Optical properties with LOPTICS=True
Posted: 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
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