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There is a rigid shift toward negative energy in the band structure of MoS2 monolayer
Date: 2016/08/22 05:09
Name: Nadia Salami   <nadiasalamii@gmail.com>

Dear users and organizers,

I have relaxed the experimental structure of MoS2 monolayer. Then, the band structure of relaxed MoS2 monolayer has been plotted.
But, it sounds that there is a rigid shift toward negative energy in the band structure of MoS2 monolayer, when it is compared to that of published papers.
I want to sent you the plot of band structure.


Also, details of input file are as follows:
System.CurrrentDirectory ./ # default=./
System.Name MoS2_BS_1
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
#DATA.PATH /home/~/OpenMX_3.8/openmx3.8/DFT_DATA13

#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Mo Mo7.0-s2p2d1 Mo_PBE13
S S7.0-s1p1d1 S_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#

Atoms.Number 3
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Mo 0.0891 -0.01692 1.44348 7.0 7.0
2 S 1.69265 -0.94954 -0.15157 3.0 3.0
3 S 1.69289 -0.94949 3.03943 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
3.2110 0.0000 0.0000
-1.6055 2.7807 0.0000
0.0000 0.0000 20.0000
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
#scf.Constraint.NC.Spin
#scf.Constraint.NC.Spin.v
scf.ElectronicTemperature 10.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
#scf.Ngrid 27 27 27 # this is usually used fore discritization instead of those by #scf.energycutoff #####convergence
scf.maxIter 400 # default=40 maximum number of SCF iterations
scf.EigenvalueSolver band # DC|GDC|Cluster|Band #check for optimise
scf.Kgrid 7 7 1 # means n1 x n2 x n3 (grid to discritize the brillouin zone) scf.EigenvalueSolver band
scf.ProExpn.VNA off # default=on
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 30 # default=5 ### Use a large value, 20 can be a good value
scf.Mixing.StartPulay 5 # default=6
scf.Mixing.EveryPulay 1 # default=5
scf.criterion 1.0e-9 # default=1.0e-6 (Hartree)
scf.restart on
#scf.Electric.Field 0.0 0.0 6.0 # default=0.0 0.0 0.0 (GV/m or 10^9 V/m) The sign of electric #field is taken as that applied to electrons.
scf.SpinOrbit.Coupling off #In case of the inclusion of the spin-orbit coupling, you have #to use j-dependent pseudopotentials. See
#also the Section ’Relativistic effects’ as for the j-dependent pseudopotentials.


#
# 1D FFT
#

1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry)


#
# MD or Geometry Optimization
#

MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)


#
# Band dispersion
#

Band.dispersion on # on|off, default=off

Band.Nkpath 3
<Band.kpath
50 0.00000000000 0.00000000000 0.0000000000 0.00000000000 0.50000000000 0.0000000000 G M
50 0.00000000000 0.50000000000 0.0000000000 0.66666666666 -0.3333333333 0.0000000000 M K
50 0.66666666666 -0.3333333333 0.0000000000 0.00000000000 0.00000000000 0.0000000000 K G
Band.kpath>


#HS.fileout on
Voronoi.charge on
#Dos.fileout on
#Dos.Erange -10.0 10.0
#Dos.Kgrid 28 28 28
scf.restart on
scf.fixed.grid 0.0000000000 0.0000000000 0.0000000000



It will be highly appreciated your guidance and also suggestions.
Best regards,
Nadia



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Re: There is a rigid shift toward negative energy in the band structure of MoS2 monolayer ( No.1 )
Date: 2016/08/22 12:50
Name: T. Ozaki

Hi,

The band energy is taken relative to the top of the valence bands in those papers,
while you are plotting the bands relative to chemical potential. That's the reason
why you found the energy shift.

Regards,

TO
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Page: [1]