Optical properties with LOPTICS=True

Problems running VASP: crashes, internal errors, "wrong" results.


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IBRAHIM
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Optical properties with LOPTICS=True

#1 Post by 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

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Re: Optical properties with LOPTICS=True

#2 Post by support_vasp » Tue Sep 10, 2024 2:45 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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