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