Examples using various ETB for the band structures of C and Si

The examples in tbband show how to calculate a bandstructure of a crystalline system. The files for TB potentials are in a pseudo-xml format which will be replaced by xml soon.

Table 1. The files listed in tbband package.

filename class comment
tbband-run.pl script

A perl script to run the test.
TBPARAM.C.105.NRL.std potential

Contains the parameters for ETB for C by Mehl et al, NRL.
TBPARAM.C.Xu.std potential

Contains the parameters for ETB for C by Xu et sl.
TBPARAM.Si.125.NRL.std potential

Contains the parameters for ETB for Si, sp3 by Mehl et sl.
TBPARAM.Si.spd.NRL.std potential

Contains the parameters for ETB for Si, sp3d5 by Mehl et sl.
TBPARAM.Si.Kwon.std potential

Contains the parameters for Si-ETB by Kwon et al.
TBPARAM.Si.LANL.std potential

Contains the parameters for Si-ETB by Lenosky et al.
KPOINT.fcc.band.xml kpoint

Contains the k-point lists to perform a band structure calculation.
c-band.xml ohmmsapp

A main xml file to calculate the band structure of a diamond (2-atom fcc unitcell).
si-band.xml ohmmsapp

A main xml file to calculate the band structure of a diamond Si (2-atom fcc unitcell).

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Copyright © 2004 Jeongnim Kim.