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kSpin(GridCalc) example gives incorrect spin texture
Date: 2024/11/21 16:28
Name: Soichiro Kikuchi

Dear developers,

My report and question are about kSpin, especially about GridCalc.

I am trying to calculation the spin texture with GridCalc. First, I decided to try GridCalc feature and actually calculated the spin texture according to the example analysis described in the manual. The input files used are 'Au111Surface_GC.dat'.

Calculations were performed without changing the contents of the input file, but the output results were different from the Figure 66 described in the manual. In details, first, the enrgy range of band index is not output correctly. For example, the correct energy range shown in the manual for band index 55 of 'Au111Surface' is -1 to 4.5. However, the energy range of output results are 1 to 30.
Second, vectors are not displayed in the figure. Looking at the output file, we can see that some parts are displayed as 'non'.

No changes have been made, but input file used is noted.


Species.Number      2
<Definition.of.Atomic.Species
  Au  Au7.0-s3p2d2  Au_CA19
  H    H6.0-s2p1      H_CA19
Definition.of.Atomic.Species>


Atoms.Number        4
Atoms.SpeciesAndCoordinates.Unit  FRAC  # Ang|AU
<Atoms.SpeciesAndCoordinates
  1  Au    0.10000000000000    0.33333333333333    0.66666666666667    8.5    8.5    0.0    0.0    0.0    0.0    0    off
  2  Au    0.11111111111111    0.66666666666667    0.33333333333333    8.5    8.5    0.0    0.0    0.0    0.0    0    off
  3  Au    0.12222222222222    0.00000000000000    0.00000000000000    8.5    8.5    0.0    0.0    0.0    0.0    0    off
  4  H    0.13333333333333    0.33333333333333    0.66666666666667    0.5    0.5    0.0    0.0    0.0    0.0    0    off
Atoms.SpeciesAndCoordinates>
  #5  H    0.14444444444444    0.66666666666667    0.33333333333333    0.5    0.5    0.0    0.0    0.0    0.0    0    off
  #6  H    0.15555555555555    0.00000000000000    0.00000000000000    0.5    0.5    0.0    0.0    0.0    0.0    0    off

Atoms.UnitVectors.Unit            Ang # Ang|AU
<Atoms.UnitVectors
  211.862723    0.000000    0.000000
    0.000000    2.883086    0.000000
    0.000000  -1.441543    2.496826
Atoms.UnitVectors>

scf.XcType                LSDA-CA    # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization        NC        # On|Off|NC
scf.partialCoreCorrection  on        # On|Off
scf.Hubbard.U     off       # On|Off , default=off
scf.Hubbard.Occupation    dual       # onsite|full|dual , default=dual
scf.SpinOrbit.Coupling      on        # On|Off , default=off
scf.Constraint.NC.Spin      off        # On|Off , default=off
scf.Constraint.NC.Spin.v    1.0        # default=0.0(ev)
scf.ElectronicTemperature  100.0      # default=300 (K)
scf.energycutoff          200.0      # default=150 (Ry)
scf.maxIter                500        # default=40
scf.EigenvalueSolver      Band        # Recursion|Cluster|Band
scf.Kgrid                  1 12 12    # means n1 x n2 x n3
scf.ProExpn.VNA            on        # on|off, default=on
scf.Mixing.Type          Rmm-Diisk    # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight    0.01        # default=0.30
scf.Min.Mixing.Weight      0.001      # default=0.001
scf.Max.Mixing.Weight      0.01        # default=0.40
scf.Mixing.History          30        # default=5
scf.Mixing.StartPulay      20        # default=6
scf.criterion            1.0e-8      # default=1.0e-6 (Hartree)
ESM.switch                off        # off, on1=v|v|v, on2=m|v|m, on3=v|v|m, on4=on2+EF
ESM.buffer.range          4.5        # default=10.0 (ang)
ESM.wall.switch            on
ESM.wall.position          6.7        # default=10.0 (ang)
ESM.wall.height          100.0        # default=100.0 (eV)

1DFFT.NumGridK            900        # default=900
1DFFT.NumGridR            900        # default=900
1DFFT.EnergyCutoff        3600.0      # default=3DFFT.EnergyCutoff*3.0 (Ry)

Band.dispersion              on        # on|off, default=off
Band.Nkpath                3
<Band.kpath
  135  0.0  0.500000  0.000000    0.0  0.000000  0.000000    M  G
  135  0.0  0.000000  0.000000    0.0  0.333333  0.333333    G  K
  135  0.0  0.333333  0.333333    0.0  0.500000  0.000000    K  M
Band.kpath>

Filename.scfout    Au111Surface_GC.scfout # default: default
Filename.outdata  Au111Surface_GC    # default: default
Calc.Type          GridCalc            # default: MulPOnly
Energy.Range        -1.0  1.0          # eV; default: -0.5  0.5
Search.kCentral      0.0  0.0  0.0    # default: 0.0  0.0  0.0
Calc.Type.3mesh      2                # default: 1
kRange.3mesh        0.5  0.5          # default: 0.5  0.5
k-plane.1stStep      14 14            # default: 2 2
Calc.Bandbyband      Off              # default: Off
Calc.Band.Min        55
Calc.Band.Max        56
MulP.Vec.Scale      0.1  0.1  0.1    # default: 1.0  1.0  1.0
Filename.atomMulP  Au111Surface_GC.AtomMulP # default: default
Filename.xyzdata  Au111Surface_GC_MC      # default: default
Num.of.Extract.Atom        3                # default: 1
Extract.Atom              1 2 3            # default: 1 2 ... (Num.of.Extract.Atom)
Data.Reduction            1                # default: 1



I would like to know that what is the cause of these problems.

Thank you very much.
メンテ
Page: [1]

Re: kSpin(GridCalc) example gives incorrect spin texture ( No.1 )
Date: 2024/11/21 19:46
Name: Naoya Yamaguchi

Hi,

I checked the fragments of your input file, and indeed most of the parameters are as they were.
Based on that, I made the minimum amount of modification to the file name, etc., and was able to reproduce Figure 66.

In many cases, these problems are a matter of human error by the user.
There may be a problem with the build of OpenMX, or at least it doesn't seem to be a problem with the input file.

Regards,
Naoya Yamaguchi
メンテ
Re: kSpin(GridCalc) example gives incorrect spin texture ( No.2 )
Date: 2024/11/21 22:17
Name: Soichiro Kikuchi

Dear Dr.Yamaguchi,

Thank you very much for your reply.

I will review the calculation process again.
I would appreciate it if you could tell me how you modified the file names, etc. foe reference.
In addition, I would like to know what 'the build of OpenMX' means.

Regards
Soichiro Kikuchi
メンテ
Re: kSpin(GridCalc) example gives incorrect spin texture ( No.3 )
Date: 2024/11/22 04:45
Name: Naoya Yamaguchi

Dear Kikuchi-san,

>I would appreciate it if you could tell me how you modified the file names, etc. foe reference.

Except for keywords that need to be edited to match the actual computer's situation, such as `DATA.PATH`, nothing has been changed in essence.

>Looking at the output file, we can see that some parts are displayed as 'non'.

It is thought that this is `nan` (https://ja.wikipedia.org/wiki/NaN ), but if this is the case, there is a problem with the creation of the `kSpin` or `openmx` executable file, and it is presumed that some kind of problem is occurring on your computer.

If the build is a problem, it will be necessary to carry out a detailed review, such as reviewing the compilation and linking methods.

At the very least, we confirmed that the input file bundled with OpenMX worked correctly when it was released.

Regards,
Naoya Yamaguchi
メンテ
Re: kSpin(GridCalc) example gives incorrect spin texture ( No.4 )
Date: 2024/11/27 01:27
Name: Soichiro Kikuchi

Dear Dr.Yamaguchi,

Thank you very much for your advice.

I actually redid the compilation and was able to calcurate as in the example.

And the vectors also no longer displays "non".
However, I am left with the only problem that the vectors are not displayed on the figure. Is this just a problem with the plotting?

Regards,
Soichiro Kikuchi
メンテ
Re: kSpin(GridCalc) example gives incorrect spin texture ( No.5 )
Date: 2024/11/28 13:51
Name: Naoya Yamaguchi

Dear Kikuchi-san,

More specific information is needed to identify the problem.
First, could you paste a list of the output files?

Regards,
Naoya Yamaguchi
メンテ
Re: kSpin(GridCalc) example gives incorrect spin texture ( No.6 )
Date: 2024/11/29 01:16
Name: Soichiro Kikuchi

Dear Dr.Yamaguchi

Thank you very much for your reply.

The problem has been successfully resolved.
Thanks for the advice.

Regards,
Soichiro Kikuchi
メンテ

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