GW dielectric function of ice calculation failed
Moderators: Global Moderator, Moderator
GW dielectric function of ice calculation failed
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
Last edited by mysovsky on Wed Jun 27, 2012 10:02 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: GW dielectric function of ice calculation failed
Hi,
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