BSEFATBAND: Difference between revisions

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The {{FILE|BSEFATBAND}} file contains the {{TAG|NBSEEIG}} number of eigenvectors of the BSE matrix.
The {{FILE|BSEFATBAND}} file contains the {{TAG|NBSEEIG}} number of eigenvectors of the BSE Hamiltonian.


The file has the following structure:
The file has the following structure:
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   ''rank of the BSE matrix''                ''NBSEEIG''
   ''rank of the BSE matrix''                ''NBSEEIG''
   1BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
   1BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
  ''Kx Ky Kz E_h E_e'' Abs(''X_BSE)/W_k'' ''NB_h NB_h'' Re(''X_BSE'')+ i*Im(''X_BSE'')   
  ''Kx Ky Kz E_v E_c'' Abs(''X_BSE)/W_k'' ''NB_v NB_c'' Re(''X_BSE'')+ i*Im(''X_BSE'')   
  ...
  ...
   2BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
   2BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
  ''Kx Ky Kz E_h E_e'' Abs(''X_BSE)/W_k'' ''NB_h NB_h'' Re(''X_BSE'')+ i*Im(''X_BSE'')
  ''Kx Ky Kz E_v E_c'' Abs(''X_BSE)/W_k'' ''NB_v NB_c'' Re(''X_BSE'')+ i*Im(''X_BSE'')
  ...
  ...
     ''NBSEEIG''BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
     ''NBSEEIG''BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
  ''Kx Ky Kz E_h E_e'' Abs(''X_BSE)/W_k'' ''NB_h NB_h'' Re(''X_BSE'')+ i*Im(''X_BSE'')   
  ''Kx Ky Kz E_v E_c'' Abs(''X_BSE)/W_k'' ''NB_v NB_c'' Re(''X_BSE'')+ i*Im(''X_BSE'')   


where ''E_BSE'' and ''E_IP'' are the BSE and IP transition energies,
where ''E_BSE'' and ''E_IP'' are the BSE and IP transition energies,
''KX KY KZ'' the k-point  coordinates,
''KX KY KZ'' the k-point  coordinates,
''E_h'' and ''E_e'' the hole and electron eigenvalues,
''E_v'' and ''E_c'' the eigenvalues of the valence and conduction band, respectively,
''X_BSE'' the component of the eigenvector,
''X_BSE'' the component of the eigenvector,
''W_k'' the weight of the k point, and ''NB_h NB_e'' the hole and electron orbital numbers.
''W_k'' the weight of the k point, and ''NB_v NB_c'' the valence and conduction orbital numbers.
== Related tags and articles  ==
== Related tags and articles  ==
{{TAG|NBSEEIG}}
{{TAG|NBSEEIG}}, [[BSE calculations]]
----
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[[Category:Files]][[Category:Output files]][[Category:Bethe-Salpeter equations]]
[[Category:Files]][[Category:Output files]][[Category:Bethe-Salpeter equations]]

Latest revision as of 15:59, 28 June 2023

The BSEFATBAND file contains the NBSEEIG number of eigenvectors of the BSE Hamiltonian.

The file has the following structure:

  rank of the BSE matrix                NBSEEIG
  1BSE eigenvalue    E_BSE      IP-eigenvalue:    E_IP
Kx Ky Kz E_v E_c Abs(X_BSE)/W_k NB_v NB_c Re(X_BSE)+ i*Im(X_BSE)   
...
  2BSE eigenvalue    E_BSE      IP-eigenvalue:    E_IP
Kx Ky Kz E_v E_c Abs(X_BSE)/W_k NB_v NB_c Re(X_BSE)+ i*Im(X_BSE)
...
   NBSEEIGBSE eigenvalue    E_BSE      IP-eigenvalue:    E_IP
Kx Ky Kz E_v E_c Abs(X_BSE)/W_k NB_v NB_c Re(X_BSE)+ i*Im(X_BSE)   

where E_BSE and E_IP are the BSE and IP transition energies, KX KY KZ the k-point coordinates, E_v and E_c the eigenvalues of the valence and conduction band, respectively, X_BSE the component of the eigenvector, W_k the weight of the k point, and NB_v NB_c the valence and conduction orbital numbers.

Related tags and articles

NBSEEIG, BSE calculations