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

[James A Charles]

Just to add to the previous message: I did convert the units for the comparison.

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of James A Charles <charlesj at purdue.edu>
Sent: Wednesday, May 16, 2018 9:26:18 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: [DFTB-Plus-User] comparison of hamsqr1.dat, oversqr1.dat and band.dat


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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