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

[James A Charles]

Hi,


Yes I am using SCC but when I get the H and S I read in initial charges from a converged solution.


Thanks,

James

________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com>
Sent: Wednesday, May 16, 2018 9:52:48 PM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] comparison of hamsqr1.dat, oversqr1.dat and band.dat

Hi,

It's quite possible that you might be performing SCC convergence while using DFTB+. Try to avoid that (SCC cycles = 0).

A better starting point would be to consider the hamsqr1.dat from a non-SCC calculation and check your implementation.

HTH,
Sharma.





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SRK Chaitanya Sharma, Yamijala.
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On Wed, May 16, 2018 at 6:48 PM, James A Charles <charlesj at purdue.edu<mailto:charlesj at purdue.edu>> wrote:

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<mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>> on behalf of James A Charles <charlesj at purdue.edu<mailto:charlesj at purdue.edu>>
Sent: Wednesday, May 16, 2018 9:26:18 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de<mailto: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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