Optical properties with LOPTICS=True

Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum
previously!

Moderators: Global Moderator, Moderator

Optical properties with LOPTICS=True

Postby IBRAHIM » Fri Nov 03, 2017 11:42 am

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
IBRAHIM
Newbie
Newbie
 
Posts: 4
Joined: Mon Jan 30, 2017 6:00 pm

Return to Bugreports

Who is online

Users browsing this forum: Bing [Bot] and 1 guest