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

[Sharma SRK Chaitanya Yamijala]

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>
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>
> 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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