[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.





--------------------------------------------------------------------
SRK Chaitanya Sharma, Yamijala.
http://www.bmwong-group.com/group-members/


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

_______________________________________________
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180517/b5be6728/attachment-0001.html>