Band structure of GW calculations

[zhooshmand]

Dear All
I have calculated band structure in GW. I use 4*4*4 mesh of kpoints in three directions:
Gamma-X, X-M, M-Gamma
for each of sections I set variables and I attached them to this email. I have 2 questions:

1. When I want to set Fermi energy to zero, should I subtract new Fermi energy at the end lines of tgw2_3.out for both GW energy and LDA? I mean is it possible to use this new Fermi energy even for LDA results?

2. the band structure of Gamma-X, and X-M are not consistent with each other.please let me know what is the problem? can applying of time reversal symmetry in only one of them be the problem?

I am waiting for your replies.






tgw2_1.in for Gamma-X
# Crystalline:
# Create the KSS file
spinat 0.0 0.0 4.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
kssform 1
nbandkss 70
nband 100
prtwf 0
nsppol 2


#Definition of occupation numbers
occopt 3
tsmear 0.001
iscf 5

#Definition of the unit cell
acell 10.212836 10.375352 22.583550

#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 3
znucl 44 38 8

#Definition of the atoms
natom 7
typat 1 2 2 3 3 3 3
xred 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.64630000
0.00000000 0.00000000 0.35370000
0.00000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.83790000
0.00000000 0.00000000 0.16210000

#Definition of the planewave basis set
ecut 10.0

#Definition of the k-point grid
kptopt 1
ngkpt 4 1 1
nshiftk 4
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.0 0.0
istwfk 5*1

#Definition of the SCF procedure
nstep 30
toldfe 1.0d-7

prtvol 5
enunit 1


-----------------------------------------------------------------------------------------------------------------------------------------------------------------------
tgw2_2.in for Gamma-X
# Crystalline aluminum :
# create the screening file

#Parameter for the screening calculation
spinat 0.0 0.0 4.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
optdriver 3
gwcalctyp 2
nband 100
ecuteps 8.0
ecutwfn 8.0

nfreqim 8
nfreqre 40
freqremax 1.
nsppol 2



#Definition of occupation numbers
occopt 3
tsmear 0.001
iscf 5
#Definition of the unit cell
acell 10.212836 10.375352 22.583550

#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 3
znucl 44 38 8

#Definition of the atoms
natom 7
typat 1 2 2 3 3 3 3
xred 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.64630000
0.00000000 0.00000000 0.35370000
0.00000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.83790000
0.00000000 0.00000000 0.16210000

#Definition of the planewave basis set
ecut 10.0

#Definition of the k-point grid
kptopt 1
ngkpt 4 1 1
nshiftk 4
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.0 0.0
istwfk 5*1

#Definition of the SCF procedure
nstep 30
toldfe 1.0d-7

prtvol 5
enunit 1
-------------------------------------------------------------------------------------------------------------------------------------------------------------------------

tgw2_3.in for Gamma-X
# Crystalline:
# calculation of the quasi-particle Fermi energy

#Parameters for the GW calculation
spinat 0.0 0.0 4.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
0.0 0.0 1.0
optdriver 4
nband 100
ecutsigx 8.0
ecutwfn 8.0
nsppol 2
gwcalctyp 12

nkptgw 5
kptgw
0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00

bdgw
5 50
5 50
5 50
5 50
5 50

#Definition of occupation numbers
occopt 3
tsmear 0.001
iscf 5


#Definition of the unit cell
acell 10.212836 10.375352 22.583550

#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 3
znucl 44 38 8

#Definition of the atoms
natom 7
typat 1 2 2 3 3 3 3
xred 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.64630000
0.00000000 0.00000000 0.35370000
0.00000000 0.50000000 0.00000000
0.50000000 0.00000000 0.00000000
0.00000000 0.00000000 0.83790000
0.00000000 0.00000000 0.16210000


#Definition of the planewave basis set
ecut 10.0

#Definition of the k-point grid
kptopt 1
ngkpt 4 1 1

#64 k points
nshiftk 4
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.0 0.0
istwfk 5*1
#256 k points
#nshiftk 4
#shiftk 0 0 0 1/2 1/2 0 1/2 0 1/2 0 1/2 1/2
#istwfk 64*1

#Definition of the SCF procedure
nstep 30
toldfe 1.0d-7

prtvol 5
enunit 1
------------------------------------------------------------------------------------------------------------------------------------------------------

Best
Zahra