[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
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