Questions and Answers

0 Like 0 Dislike


How to Post process the generated SIESTA output to get the E-K

How to Post process the generated SIESTA  output file  to get the E-k in different directions .

My goal is to extract effective mass tensors that can be used for investigating  elctronic properties.

The information already exists as all plots banndstructure, DOS etc is calculated from it,

But how to get four columns kx,ky, kz and corresponding E for conduction and valence band to quantitatively evaluate the effective mass tesnors 



Report abuse

1 Responses

  1. 0 Dislike

    David Strubbe

    Look at the file "SIESTA output". The last section contains the list of k-points used for the band structure, under "Band k vectors," and then a list, for each band, of the k-point indices and corresponding energies. What you are looking for is just a rearrangement of this data.

    Reply Report abuse

    Please login to answer the question.