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Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation
Date: 2025/11/09 18:59
Name: Kieran   <masrfa@googlemail.com>

Dear All,

I am doing the spin texture. First, I did my SCF calculation with the following input file.

System.CurrrentDirectory        ./    # default=./
System.Name                      2.11
level.of.stdout                  1    # default=1 (1-3)
level.of.fileout                  1    # default=1 (0-2)
Filename.scfout                  Slab.scfout
DATA.PATH    /gpfs/work/chips/kenansong/RESOURCE/DFT_DATA19
Species.Number        2
<Definition.of.Atomic.Species
Co Co6.0H-s3p2d1 Co_PBE19H
C C6.0-s2p2d1 C_PBE19
Definition.of.Atomic.Species>
Atoms.Number        8
Atoms.SpeciesAndCoordinates.Unit  Frac # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Co 0.333330000 0.666670000 0.386990000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
2 Co 0.666670000 0.333330000 0.446520000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
3 Co 0.333330000 0.666670000 0.506060000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
4 Co 0.666670000 0.333330000 0.565590000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
5 Co 0.333330000 0.666670000 0.625130000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
6 Co 0.666670000 0.333330000 0.684670000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
7 C  0.666670000 0.333330000 0.74641555453392387189971083743994 2.0  2.0 0.0 0.0 0.0 0.0 1 off
8 C  0.333330000 0.666670000 0.74641555453392387189971083743994 2.0  2.0 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit            Ang # Ang|AU
<Atoms.UnitVectors
  2.5069999695 0.0000000000  0.0000000000
-1.2534999847 2.1711256609  0.0000000000
  0.0000000000 0.0000000000 34.1725006104
Atoms.UnitVectors>
# SCF or Electronic System
scf.XcType                GGA-PBE    # 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.restart                off        # on|off,default=off
scf.dftD                  on
version.dftD              3
DFTD3.damp                bj
DFTD.Unit                  AU
DFTD.rcut_dftD            100.0
DFTD.cncut_dftD            40
DFTD.IntDirection          1 1 1
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

Band.dispersion            on        # on|off, default=off
Band.Nkpath                  2
<Band.kpath
200 0.5 0.0 0.0 0.0 0.0 0.0 M G
200 0.0 0.0 0.0 0.3333333333 0.3333333333 0.0 G K

After the calculation done, I obtain the 2.11.scfout file and I proceed the kSpin calculation with the following input file.

System.Name              2.11
Calc.Type                MulPOnly
Filename.scfout          2.11.scfout
Filename.kpointdata      spintexturekpoints.dat
Filename.outdata          2.11_MO
Filename.atomMulP  2.11.AtomMulP # default: default

The output file for kSpin calculation is shown below.
******************************************************************
******************************************************************
kSpin:
code for evaluating spin related properties
in momentum space of solid state materials.
Copyright (C), 2019,
Hiroki Kotaka, Naoya Yamaguchi and Fumiyuki Ishii.
This software includes the work that is distributed
in version 3 of the GPL (GPLv3).

Please cite the following article:
H. Kotaka, F. Ishii, and M. Saito,
Jpn. J. Appl. Phys. 52, 035204 (2013).
DOI: 10.7567/JJAP.52.035204.
******************************************************************
******************************************************************


Input filename is "2.11.scfout"


Read the scfout file (2.11.scfout)
***
The file format of the SCFOUT file:  3
And it supports the following functions:
- jx
- polB
- kSpin
- Z2FH
- calB
***

Start "MulPOnly" Calculation (6).

########### ORBITAL DATA ##################
ClaOrb_MAX[0]:  2
ClaOrb_MAX[1]:  8
Total Band (2*n): 220
###########################################

############ CALC TIME ####################
  Total Calculation Time:  0.902667 (s)
###########################################

However, I do not have the 2.11_MO.AtomMulP or 2.11_MO.MulP_s files generated.

Would anyone please tell me what is wrong with my parameter settings?

Thank you in advance.

Kieran
メンテ
Page: [1]

Re: Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation ( No.1 )
Date: 2025/11/10 23:15
Name: Naoya Yamaguchi

Hi,

Can you show the content of `spintexturekpoints.dat`?

Regards,
Naoya Yamaguchi
メンテ
Re: Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation ( No.2 )
Date: 2025/11/11 10:46
Name: Kieran  <masrfa@googlemail.com>

Dear Dr. Yamaguchi,

Yes, this is the content of my spintexturekpoints.dat file.

150
0.0023570226    0.0040824829    0.0000000000 117
-0.0023570226    0.0040824829    0.0000000000 117
-0.0047140452    0.0000000000    0.0000000000 117
-0.0023570226  -0.0040824829    0.0000000000 117
0.0023570226  -0.0040824829    0.0000000000 117
0.0047140452  -0.0000000000    0.0000000000 117
0.0081649658    0.0047140452    0.0000000000 117
0.0047140452    0.0081649658    0.0000000000 117
0.0000000000    0.0094280904    0.0000000000 117
-0.0047140452    0.0081649658    0.0000000000 117
-0.0081649658    0.0047140452    0.0000000000 117
-0.0094280904    0.0000000000    0.0000000000 117
-0.0081649658  -0.0047140452    0.0000000000 117
-0.0047140452  -0.0081649658    0.0000000000 117
-0.0000000000  -0.0094280904    0.0000000000 117
0.0047140452  -0.0081649658    0.0000000000 117
0.0081649658  -0.0047140452    0.0000000000 117
0.0094280904  -0.0000000000    0.0000000000 117
0.0136602540    0.0036602540    0.0000000000 117
0.0122474487    0.0070710678    0.0000000000 117
0.0100000000    0.0100000000    0.0000000000 117
0.0070710678    0.0122474487    0.0000000000 117
0.0036602540    0.0136602540    0.0000000000 117
0.0000000000    0.0141421356    0.0000000000 117
-0.0036602540    0.0136602540    0.0000000000 117
-0.0070710678    0.0122474487    0.0000000000 117
-0.0100000000    0.0100000000    0.0000000000 117
-0.0122474487    0.0070710678    0.0000000000 117
-0.0136602540    0.0036602540    0.0000000000 117
-0.0141421356    0.0000000000    0.0000000000 117
-0.0136602540  -0.0036602540    0.0000000000 117
-0.0122474487  -0.0070710678    0.0000000000 117
-0.0100000000  -0.0100000000    0.0000000000 117
-0.0070710678  -0.0122474487    0.0000000000 117
-0.0036602540  -0.0136602540    0.0000000000 117
-0.0000000000  -0.0141421356    0.0000000000 117
0.0036602540  -0.0136602540    0.0000000000 117
0.0070710678  -0.0122474487    0.0000000000 117
0.0100000000  -0.0100000000    0.0000000000 117
0.0122474487  -0.0070710678    0.0000000000 117
0.0136602540  -0.0036602540    0.0000000000 117
0.0141421356  -0.0000000000    0.0000000000 117
0.0185697131    0.0032743414    0.0000000000 117
0.0177190140    0.0064491937    0.0000000000 117
0.0163299316    0.0094280904    0.0000000000 117
0.0144446725    0.0121205194    0.0000000000 117
0.0121205194    0.0144446725    0.0000000000 117
0.0094280904    0.0163299316    0.0000000000 117
0.0064491937    0.0177190140    0.0000000000 117
0.0032743414    0.0185697131    0.0000000000 117
0.0000000000    0.0188561808    0.0000000000 117
-0.0032743414    0.0185697131    0.0000000000 117
-0.0064491937    0.0177190140    0.0000000000 117
-0.0094280904    0.0163299316    0.0000000000 117
-0.0121205194    0.0144446725    0.0000000000 117
-0.0144446725    0.0121205194    0.0000000000 117
-0.0163299316    0.0094280904    0.0000000000 117
-0.0177190140    0.0064491937    0.0000000000 117
-0.0185697131    0.0032743414    0.0000000000 117
-0.0188561808    0.0000000000    0.0000000000 117
-0.0185697131  -0.0032743414    0.0000000000 117
-0.0177190140  -0.0064491937    0.0000000000 117
-0.0163299316  -0.0094280904    0.0000000000 117
-0.0144446725  -0.0121205194    0.0000000000 117
-0.0121205194  -0.0144446725    0.0000000000 117
-0.0094280904  -0.0163299316    0.0000000000 117
-0.0064491937  -0.0177190140    0.0000000000 117
-0.0032743414  -0.0185697131    0.0000000000 117
-0.0000000000  -0.0188561808    0.0000000000 117
0.0032743414  -0.0185697131    0.0000000000 117
0.0064491937  -0.0177190140    0.0000000000 117
0.0094280904  -0.0163299316    0.0000000000 117
0.0121205194  -0.0144446725    0.0000000000 117
0.0144446725  -0.0121205194    0.0000000000 117
0.0163299316  -0.0094280904    0.0000000000 117
0.0177190140  -0.0064491937    0.0000000000 117
0.0185697131  -0.0032743414    0.0000000000 117
0.0188561808  -0.0000000000    0.0000000000 117
0.0234805342    0.0020542806    0.0000000000 117
0.0232121413    0.0040929268    0.0000000000 117
0.0227670901    0.0061004234    0.0000000000 117
0.0221487675    0.0080614921    0.0000000000 117
0.0213618794    0.0099612080    0.0000000000 117
0.0204124145    0.0117851130    0.0000000000 117
0.0193075988    0.0135193263    0.0000000000 117
0.0180558407    0.0151506493    0.0000000000 117
0.0166666667    0.0166666667    0.0000000000 117
0.0151506493    0.0180558407    0.0000000000 117
0.0135193263    0.0193075988    0.0000000000 117
0.0117851130    0.0204124145    0.0000000000 117
0.0099612080    0.0213618794    0.0000000000 117
0.0080614921    0.0221487675    0.0000000000 117
0.0061004234    0.0227670901    0.0000000000 117
0.0040929268    0.0232121413    0.0000000000 117
0.0020542806    0.0234805342    0.0000000000 117
0.0000000000    0.0235702260    0.0000000000 117
-0.0020542806    0.0234805342    0.0000000000 117
-0.0040929268    0.0232121413    0.0000000000 117
-0.0061004234    0.0227670901    0.0000000000 117
-0.0080614921    0.0221487675    0.0000000000 117
-0.0099612080    0.0213618794    0.0000000000 117
-0.0117851130    0.0204124145    0.0000000000 117
-0.0135193263    0.0193075988    0.0000000000 117
-0.0151506493    0.0180558407    0.0000000000 117
-0.0166666667    0.0166666667    0.0000000000 117
-0.0180558407    0.0151506493    0.0000000000 117
-0.0193075988    0.0135193263    0.0000000000 117
-0.0204124145    0.0117851130    0.0000000000 117
-0.0213618794    0.0099612080    0.0000000000 117
-0.0221487675    0.0080614921    0.0000000000 117
-0.0227670901    0.0061004234    0.0000000000 117
-0.0232121413    0.0040929268    0.0000000000 117
-0.0234805342    0.0020542806    0.0000000000 117
-0.0235702260    0.0000000000    0.0000000000 117
-0.0234805342  -0.0020542806    0.0000000000 117
-0.0232121413  -0.0040929268    0.0000000000 117
-0.0227670901  -0.0061004234    0.0000000000 117
-0.0221487675  -0.0080614921    0.0000000000 117
-0.0213618794  -0.0099612080    0.0000000000 117
-0.0204124145  -0.0117851130    0.0000000000 117
-0.0193075988  -0.0135193263    0.0000000000 117
-0.0180558407  -0.0151506493    0.0000000000 117
-0.0166666667  -0.0166666667    0.0000000000 117
-0.0151506493  -0.0180558407    0.0000000000 117
-0.0135193263  -0.0193075988    0.0000000000 117
-0.0117851130  -0.0204124145    0.0000000000 117
-0.0099612080  -0.0213618794    0.0000000000 117
-0.0080614921  -0.0221487675    0.0000000000 117
-0.0061004234  -0.0227670901    0.0000000000 117
-0.0040929268  -0.0232121413    0.0000000000 117
-0.0020542806  -0.0234805342    0.0000000000 117
-0.0000000000  -0.0235702260    0.0000000000 117
0.0020542806  -0.0234805342    0.0000000000 117
0.0040929268  -0.0232121413    0.0000000000 117
0.0061004234  -0.0227670901    0.0000000000 117
0.0080614921  -0.0221487675    0.0000000000 117
0.0099612080  -0.0213618794    0.0000000000 117
0.0117851130  -0.0204124145    0.0000000000 117
0.0135193263  -0.0193075988    0.0000000000 117
0.0151506493  -0.0180558407    0.0000000000 117
0.0166666667  -0.0166666667    0.0000000000 117
0.0180558407  -0.0151506493    0.0000000000 117
0.0193075988  -0.0135193263    0.0000000000 117
0.0204124145  -0.0117851130    0.0000000000 117
0.0213618794  -0.0099612080    0.0000000000 117
0.0221487675  -0.0080614921    0.0000000000 117
0.0227670901  -0.0061004234    0.0000000000 117
0.0232121413  -0.0040929268    0.0000000000 117
0.0234805342  -0.0020542806    0.0000000000 117
0.0235702260  -0.0000000000    0.0000000000 117

On the other hand, I also follow the official example with the input file, 'file Au111surface_MO.dat', to calculate the spin texture. I referred to the calculation steps in this link https://www.openmx-square.org/openmx_man3.9/node179.html.

The SCF calculation was done successfully; however, the calculation step with kSpin code does not generate these files, Au111Surface_MO.AtomMulP', 'Au111Surface_MO.MulP_s', 'Au111Surface_MO.MulP_p', 'Au111Surface_MO.MulP_p1'...

Would you please tell me what is the possible reason why the kSpin code does not generate these files (Au111Surface_MO.AtomMulP', 'Au111Surface_MO.MulP_s', 'Au111Surface_MO.MulP_p', 'Au111Surface_MO.MulP_p1')?

Thank you very much.

Kind regards,

Kieran
メンテ
Re: Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation ( No.3 )
Date: 2025/11/15 17:48
Name: Naoya Yamaguchi

Dear Kieran,

In my computing environment, the calculation of your case completed successfully.
If nothing appears, it's highly likely that nothing was calculated.
For example, I suspect that the filename `spintexturekpoints.dat` is too long, leading to frequent spelling errors that prevent the calculations from running.

Regards,
Naoya Yamaguchi
メンテ
Re: Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation ( No.4 )
Date: 2025/11/16 18:37
Name: Kieran  <masrfa@googlemail.com>

Dear Dr. Yamaguchi,

I think that this problem is not related to the filename 'spintexturekpoints.dat'. The reason is that I also tried the calculation example with the Au111Surface_MO.dat file and followed the official link (https://www.openmx-square.org/openmx_man3.9/node179.html) to generate the kpoint.in file but the kSpin still does not generate these files (Au111Surface_MO.AtomMulP', 'Au111Surface_MO.MulP_s', 'Au111Surface_MO.MulP_p', 'Au111Surface_MO.MulP_p1'...). The output file was written as follows.

******************************************************************
******************************************************************
kSpin:
code for evaluating spin related properties
in momentum space of solid state materials.
Copyright (C), 2019,
Hiroki Kotaka, Naoya Yamaguchi and Fumiyuki Ishii.
This software includes the work that is distributed
in version 3 of the GPL (GPLv3).

Please cite the following article:
H. Kotaka, F. Ishii, and M. Saito,
Jpn. J. Appl. Phys. 52, 035204 (2013).
DOI: 10.7567/JJAP.52.035204.
******************************************************************
******************************************************************


Input filename is "Au111Surface.scfout"


Read the scfout file (Au111Surface.scfout)
***
The file format of the SCFOUT file:  3
And it supports the following functions:
- jx
- polB
- kSpin
- Z2FH
- calB
***

Start "MulPOnly" Calculation (6).

########### ORBITAL DATA ##################
ClaOrb_MAX[0]:  2
ClaOrb_MAX[1]:  8
Total Band (2*n): 124
###########################################

############ CALC TIME ####################
  Total Calculation Time:  0.089914 (s)
###########################################

On the other hand, I tried another calculation example with the Au111Surface_FL.dat and kSpin code generates these files (Au111Surface_MO.AtomMulP', 'Au111Surface_MO.MulP_s', 'Au111Surface_MO.MulP_p', 'Au111Surface_MO.MulP_p1'...).

Do you think that this problem is related to the installation of the kSpin code; for example, thee related library was not installed properly or some other installation issues?

Thank you again.

Kind regards,

Kieran
メンテ
Re: Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation ( No.5 )
Date: 2025/11/16 20:47
Name: Naoya Yamaguchi

Dear Kieran,

I reminded that Ver. 3.9.9 is missing the fix code for `MulPOnly` in `kSpin`, so that's probably the cause.
https://www.openmx-square.org/forum/patio.cgi?mode=view&no=3044

If you haven't made the above changes, please try doing so.

Regards,
Naoya Yamaguchi
メンテ

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