GW dielectric function of ice calculation failed
Posted: Wed Jun 27, 2012 10:02 am
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
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