 Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.1 ) |
- Date: 2022/10/14 15:06
- Name: Naoya Yamaguchi
- Hi,
>I would like to calculate eigenvalues and the eigenvector of grid in the Brillouin zone (perhaps I would require 50x50x50 momentum points).
If you need eigenvalues and eigenvectors at uniformly sampled k-points, you can get them as follows without any code development.
1. Obtain the SCF convergence
2. Edit the restart file (e.g. `*.dat#`) as `scf.maxIter` is set to `1` and `scf.kgrid` is set to `50 50 50`
3. Run the restart calculation
4. Find eigenvalues and eigenvectors in the updated out file
Regards,
Naoya Yamaguchi
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.2 ) |
- Date: 2022/10/14 15:21
- Name: Junyoung
- Thank you very much for the kind and fast reply.
I appreciate a lot.
Best,
Junyoung
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.3 ) |
- Date: 2022/10/18 14:18
- Name: Junyoung
- Hello,
I still got a problem.
How can I present eigenvectors?
Do I have to add or change some of the options below?
#
# 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 200.0 # default=150 (Ry)
scf.maxIter 1 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 50 50 50 # means n1 x n2 x n3
scf.Generation.Kpoint regular # regular|MP
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.Mixing.EveryPulay 6 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.4 ) |
- Date: 2022/10/19 13:28
- Name: Naoya Yamaguchi
- Dear Junyoung,
You can use the following way for the eigenvectors.
http://www.openmx-square.org/openmx_man3.9/node92.html
Regards,
Naoya Yamaguchi
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.5 ) |
- Date: 2022/10/19 14:05
- Name: Junyoung
- Thank you very much!
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.6 ) |
- Date: 2022/10/20 15:29
- Name: Junyoung
- Dear Yamaguchi,
I tried to follow your suggestion, but still have a problem.
I understand the eigenvector information from changing "level.of.fileout" to 2 is only valid for the "cluster" calculation.
Also, I understand the "scf.Kgrid" option is only valid for the "band" calculation.
Is there anything I am missing?
Best,
Junyoung
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.7 ) |
- Date: 2022/10/20 15:58
- Name: T. Ozaki
- Hi,
How to construct H(k) and S(k) at an arbitrary k-point was discussed at
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2973
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2953
Also, you can utilize openmx-hks developed by Dr. Pulkin:
https://github.com/pulkin/openmx-hks
Tight Binding Studio is also a software package to construct
Tight Binding (TB) model in combination with first-principles
calculations including the OpenMX code: https://tight-binding.com/
Of course, it is possible by yourself to solve the generalized
eigenvalue problem at an arbitrary k-point as implemented in polB.c.
Regards,
TO
|
| Re: How can I calculate the whole band dispersion in the Brillouin zone? ( No.8 ) |
- Date: 2022/10/20 16:45
- Name: Junyoung
- Thank you very much for the information.
I will study.
Best,
Junyoung
|
This thread is locked.Only browsing is available.
How can I calculate the whole band dispersion in the Brillouin zone?