 Re: kSpin state population ( No.1 ) |
- Date: 2023/03/04 02:15
- Name: Naoya Yamaguchi
- Hi,
The population may not be comprised of contributions of all the atoms.
You can find that `Num_Ele` is 1 by setting the total number of atoms to `Num.of.Extract.Atom`.
Regards,
Naoya Yamaguchi
|
| Re: kSpin state population ( No.2 ) |
- Date: 2023/03/04 04:18
- Name: Malone
- Dear Naoya Yamaguchi,
A running sequence
openmx ./work/Au111_Surface_BD.dat
kSpin ./work/Au111_Surface_BD.dat
MulPCalc ./work/Au111_Surface_BD.dat
but where the the atom #4 (hydrogen) is deleted produces this:
$ cat Au111Surface_BD_MC.MulPop | head -n 10
# kx[/Ang.] ky[/Ang.] kz[/Ang.] Eig[eV] Num_Ele N_{alpha} N_{beta} Spin_x Spin_y Spin_z k1D[/Ang.]
0.000000 1.089661 0.629122 -0.060125 0.416760 0.395231 0.021529 0.020573 -0.004613 0.037370 0.000002
0.000000 1.081590 0.624462 -0.065125 0.407762 0.376064 0.031698 0.025222 -0.000912 0.034437 0.004932
0.000000 1.073517 0.619800 -0.079945 0.421011 0.409533 0.011478 0.010586 -0.002663 0.039806 0.009864
0.000000 1.065446 0.615140 -0.104074 0.417756 0.406821 0.010935 0.009076 -0.002975 0.039589 0.014796
0.000000 1.057375 0.610480 -0.136729 0.413022 0.402010 0.011012 0.008466 -0.004232 0.039100 0.019728
0.000000 1.049302 0.605820 -0.176950 0.403464 0.382957 0.020507 0.015614 -0.000779 0.036245 0.024660
0.000000 1.041231 0.601160 -0.223686 0.392339 0.360022 0.032317 0.021255 0.000058 0.032771 0.029592
0.000000 1.033160 0.596500 -0.275880 0.385865 0.347830 0.038035 0.021528 0.003392 0.030980 0.034524
0.000000 1.025088 0.591840 -0.332521 0.382047 0.347437 0.034610 0.019893 0.000192 0.031283 0.039457
Relevant excerpts from the input file:
Atoms.Number 3
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
Atoms.SpeciesAndCoordinates>
.......
.......
.......
#
# Spin textures; Mulliken population
#
Filename.scfout Au111Surface.scfout # default: default
Filename.outdata Au111Surface_BD # default: default
Calc.Type BandDispersion # default: MulPOnly
Energy.Range -1.0 1.0 # eV; default: 0.0 0.0
Band.Nkpath 2
<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 -0.500000 0.000000 G -M
Band.kpath>
Filename.atomMulP Au111Surface_BD.AMulPBand # default: default
Filename.xyzdata Au111Surface_BD_MC # default: default
Num.of.Extract.Atom 3 # default: 1
Extract.Atom 1 2 3 # default: 1 2 ... (Num.of.Extract.Atom)
MulP.Vec.Scale 0.1 0.1 0.1 # default: 1.0 1.0 1.0
Data.Reduction 1 # default: 1
 |
| Re: kSpin state population ( No.3 ) |
- Date: 2023/03/04 14:41
- Name: Naoya Yamaguchi
- Dear Malone,
I tried your case, but the issue was not be reproduced.
$ head -n 10 3098_BD_MC.MulPop
# kx[/Ang.] ky[/Ang.] kz[/Ang.] Eig[eV] Num_Ele N_{alpha} N_{beta} Spin_x Spin_y Spin_z k1D[/Ang.]
0.000000 1.089661 0.629122 -0.060125 1.000000 0.782800 0.217200 0.077912 0.005585 0.056560 0.000002
0.000000 1.081590 0.624462 -0.065125 1.000001 0.673164 0.326837 0.087254 0.021746 0.034633 0.004932
0.000000 1.073517 0.619800 -0.079945 1.000001 0.799222 0.200779 0.071104 0.024448 0.059844 0.009864
0.000000 1.065446 0.615140 -0.104074 1.000000 0.767025 0.232975 0.073912 0.029831 0.053405 0.014796
0.000000 1.057375 0.610480 -0.136729 1.000001 0.700723 0.299278 0.083957 0.023656 0.040144 0.019728
0.000000 1.049302 0.605820 -0.176950 1.000001 0.550446 0.449555 0.086496 0.040140 0.010089 0.024660
0.000000 1.041231 0.601160 -0.223686 1.000000 0.618928 0.381072 0.087560 0.030480 0.023786 0.029592
0.000000 1.033160 0.596500 -0.275880 1.000000 0.477135 0.522865 0.083524 0.045741 -0.004573 0.034524
0.000000 1.025088 0.591840 -0.332521 1.000000 0.687334 0.312666 0.083229 0.025946 0.037467 0.039457
This issue might come from your environment. You may reinstall the OpenMX package with the latest patch.
Regards,
Naoya Yamaguchi
|
| Re: kSpin state population ( No.4 ) |
- Date: 2023/03/08 06:49
- Name: Malone
- Dear Naoya Yamaguchi,
Okay, the problem with 1 is solved by the patch. However, I wonder why the spin moments are always small even if the alpha-beta difference is large. For example, I expect <S_z> = 1 in case of a full spin polarization (Na = 1, Nb = 0).
I want to note also that the MulPop output differs from yours:
# kx[/Ang.] ky[/Ang.] kz[/Ang.] Eig[eV] Num_Ele N_{alpha} N_{beta} Spin_x Spin_y Spin_z k1D[/Ang.]
0.000000 1.089661 0.629122 -0.060125 1.000000 0.159790 0.840210 0.020075 0.065659 -0.068042 0.000002
0.000000 1.081590 0.624462 -0.065125 1.000000 0.486368 0.513632 0.083378 0.048133 -0.002726 0.004932
0.000000 1.073517 0.619800 -0.079945 1.000000 0.073776 0.926224 0.040638 -0.019787 -0.085245 0.009864
0.000000 1.065446 0.615140 -0.104074 1.000000 0.062194 0.937806 0.037102 -0.015095 -0.087561 0.014796
0.000000 1.057375 0.610480 -0.136729 1.000000 0.021778 0.978222 0.005396 0.000216 -0.095644 0.019728
0.000000 1.049302 0.605820 -0.176950 1.000000 0.773647 0.226353 0.042713 -0.066020 0.054729 0.024660
0.000000 1.041231 0.601160 -0.223686 1.000000 0.048846 0.951154 -0.027398 0.010432 -0.090231 0.029592
0.000000 1.033160 0.596500 -0.275880 1.000000 0.083373 0.916627 -0.026689 0.035520 -0.083325 0.034524
|
| Re: kSpin state population ( No.5 ) |
- Date: 2023/03/08 17:29
- Name: Naoya Yamaguchi
- Dear Malone,
Your model is too thin to realize the electronic bands with the k-resolved spin polarization such as the Rashba spin splitting. For the Au(111) surface, one of the previous studies said that 23 atomic layers were required: https://doi.org/10.1088/0953-8984/21/6/064239 . In the example, the hydrogen was added as a trick to avoid it.
Regards,
Naoya Yamaguchi
|
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kSpin state population