I got the following error with PBE:

LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1) |phi(0)> is not orthog
onal to |phi(0)> (-7.175870469860178E-003,0.000000000000000E+000)

Any recommendations please to fix such errors?

Regards
Ibrahim