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.

@@ Line 1: / Line 1: @@
-This file contains the first {{TAG|NBSEEIG}} eigenvectors of the BSE matrix.
+The	{{FILE|BSEFATBAND}} file contains the {{TAG|NBSEEIG}} number of eigenvectors of the BSE Hamiltonian.
-The structure of the '''BSEFATBAND''' file has a line and collumn structure:
+The file has the following structure:
-#st line: Number of e-h pairs in the BSE basis and value for {{TAG|NBSEEIG}}.
-#nd line: the BSE eigenvalue
-#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, column 7: hole orbitalnumber, column 8: electron orbitalnumber, column 9: real part of coupling coefficient, column 10: imaginary part of coupling coefficient.
+   ''rank of the BSE matrix''                ''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'')
+ ...
+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]]
 ----
-[[The_VASP_Manual|Contents]]
+[[Category:Files]][[Category:Output files]][[Category:Bethe-Salpeter equations]]
-[[Category:Files]][[Category:Output Files]]