[QE-users] Why does the dipole correction fail?

宋克楠 songkn at bgi-graphene.com
Wed Oct 16 10:54:55 CEST 2024


Dear All,
I am doing the dipole correction to my slab system, where the dipole is added along the z axis.
This is my input file in the SCF calculation step.
&CONTROL
 title = 'Graphene_SiO2',
 calculation = 'scf',
 restart_mode = 'from_scratch',
 tefield = .true.,
 dipfield = .true.,
 pseudo_dir = './'
/
&SYSTEM
 ibrav = 0,
 nat = 2,
 ntyp = 1,
 ecutwfc = 50,
 ecutrho = 200,
 nosym = .true.,
 noinv = .true.,
 noncolin =.true.,
 lspinorb=.true.,
 edir = 3,
 eopreg = 0.2,
 emaxpos = 0.8,
 eamp = 0.001,
 nbnd = 50,
 occupations = 'smearing',
 degauss = 1d-9,
 vdw_corr = DFT-D3,
 smearing = 'gaussian'
/
&ELECTRONS
 electron_maxstep = 100,
 conv_thr = 1.0d-9,
 mixing_mode = 'plain',
 mixing_beta = 0.8d0,
 diagonalization = 'david'
/
&IONS
 ion_positions = 'from_input'
/
&CELL
 cell_dynamics = 'none'
/
ATOMIC_SPECIES
 Si 14.0 Si_ONCV_PBE_fr.upf
 O 8.0 O_ONCV_PBE_fr.upf
 C 12.0 C_ONCV_PBE_fr.upf
CELL_PARAMETERS (angstrom)
 4.9130001068 0.0000000000 0.0000000000
 -2.4565000534 4.2547829013 0.0000000000
 0.0000000000 0.0000000000 27.7607002258
ATOMIC_POSITIONS (crystal)
Si 0.52990000 0.52990000 0.48013653
Si 0.00000000 0.47010000 0.41523428
Si 0.47010000 0.00000000 0.35033203
O 0.85400000 0.58640000 0.45692101
O 0.26760000 0.41360000 0.43844982
O 0.14600000 0.73240000 0.37354756
O 0.73240000 0.14600000 0.39201875
O 0.58640000 0.85400000 0.30864531
O 0.41360000 0.26760000 0.32711649
C 0.52990000 0.02990000 0.58820290
C 0.69656667 0.36323333 0.58820290
C 0.52990000 0.52990000 0.58820290
C 0.69656667 0.86323333 0.58820290
C 0.02990000 0.02990000 0.58820290
C 0.19656667 0.36323333 0.58820290
C 0.02990000 0.52990000 0.58820290
C 0.19656667 0.86323333 0.58820290
K_POINTS automatic
15 15 1 1 1 1
This is my input file in the pp.x calculation step.
&INPUTPP
prefix = 'pwscf',
outdir = './',
plot_num = 11,
/
&PLOT
fileout = 'dipole.dat',
/
This is my input file in the average.x calculation step.
1
tmp.pp
1.0
3000
3
3.0
Then I obtain the avg.dat file. When I plot the dipole, I see no correction to the system at all.
Would anyone please give me some suggestions on how to apply the correct the dipole to the system?
Thank you in advance.
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