Total Number of k points and bands for the orbital analysis |
- Date: 2026/02/24 01:29
- Name: Kieran
<masrfa@googlemail.com>
- Dear All,
I am doing the calculation for the unit cell to get the orbital projection analysis. This is my input file content.
System.CurrrentDirectory ./ # default=./
System.Name 2.11
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
Filename.scfout Slab.scfout
DATA.PATH /gpfs/work/chips/kenansong/RESOURCE/DFT_DATA19
Species.Number 2
<Definition.of.Atomic.Species
Co Co6.0H-s3p2d1 Co_PBE19H
C C6.0-s2p2d1 C_PBE19
Definition.of.Atomic.Species>
Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Co 0.333333333 0.666666666 0.204550000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
2 Co 0.666666666 0.333333333 0.250000000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
3 Co 0.333333333 0.666666666 0.295450000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
4 Co 0.666666666 0.333333333 0.340910000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
5 Co 0.333333333 0.666666666 0.386360000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
6 Co 0.666666666 0.333333333 0.431820000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
7 Co 0.333333333 0.666666666 0.477270000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
8 Co 0.666666666 0.333333333 0.522730000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
9 Co 0.333333333 0.666666666 0.568180000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
10 Co 0.666666666 0.333333333 0.613640000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
11 C 0.333333333 0.666666666 0.6607813582348136 2.0 2.0 0.0 0.0 0.0 0.0 1 off
12 C 0.666666666 0.333333333 0.6607813582348136 2.0 2.0 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.5069999695 0.0000000000 0.0000000000
-1.2534999847 2.1711256609 0.0000000000
0.0000000000 0.0000000000 44.7589988708
Atoms.UnitVectors>
# SCF or Electronic System
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 350.0 # default=150 (Ry)
scf.maxIter 400 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 24 24 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Min.Mixing.Weight 0.005 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
scf.Constraint.NC.Spin On # On|Off, default=off
scf.Constraint.NC.Spin.v 0.5 # default=0.0 (eV)
scf.restart off # on|off,default=off
scf.dftD on
version.dftD 3
DFTD3.damp bj
DFTD.Unit AU
DFTD.rcut_dftD 100.0
DFTD.cncut_dftD 40
DFTD.IntDirection 1 1 1
MD.Type nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
MO.fileout off # on|off
num.HOMOs 4 # default=2
num.LUMOs 1 # default=2
HS.fileout on # on|off, default=off
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 11 11 1 # default = Kgrid1 Kgrid2 Kgrid3
Band.dispersion on # on|off, default=off
Band.Nkpath 2
<Band.kpath
200 0.5 0.0 0.0 0.0 0.0 0.0 M G
200 0.0 0.0 0.0 0.3333333333 0.3333333333 0.0 G K
Band.kpath>
Unfolding.Electronic.Band on # on|off default=off
Unfolding.LowerBound -10.0 # default=-10 eV
Unfolding.UpperBound 6.0 # default= 10 eV
Unfolding.desired_totalnkpt 300
Unfolding.Nkpoint 3
<Unfolding.kpoint
M 0.5 0.0 0.0
G 0.0 0.0 0.0
K 0.3333333333 0.3333333333 0.0
Unfolding.kpoint>
In this input file, I set up 300 for the 'Unfolding.desired_totalnkpt' parameter but the output file, 2.11.unfold_orb, has 37730 lines, which is not an integer multiple of 'Unfolding.desired_totalnkpt' (300). In other words, the number of k points used in this orbital projection analysis is not 300.
Would anyone please tell me how to find the number of k points used in this orbital projection analysis?
Because I set up the energy window (-10 eV ~ 6 eV), the number of eigenstates in this projection is not equal to the total number of orbitals in the system.
Would anyone please also tell me how to find the number of eigenstates taken into account for this orbital projection analysis?
Thank you in advance.
Kieran
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