ERROR: PAOs of lead atoms can overlap only to the next nearest region. |
- Date: 2018/07/19 00:47
- Name: M.Sh
- hello dear openmx users and developers
I have encountered this error while I was calculating BP5* properties. I have calculated band structure etc.for this material. as soon as I put hks input at the top to make it a lead for my negf calculations, I've encountered the following error:
"
The length between atomA=2 and atomB=1 is too short for the transport calculation.
distance=13.575939 rcutA=7.000000 rcutB=7.000000
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
"
I have searched and read about it, but haven't found anything useful. the problem is that the PAO cutoff radius of both P and B are 7. and the distance is 13.57 (as the error says). I don't see how can I overcome this? should I reduce cutoff? is it possible?
*:https://www.nature.com/articles/s41598-017-02011-9
here is the input file & at the end is the full std.out of my run:
ps*: I have put the result of MD of the previous runs..
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Lead_BP5
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
NEGF.output_hks on
NEGF.filename.hks Lead-BP5.hks
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
B B7.0-s2p1 B_PBE13
P P7.0-s2p2 P_PBE13
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 6
Atoms.SpeciesAndCoordinates.Unit ANG # Ang|AU
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 B 0.000000000 0.000000000 10.63599990 1.5 1.5
2 P 2.271805000 2.271805000 10.63599970 2.5 2.5
3 P 0.730099300 3.235931100 9.225252000 2.5 2.5
4 P 3.235931100 3.813510700 12.04674770 2.5 2.5
5 P 3.813510700 1.307678900 9.225252000 2.5 2.5
6 P 1.307678900 0.730099300 12.04674770 2.5 2.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
4.54361000000000 0.00000000000000 0.00000000000000
0.00000000000000 4.54361000000000 0.00000000000000
0.00000000000000 0.00000000000000 21.27200000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 300 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 40 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 20 20 5 # means 4x4x4
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.040 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 5 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
#
# MD or Geometry Optimization
#
MD.Type opt # Nomd|Constant_Energy_MD|Opt
MD.maxIter 30 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 10 10 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
Band.Nkpath 3
<Band.kpath
25 0.0 0.0 0.0 0.5 0.0 0.0 G X
25 0.5 0.0 0.0 0.5 0.5 0.0 X M
25 0.5 0.5 0.0 0.0 0.0 0.0 M G
Band.kpath>
stdout:
The number of threads in each node for OpenMP parallelization is 1.
*******************************************************
*******************************************************
Welcome to OpenMX Ver. 3.8.5
Copyright (C), 2002-2014, T. Ozaki
OpenMX comes with ABSOLUTELY NO WARRANTY.
This is free software, and you are welcome to
redistribute it under the constitution of the GNU-GPL.
*******************************************************
*******************************************************
<Input_std> Your input file was normally read.
<Input_std> The system includes 2 species and 6 atoms.
*******************************************************
PAO and VPS
*******************************************************
<SetPara_DFT> PAOs of species B were normally found.
<SetPara_DFT> PAOs of species P were normally found.
<SetPara_DFT> VPSs of species B were normally found.
B_PBE13.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<SetPara_DFT> VPSs of species P were normally found.
P_PBE13.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
*******************************************************
Fourier transform of PAO and projectors of VNL
*******************************************************
<FT_PAO> Fourier transform of pseudo atomic orbitals
<FT_NLP> Fourier transform of non-local projectors
<FT_ProExpn_VNA> Fourier transform of VNA separable projectors
<FT_VNA> Fourier transform of VNA potentials
<FT_ProductPAO> Fourier transform of product of PAOs
TRAN_Check_Region_Lead()
The length between atomA=2 and atomB=1 is too short for the transport calculation.
distance=13.575939 rcutA=7.000000 rcutB=7.000000
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
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Re: ERROR: PAOs of lead atoms can overlap only to the next nearest region.