Error in NEGF lead calculation |
- Date: 2023/12/20 17:50
- Name: P. Li
- Hi,everyone,I want to do a NEGF calculation in which the lead and the scattering region contain one layer of 2D material and metals, in my .dat file, I had such input contents:
#
# Definition of Atomic Species
#
Species.Number 4
<Definition.of.Atomic.Species
Co Co8.0H-s2p1d1 Co_PBE19H
Pt Pt9.0-s1p1d1 Pt_PBE19
B B8.0-s1p1 B_PBE19
N N6.0-s1p1 N_PBE19
Definition.of.Atomic.Species>
NEGF.output_hks true
NEGF.filename.hks left-lead.hks
#
# Atoms
#
Atoms.Number 16
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Co 0.000000000 1.391295671 7.056669712 10.0 7.0
2 Co 1.391468763 3.801390409 7.056669712 10.0 7.0
3 Co -1.391469121 3.801390409 7.056669712 10.0 7.0
4 Co 2.596367121 3.049269915 9.034641266 10.0 7.0
5 Co 1.253804564 0.723884404 9.034641266 10.0 7.0
6 Co 3.938929081 0.723884404 9.034641266 10.0 7.0
7 Pt 0.000000000 2.998025656 9.020135880 8.0 8.0
8 Pt 2.596366882 1.499012828 7.015049934 8.0 8.0
9 B 0.000000000 0.000000000 11.128844261 1.5 1.5
10 B -1.296001077 2.249779463 11.187797546 1.5 1.5
11 B 0.000000000 4.494518757 11.187797546 1.5 1.5
12 B 1.296000719 2.249779463 11.187797546 1.5 1.5
13 N 1.299963951 0.750534594 11.242408752 2.5 2.5
14 N 0.000000000 2.998025894 11.367783546 2.5 2.5
15 N 3.892769337 0.750534594 11.242408752 2.5 2.5
16 N 2.596366882 2.995969772 11.242408752 2.5 2.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
5.1927332878 0.0000000000 0.0000000000
-2.5963666439 4.4970389423 0.0000000000
0.0000000000 0.0000000000 20.0000000000
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 200.0 # default=150 (Ry)
#scf.Ngrid 140 140 100 # about=200 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 32 2 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Kerker.factor 10.0 # default=1
scf.Init.Mixing.Weight 0.1 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.4 # default=0.40
scf.Mixing.History 40 # default=5
#scf.Mixing.StartPulay 10 # default=6
#scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type Nomd # Opt|EF|BFGS|RF|DIIS
MD.Opt.DIIS.History 18 # default=3
MD.Opt.StartDIIS 6 # default=5
MD.Opt.EveryDIIS 5 # default=10
MD.maxIter 2000 #
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.)
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
#<Band.KPath.UnitCell
# 5.1927332878 0.0000000000 0.0000000000
# -2.5963666439 4.4970389423 0.0000000000
# 0.0000000000 0.0000000000 20.0000000000
#Band.KPath.UnitCell>
Band.Nkpath 2
<Band.kpath
301 0.0 0.0 0.0 0.33333333333333333333 0.3333333333333333333333 0 G M
301 0.5 0.0 0.0 0.33333333333333333333 0.3333333333333333333333 0 M K
Band.kpath>
However, I've got the following error messages:
TRAN_Check_Region_Lead()
TRAN_Check_Region_Lead()
The length between atomA=2 and atomB=3 is too short for the transport calculation.
distance=14.366696 rcutA=8.000000 rcutB=8.000000
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
The coordinates of atoms are fully relaxed structure from VASP software. I can't understand what kind of Lead should be set in OpenMX,
Could anyone help me with this?
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