I've encountered this error while trying to perform a GW calculation with LSORBIT turned on:
Code: Select all
internal error in VASP: XI_COULOMB new method for calculating NQ is not correct
A pared down version of my INCAR that reproduces the error is:
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SYSTEM = GW density of states
start Parameters
ICORELEVEL = 1
NBANDS = 352
parallelisation
NCORE = 12
KPAR = 8
electronic relaxation
PREC = Accurate
ENMAX = 350
NELM = 1
EDIFF = 1E-7
LASPH = .TRUE.
ALGO = GW0
GGA = PE
PRECFOCK = Fast
ENCUTGW = 100
misc
ISYM = 0
ISMEAR = 0
SIGMA = 0.05
NEDOS = 1000
LORBIT = 11
LVHAR = .TRUE.
LSORBIT = .TRUE.
LOPTICS = .TRUE.
What could be causing this error?