Respected Members,
Need some help in correcting Bader charge values. I am calculating bader charges for a system in which OH is over graphene. All of the Bader charge is on H 7.3833 and on oxygen its zero. This is wrong because the atomic volume associated with O is just 3.1646 and for Hydrogen its very large 1906.7873. How can I modify my input files so that I can get right amount of the atomic volume and so right amount of charge. Input file and post processing file for bader are shown below.
# X Y Z CHARGE MIN DIST ATOMIC VOL
O 19 2.0705 6.0890 8.3246 0.0000 6.4161 3.1646
H 20 2.3403 4.8158 9.6248 7.3833 1.6483 1906.7873
INPUT FILE
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '/share/QE_pseudo'
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '/share/QE_pseudo'
outdir='./'
prefix='OH-GraphAne'
forc_conv_thr=1.0D-5
! dt = 20
! tefield = .true.
! nstep=3000
/
&system
ibrav= 0
&nbs p; nat= 20, ntyp= 3
ecutwf! c =60.0< br> occupations='smearing'
degauss=0.002
! tot_charge=-1
! lsdvep=.true.
! ep_freq=0.12566
! edir=3
! eamp=-0.020
! emaxpos=0.99
/
&electrons
! scf_must_converge = .false.
mixing_mode='plain'
! /
! &ions
! ion_dynamics = 'damp'
! ion_temperature='not_controlled'
/
CELL_PARAMETERS {angstrom}
7.3561100000000000 0.0000000000000000 0.000
-3.6780550000000000 6.3705781327000000 0.000
0.0000000000000000 0.0000000000000000 15.000
ATOMIC_SPECIES
H 1.0079 H.pw-mt_fhi.UPF
C 12.0111 C.pw-mt_fhi.UPF
O 15.9994 O.pw-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
C 3.521530786&nbs p; 3.767641838 1.943441177
C 4.748793285 1.644327761 1.944917165
C 4.748335033 3.060597033 1.944180588
C -1.380454214 3.767683983 1.942503407
C 5.975309871 0.937050535 1.943097556
C 3.522002747 5.183793240 1.944208581
C 2.296588557 5.890762223 1.944243941
C -0.155076786&n bsp; 1.645474065 &n! bsp;&nbs p; 1.941718462
C -0.155231583 3.061298799 1.943591910
C 2.295584915 3.061255196 1.946917699
C 1.070275951 3.768538428 1.940566173
C 1.070074034 0.938446576 1.942561439
C -1.382026155 5.183921738 1.943795634
C 3.521297419 0.936923384 1.943226758
C -2.607582933 5.892061979 1 .943005667
C -0.155572301 5.890920020 1.943692831
C 2.296255200 1.645199255 1.942616703
C 1.070045711 5.181377829 1.941159581
O 1.095680782 3.222166648 4.405185419
H 1.238412415 2.548407551 5.093224750
K_POINTS {automatic}
3 3 1 0 0 0
POST Processing file
&inputpp
prefix='OH-GraphAne',
outdir='./',
filplot = 'fileout',
plot_num = 0,
! plot_num = 7,
! kband = 2
! lsign = .false.
! ! ; kpoint = 1
/
&plot
iflag = 3,
output_format = 6,
fileout = 'OHGRAPH.cube',
Best wishesNeed some help in correcting Bader charge values. I am calculating bader charges for a system in which OH is over graphene. All of the Bader charge is on H 7.3833 and on oxygen its zero. This is wrong because the atomic volume associated with O is just 3.1646 and for Hydrogen its very large 1906.7873. How can I modify my input files so that I can get right amount of the atomic volume and so right amount of charge. Input file and post processing file for bader are shown below.
# X Y Z CHARGE MIN DIST ATOMIC VOL
O 19 2.0705 6.0890 8.3246 0.0000 6.4161 3.1646
H 20 2.3403 4.8158 9.6248 7.3833 1.6483 1906.7873
INPUT FILE
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '/share/QE_pseudo'
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '/share/QE_pseudo'
outdir='./'
prefix='OH-GraphAne'
forc_conv_thr=1.0D-5
! dt = 20
! tefield = .true.
! nstep=3000
/
&system
ibrav= 0
&nbs p; nat= 20, ntyp= 3
ecutwf! c =60.0< br> occupations='smearing'
degauss=0.002
! tot_charge=-1
! lsdvep=.true.
! ep_freq=0.12566
! edir=3
! eamp=-0.020
! emaxpos=0.99
/
&electrons
! scf_must_converge = .false.
mixing_mode='plain'
! /
! &ions
! ion_dynamics = 'damp'
! ion_temperature='not_controlled'
/
CELL_PARAMETERS {angstrom}
7.3561100000000000 0.0000000000000000 0.000
-3.6780550000000000 6.3705781327000000 0.000
0.0000000000000000 0.0000000000000000 15.000
ATOMIC_SPECIES
H 1.0079 H.pw-mt_fhi.UPF
C 12.0111 C.pw-mt_fhi.UPF
O 15.9994 O.pw-mt_fhi.UPF
ATOMIC_POSITIONS {angstrom}
C 3.521530786&nbs p; 3.767641838 1.943441177
C 4.748793285 1.644327761 1.944917165
C 4.748335033 3.060597033 1.944180588
C -1.380454214 3.767683983 1.942503407
C 5.975309871 0.937050535 1.943097556
C 3.522002747 5.183793240 1.944208581
C 2.296588557 5.890762223 1.944243941
C -0.155076786&n bsp; 1.645474065 &n! bsp;&nbs p; 1.941718462
C -0.155231583 3.061298799 1.943591910
C 2.295584915 3.061255196 1.946917699
C 1.070275951 3.768538428 1.940566173
C 1.070074034 0.938446576 1.942561439
C -1.382026155 5.183921738 1.943795634
C 3.521297419 0.936923384 1.943226758
C -2.607582933 5.892061979 1 .943005667
C -0.155572301 5.890920020 1.943692831
C 2.296255200 1.645199255 1.942616703
C 1.070045711 5.181377829 1.941159581
O 1.095680782 3.222166648 4.405185419
H 1.238412415 2.548407551 5.093224750
K_POINTS {automatic}
3 3 1 0 0 0
POST Processing file
&inputpp
prefix='OH-GraphAne',
outdir='./',
filplot = 'fileout',
plot_num = 0,
! plot_num = 7,
! kband = 2
! lsign = .false.
! ! ; kpoint = 1
/
&plot
iflag = 3,
output_format = 6,
fileout = 'OHGRAPH.cube',
Masood
UNIST, South Korea
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