BSEFATBAND: Difference between revisions
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''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_h NB_e'' the hole and electron 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]] | ||
Revision as of 07:49, 20 July 2022
The BSEFATBAND file contains the NBSEEIG number of eigenvectors of the BSE matrix.
The file has the following structure:
rank of the BSE matrix NBSEEIG 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) ... 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) ... NBSEEIGBSE 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)
where E_BSE and E_IP are the BSE and IP transition energies, KX KY KZ the k-point coordinates, E_h and E_e the hole and electron eigenvalues, 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.