Converged parameters in tgw2 tutorial
Posted: Fri May 31, 2013 4:07 am
The GW2 tutourial mentioned that if parameters in Bruneval[2006] is used, the G0W0 band width should be 10.54eV.
I tried to modified tgw2_x series input files and obtain this value, but my result is ( New Fermi 7.179047eV - Gamma point lowest energy -2.737eV) 9.92eV , which is different from 10.54eV. Also, as the nfreqre increases, the result keeps changing in the order of 0.1eV .
Could anyone help where is the problem of the input file?
Thanks very much.
the input file:
-----------------------------------
ndtset 4
paral_kgb 0
nband1 10
toldfe1 1.0d-8
ngkpt1 4 4 4
nshiftk1 4
shiftk1 0 0 0 1/2 1/2 0 1/2 0 1/2 0 1/2 1/2
istwfk1 *1
ngkpt 4 4 4
nshiftk 1
shiftk 0 0 0
istwfk *1
iscf2 -2
getden2 1
kssform2 3
nband2 105
nbdbuf2 5
nbandkss2 100
tolwfr2 1.0d-10
#npwkss2 89
getkss3 2
optdriver3 3
gwcalctyp3 22
nband3 50
ecuteps3 4
ecutwfn3 4
nfreqim3 6
nfreqre3 20
freqremax3 1.
awtr3 0 # Note : the default awtr 1 is better
#Step 4:GW calculation
getkss4 2
getscr4 3
optdriver4 4
nband4 50
ecutsigx4 7
ecutwfn4 7
gwcalctyp4 22
nkptgw4 8
kptgw4
0.000000 0.000000 0.000000
0.250000 0.000000 0.000000
0.500000 0.000000 0.000000
0.250000 0.250000 0.000000
0.500000 0.250000 0.000000
-0.250000 0.250000 0.000000
0.500000 0.500000 0.000000
-0.250000 0.500000 0.250000
bdgw4
1 8
1 8
1 8
1 8
1 8
1 8
1 8
1 8
#Definition of occupation numbers
occopt 3
tsmear 0.05
#Definition of the unit cell
acell 3*7.652
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of the atom types
ntypat 1
znucl 13
#Definition of the atoms
natom 1
typat 1
xred 0.0 0.0 0.0
#Definition of the planewave basis set
ecut 8.0
#Definition of the SCF procedure
nstep 50
#toldfe 1.0d-8
prtvol 5
enunit 1
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
---------------------------------------------------------
I tried to modified tgw2_x series input files and obtain this value, but my result is ( New Fermi 7.179047eV - Gamma point lowest energy -2.737eV) 9.92eV , which is different from 10.54eV. Also, as the nfreqre increases, the result keeps changing in the order of 0.1eV .
Could anyone help where is the problem of the input file?
Thanks very much.
the input file:
-----------------------------------
ndtset 4
paral_kgb 0
nband1 10
toldfe1 1.0d-8
ngkpt1 4 4 4
nshiftk1 4
shiftk1 0 0 0 1/2 1/2 0 1/2 0 1/2 0 1/2 1/2
istwfk1 *1
ngkpt 4 4 4
nshiftk 1
shiftk 0 0 0
istwfk *1
iscf2 -2
getden2 1
kssform2 3
nband2 105
nbdbuf2 5
nbandkss2 100
tolwfr2 1.0d-10
#npwkss2 89
getkss3 2
optdriver3 3
gwcalctyp3 22
nband3 50
ecuteps3 4
ecutwfn3 4
nfreqim3 6
nfreqre3 20
freqremax3 1.
awtr3 0 # Note : the default awtr 1 is better
#Step 4:GW calculation
getkss4 2
getscr4 3
optdriver4 4
nband4 50
ecutsigx4 7
ecutwfn4 7
gwcalctyp4 22
nkptgw4 8
kptgw4
0.000000 0.000000 0.000000
0.250000 0.000000 0.000000
0.500000 0.000000 0.000000
0.250000 0.250000 0.000000
0.500000 0.250000 0.000000
-0.250000 0.250000 0.000000
0.500000 0.500000 0.000000
-0.250000 0.500000 0.250000
bdgw4
1 8
1 8
1 8
1 8
1 8
1 8
1 8
1 8
#Definition of occupation numbers
occopt 3
tsmear 0.05
#Definition of the unit cell
acell 3*7.652
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
#Definition of the atom types
ntypat 1
znucl 13
#Definition of the atoms
natom 1
typat 1
xred 0.0 0.0 0.0
#Definition of the planewave basis set
ecut 8.0
#Definition of the SCF procedure
nstep 50
#toldfe 1.0d-8
prtvol 5
enunit 1
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
---------------------------------------------------------