**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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