BSEFATBAND: Difference between revisions
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The {{FILE|BSEFATBAND}} file contains the {{TAG|NBSEEIG}} number of eigenvectors of the BSE | 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: | ||
| Line 5: | Line 5: | ||
''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 | ''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 | ''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 | ''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_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 '' | ''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]] | ||
---- | ---- | ||
[[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.