[DFTB-Plus-User] comparison of hamsqr1.dat, oversqr1.dat and band.dat

[James A Charles]

Hello,


I am trying to compare the H and S from the hamsqr1.dat and oversqr.dat for the Gamma point and noticing that the eigenvalues given in band.dat do not correspond to the eigenvalues I get from solving hamsqr1.dat and oversqr.dat in MATLAB. Am I missing something? Or should these both match?


Thanks,

James
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180517/90bbe4ef/attachment.html>