New answers tagged

3

Identification of bands belonging to specific atoms is generally easiest done by using the so-called fatbands. Basically the fatbands is a projected DOS analysis for each individual band. The projected DOS can then be summed over specific orbitals to see the weight on each atom. Generally states are wide-spread and so determining whether a state has a large ...


4

The two different files contain different things: *.fullBZ.WFSX contains all wavefunctions for the SCF sampled Brillouin zone, i.e. for all k-points defined in the kgrid.MonkhorstPack block. The k-point order can manually be inferred from the KP file. *bands.WFSX contains the wavefunctions for the bandstructure sampled Brillouin zone, i.e. from the blocks ...


4

The electronic relaxation time cannot be predicted from the band-structure alone, because it depends on additional physics. The dominant mechanism for electron relaxation in materials is usually the interaction with phonons (atomic vibrations). In order to compute the relaxation time, therefore, you need to compute the electron-phonon coupling. In density ...


5

I believe both can technically be used. Let me first point out that your calculation must have been long and heavy ! Good luck with those. Your fullBZ.WFSX files are used for the COOP bonding analysis you want to do and .bands.WFSX will give you your fat bands which you can use for your wave-functions around the Fermi. Here's a tutorial from SIESTA that ...


3

I believe that after taking into consideration what the comments have pointed out you should also look into the fact that as your geometry has changed somewhat considerably after the optimization. This change in geometry would cause a breaking in the symmetry and thus when the BS is being calculated, as you go through your Brillouin zone you are not going to ...


Top 50 recent answers are included