My Community

Hi all.
I am performing HSE06+G0W0 calculations on a perovskite.
Starting from the DFT-GGA calculations, I performed a HSE06 calculations to obtained converged wavefunction with hybrids functionals. I obtained the WAVECAR and WAVEDER file. Then I performed a first G0W0 calculation with the following INCAR file:

ISTART = 1

DOS related values:
ISMEAR = -1
SIGMA=0.05
NBANDS = 300
NEDOS = 2000

Spin
ISPIN = 2
MAGMOM = 4*0.0 3 -3 -3 3 12*0.0
LORBIT= 11
VOSKOWN = 1

! Electronic Relaxation 2
IALGO = 38 algorithm
LREAL = Auto
EDIFF =1.0d-8

LOPTICS=.TRUE.
ALGO = GW0
NOMEGA = 50
NELM = 1

What I found is a series of NAN during the calculation of the screening, like here:

HEAD OF MICROSCOPIC DIELECTRIC TENSOR
-------------------------------------
w= 0.000 0.000
NAN NAN NAN NAN NAN NAN
NAN NAN NAN NAN NAN NAN
NAN NAN NAN NAN NAN NAN

0.000 NAN NAN dielectric constant

If I use the same version of VASP_5.2.11 on Silicon on the same machine, performing a DFT+HSE06+G0W0 calculations, I don't have any problem

I am wondering what could be the source of error.

Does some of you have some hints? Am I doing something wrong maybe?

Thanks
Federico Iori
Nanobio Spectroscopy Group
Universidad del Pais Vasco

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