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 How can I calculate the whole band dispersion in the Brillouin zone? Date: 2022/10/14 14:22 Name: Junyoung   Dear experts,I would like to calculate eigenvalues and the eigenvector of grid in the Brillouin zone (perhaps I would require 50x50x50 momentum points).I understood that the "HS.fileout on" gives the Kohn-Sham Hamiltonian, which I could succesfully read. However, I could not understand how I can use this to rebuild the momentum dependent Hamiltonian.Please, let me know if there is a way to build a Hamiltonian out of the Kohn-Sham Hamiltonian I got, or is there other way I can calculate the eigenvalue and eigenvector of a certain momentum point?Sincerely,Junyoung
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 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 convergence2. 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 calculation4. Find eigenvalues and eigenvectors in the updated out fileRegards,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-PBEscf.SpinPolarization NC # On|Off|NCscf.SpinOrbit.Coupling on # On|Off, default=offscf.ElectronicTemperature 300.0 # default=300 (K)scf.energycutoff 200.0 # default=150 (Ry)scf.maxIter 1 # default=40scf.EigenvalueSolver band # DC|GDC|Cluster|Bandscf.Kgrid 50 50 50 # means n1 x n2 x n3scf.Generation.Kpoint regular # regular|MPscf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diiskscf.Init.Mixing.Weight 0.30 # default=0.30scf.Min.Mixing.Weight 0.001 # default=0.001scf.Max.Mixing.Weight 0.400 # default=0.40scf.Mixing.History 5 # default=5scf.Mixing.StartPulay 6 # default=6scf.Mixing.EveryPulay 6 # default=6scf.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.htmlRegards,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=2973http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2953Also, you can utilize openmx-hks developed by Dr. Pulkin:https://github.com/pulkin/openmx-hksTight 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

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