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Empty ".unfold_orb" file
Date: 2022/12/17 13:49
Name: Shishir Kumar Pandey   <shishir.kr.pandey@gmail.com>

Dear OpenMX developers,
I am a week-old user of OpenMX struggling with obtaining the orbital projection for the band structure of RuCl3. Below is the input file I am using.

DATA.PATH                        /public/home/pandey/software/openmx3.9/DFT_DATA19
System.CurrrentDirectory        ./   
System.Name                      rucl3
level.of.stdout                  1   
level.of.fileout                  1   

# flag of memory leak checker

memory.leak                      on   

# Definition of Atomic Species

Species.Number      2
<Definition.of.Atomic.Species
Ru  Ru7.0-s3p2d2f1      Ru_PBE19
Cl  Cl7.0-s3p2d2f1      Cl_PBE19
Definition.of.Atomic.Species>


<Hubbard.U.values                #  eV
Ru  1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 1.5 2d 0.0 1f 0.0
Cl  1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0 1f 0.0
Hubbard.U.values>

Atoms.Number        8
Atoms.SpeciesAndCoordinates.Unit FRAC  # Ang|AU
<Atoms.SpeciesAndCoordinates          # Unit=AU
1 Ru  0.166669995        0.222000003        0.444000006 7.0 7.0  0.0 0.0 0.0 0.0 0  off
2 Ru  0.166669995        0.555999994        0.112000003 7.0 7.0  0.0 0.0 0.0 0.0 0  off
3 Cl  0.083329998        0.222000003        0.777999997 3.5 3.5  0.0 0.0 0.0 0.0 0  off
4 Cl  0.083329998        0.555000007        0.444000006 3.5 3.5  0.0 0.0 0.0 0.0 0  off
5 Cl  0.083329998        0.888999999        0.111000001 3.5 3.5  0.0 0.0 0.0 0.0 0  off
6 Cl  0.250000000        0.555999994        0.777999997 3.5 3.5  0.0 0.0 0.0 0.0 0  off
7 Cl  0.250000000        0.888999999        0.444000006 3.5 3.5  0.0 0.0 0.0 0.0 0  off
8 Cl  0.250000000          0.222000003        0.111000001 3.5 3.5  0.0 0.0 0.0 0.0 0  off
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit            Ang  #  Ang|AU
<Atoms.UnitVectors                    # unit=AU
9.93042507  9.93042507  9.93042507
-4.86631965  2.43315983  2.43315983
  2.43315983 -4.86631965  2.43315983
Atoms.UnitVectors>

#
# SCF or Electronic System
#

# scf.restart                on          # After scf, for band structure
scf.XcType                GGA-PBE    # LDA|LSDA
scf.Hubbard.U              On          # On|Off , default=off
scf.DFTU.Type              1          # 1:Simplified(Dudarev)|2:General, default=1
scf.Hubbard.Occupation    dual        # onsite|full|dual, default=dual
scf.SpinPolarization      nc          # On|Off
scf.SpinOrbit.Coupling    on
scf.partialCoreCorrection  On          # On|Off
scf.ElectronicTemperature  300.0      # default=300 (K)
scf.energycutoff          170.0      # default=150 (Ry)
scf.maxIter                300          # default=40
scf.EigenvalueSolver      Band        # Recursion|Cluster|Band
scf.Kgrid                  2 7 7      # means 4x4x4
scf.Mixing.Type          Rmm-Diis    # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight    0.20      # default=0.30
scf.Min.Mixing.Weight      0.030      # default=0.001
scf.Max.Mixing.Weight      0.500      # default=0.40
scf.Mixing.History          7          # default=5
scf.Mixing.StartPulay      30        # default=6
scf.criterion            1.0e-4      # default=1.0e-6 (Hartree)
#scf.lapack.dste          dstevx      # dstegr|dstedc|dstevx, default=dstegr

#
# MD or Geometry Optimization
#

MD.Type                    Nomd        # Nomd|Constant_Energy_MD|Opt
#MD.maxIter                  20        # default=1
#MD.TimeStep                0.01        # default=0.5 (fs)
#MD.Opt.criterion          1.0e-4      # default=1.0e-4 (Hartree/bohr)

#
# Band dispersion
#

Band.dispersion              off       

Band.Nkpath                3
<Band.kpath
  10  0.0 0.0 0.0  0.0 0.0 0.5  g M
  10  0.0 0.0 0.5  0.0 0.333 0.667 M K
  10  0.0 0.333 0.667  0.0 0.0 0.0  K g
Band.kpath>

Unfolding.Electronic.Band      on      # on|off default=off
Unfolding.LowerBound          -7.5    # default=-10 eV
Unfolding.UpperBound          -6.0    # default= 10 eV
Unfolding.desired_totalnkpt    30
Unfolding.Nkpoint                4

<Unfolding.kpoint
G 0.00000000000 0.00000000000 0.0000000000
M 0.00000000000 0.00000000000 0.5000000000
K 0.00000000000 0.33333333333 0.6666666667
G 0.00000000000 0.00000000000 0.0000000000
Unfolding.kpoint>

I have also used PAO  Ru7.0-s3p2d2 and Cl7.0-s2p2d1f1 but could not succeed in getting orbital projections.
Though, I can successfully obtain the band structure in this setting.
Can you please let me know what could be the potential problem ?

Thanking you and hope to hear from you soon.

Shishir
メンテ
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Re: Empty ".unfold_orb" file ( No.1 )
Date: 2022/12/21 14:09
Name: Shishir Kumar Pandey  <shishir.kr.pandey@gmail.com>

Dear all,
This is a gentle reminder about the problem I posted earlier. My calculation for orbital projections of RuCl3 runs fine but in the end it only generates an empty  .unfold_orb file. It does not write anything in this file despite my calculation running normally and exiting normally.
I would highly appreciate any help.

Thank you.
Sincerely,
Shishir
メンテ
Re: Empty ( No.2 )
Date: 2022/12/21 22:44
Name: T. Ozaki

Hi,

There is no state in between 

Unfolding.LowerBound          -7.5    # default=-10 eV
Unfolding.UpperBound          -6.0    # default= 10 eV

where the energy is measured from the chemical potential.

This is the reason why you got the empty file.
You need to adjust the energy range for which you want to find the projection.

Also, the following parameter settings for SCF might be better

scf.Mixing.Type          Rmm-Diish 
scf.Init.Mixing.Weight    0.001     
scf.Min.Mixing.Weight      0.001   
scf.Max.Mixing.Weight      0.200   
scf.Mixing.History        30     
scf.Mixing.StartPulay      30     
scf.criterion            1.0e-6   

Regards,

TO
メンテ
Re: ".unfold_orb" file ( No.3 )
Date: 2022/12/22 14:00
Name: Shishir Kumar Pandey  <shishir.kr.pandey@gmail.com>

Dear Prof. Ozaki,
Thank you very much for your reply and guidance. I will run the calculations with the setting provided by you.

Thank you again.

Sincerely,
Shishir
メンテ

Page: [1]