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Inteqp code overview

This code takes the eqp_co.dat file from Sigma and interpolates it from the coarse to the fine grid using wavefunction projections (to resolve band crossings) and linear interpolation in the Brillouin zone.

Summary of input and output files

Required input files:

  • inteqp.inp : Input parameters.

  • WFN_fi : Wavefunctions in unshifted fine grid.

  • WFN_co : Wavefunctions on coarse grid.

  • eqp_co.dat : A list of quasiparticle energy corrections for the bands in WFN_co.

Additional input

  • WFNq_fi : Wavefunctions in shifted fine grid (used for valence bands if use_velocity is selected)

Auxiliary Files

The files are output files from previous runs - used as input to speed up calculation.

  • dtmat : Transformation matrices, dcc/dvv use for interpolation between coarse and fine grid. This file must be consistent with your bsedmat and bsexmat files and corresponding coarse and fine wavefunctions. NOTE: the file format for dtmat was changed in BerkeleyGW 1.1.0 (r5961)

Output Files

  • bandstructure.dat : The GW bandstructure on the fine grid.

  • eqp.dat : Quasiparticle energy corrections for the bands in WFN_fi.

  • eqp_q.dat : Quasiparticle energy corrections for the bands in WFNq_fi (if use_velocity).

  • dvmat_norm.dat : The norms of the dvv overlap matrices between the valence band k on the fine grid and the closest k-point on the coarse grid.

  • dcmat_norm.dat : The norms of the dcc overlap matrices between the conduction band k on the fine grid and the closest k-point on the coarse grid