BSEFATBAND: Difference between revisions

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.

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+The	{{FILE|BSEFATBAND}} file contains the {{TAG|NBSEEIG}} number of eigenvectors of the BSE Hamiltonian.
+The file has the following structure:
-The structure of the BSEFATBAND file in a line and collumn structure:
+   ''rank of the BSE matrix''                ''NBSEEIG''
-#st line: Number of e-h pairs in the BSE basis and value for {{TAG|NBSEEIG}}.
+BSE eigenvalue    ''E_BSE''      IP-eigenvalue:    ''E_IP''
-#nd line: the BSE eigenvalue
+ ''Kx Ky Kz E_v E_c'' Abs(''X_BSE)/W_k'' ''NB_v NB_c'' Re(''X_BSE'')+ i*Im(''X_BSE'')
-#Following lines:  BSE eigenvector, columns 1-3 k-point coordinates, column 4 hole eigenvalue, column 5 electron eigenvalue, column 6 absolute value of coupling coefficient (radius of circles), column 7 hole orbitalnumber, column 8 electron orbitalnumber, column 9 real part of coupling coefficient, column 10 imaginary part of coupling coefficient.
+ ...
+BSE 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'')
+ ...
+    ''NBSEEIG''BSE 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  ==
+{{TAG|NBSEEIG}}, [[BSE calculations]]
+----
+[[Category:Files]][[Category:Output files]][[Category:Bethe-Salpeter equations]]