Page 1 of 1

GW dielectric function of ice calculation failed

Posted: Wed Jun 27, 2012 10:02 am
by mysovsky
I tried to calculate real & imaginary parts of dielectric function for ice Ih. The result I obtained was:
0.000 1.000 0.000 dielectric constant
0.616 1.000 0.000 dielectric constant
1.231 1.000 0.000 dielectric constant
1.844 1.000 0.000 dielectric constant
2.453 1.000 0.000 dielectric constant
..................................
And the same for all other energies.
My input files were:

#INCAR file#
ISTART = 1
IBRION = 2 ; ISIF = 2 ; NSW=0
ISMEAR = 0 ; SIGMA = 0.05
LREAL = Auto
ALGO = GW0
LOPTICS= .TRUE.
NEDOS = 30000 ; NBANDS = 100
PRECFOCK = N
NOMEGA = 64
LVDW = .TRUE. ; VDW_RADIUS = 3
NELM = 4

#KPOINTS file#
k-points
0
Auto
8

#POSCAR file#
O H
1.00000000000000
4.4969999999999999 0.0000000000000000 0.0000000000000000
-2.2490000000000001 3.8950000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 7.3200000000000003
O H
4 8
Direct
0.5406794409257315 0.2987904620978327 0.8001945977292237
0.8662487151331869 0.9477532900540941 0.2995835145714888
0.8716538713469778 0.9632965877956204 0.6772047522104847
0.5349471605082969 0.2808619506787359 0.1777212704552163
0.6566561768717151 0.1737661260044629 0.7521800475557295
0.2991562568313073 0.1734040920585139 0.7530358398603525
0.7501587478857359 0.7051336709404392 0.2538386746059978
0.1078635416523166 0.0624427932792974 0.2525455556823833
0.7497936411518004 0.7186296983442070 0.7209417356039792
0.8683142406031181 0.9524712419722154 0.5406850625307509
0.6571241577676302 0.1567512053034423 0.2190952353047463
0.5388074701352579 0.2805726224210745 0.0409734361573992

Re: GW dielectric function of ice calculation failed

Posted: Tue Sep 10, 2024 2:20 pm
by support_vasp

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