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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
メンテ
Page: [1]

Re: Error in the LDA+U setting ( No.1 )
Date: 2022/04/27 12:16
Name: Naoya Yamaguchi

Dear Kieran,

The format of `Atoms.SpeciesAndCoordinates` was wrong. You should follow the NC case explained in the following.
http://www.openmx-square.org/openmx_man3.9/node99.html

Regards,
Naoya Yamaguchi
メンテ

Page: [1]

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