Error in the LDA+U setting |
- Date: 2022/04/27 03:23
- Name: Kieran
<skn_neu@hotmail.co.uk>
- Dear All,
I am using the LDA+U correction for Mn d orbitals but I obtained the error message. I paste my input file below.
System.CurrrentDirectory ./ # default=./ System.Name 2sp level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) Filename.scfout 2sp.scfout DATA.PATH /home/ksong/software/OpenMX3.9/openmx3.9/DFT_DATA19 Species.Number 3 <Definition.of.Atomic.Species Mn Mn6.0-s3p2d1 Mn_PBE19 Bi Bi8.0-s3p2d2 Bi_PBE19 Te Te7.0-s3p2d2 Te_PBE19 Definition.of.Atomic.Species> Atoms.Number 14 Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU <Atoms.SpeciesAndCoordinates 1 Mn 0.666666667 0.333333333 0.299406060 20.0 5.0 off 2 Mn 0.333333333 0.666666667 0.598812120 5.0 20.0 off 3 Bi 0.000000000 0.000000000 0.381634940 7.5 7.5 off 4 Bi 0.666666667 0.333333333 0.681041000 7.5 7.5 off 5 Bi 0.000000000 0.000000000 0.516583240 7.5 7.5 off 6 Bi 0.333333333 0.666666667 0.217177180 7.5 7.5 off 7 Te 0.000000000 0.000000000 0.264399520 8.0 8.0 off 8 Te 0.666666667 0.333333333 0.419165490 8.0 8.0 off 9 Te 0.666666667 0.333333333 0.563805580 8.0 8.0 off 10 Te 0.333333333 0.666666667 0.718571560 8.0 8.0 off 11 Te 0.000000000 0.000000000 0.633818670 8.0 8.0 off 12 Te 0.666666667 0.333333333 0.179646630 8.0 8.0 off 13 Te 0.333333333 0.666666667 0.479052690 8.0 8.0 off 14 Te 0.333333333 0.666666667 0.334412610 8.0 8.0 off Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit Ang # Ang|AU <Atoms.UnitVectors 4.3338000000 0.0000000000 0.0000000000 -2.1669000000 3.75318087852 0.0000000000 0.0000000000 0.0000000000 45.5457270000 Atoms.UnitVectors> # SCF or Electronic System scf.XcType LSDA-CA # 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.Hubbard.U on scf.Hubbard.Occupation dual scf.restart off # on|off,default=off 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
<Hubbard.U.values # eV Mn 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 5.34 Bi 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 Te 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 Hubbard.U.values>
Band.dispersion on # on|off, default=off Band.Nkpath 2 <Band.kpath 100 0.5 0.0 0.0 0.0 0.0 0.0 M G 100 0.0 0.0 0.0 0.3333333333 0.3333333333 0.0 G K Band.kpath>
Here is the error message below.
The number of threads in each node for OpenMP parallelization is 1.
******************************************************* ******************************************************* Welcome to OpenMX Ver. 3.9.9 Copyright (C), 2002-2019, 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. ******************************************************* *******************************************************
Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates) Please check your input file Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates) Please check your input file Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates) Please check your input file Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates) Please check your input file Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates) Please check your input file Invalid flag for LDA+U (Atoms.SpeciesAndCoordinates) Please check your input file
I am not sure what is wrong in the setting for Atoms.SpeciesAndCoordinates secton. Would anyone please give me some suggestions on the solution?
Thank you in advanced.
Kieran
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