[DFTB-Plus-User] MD-DFTB jobs get stuck

[Kandes, Martin]

Balint,


Yes, I can confirm Natalia's results. My run with QR is also stuck too. Again, just at a different iteration [1].


Marty Kandes

SDSC User Services Group


[1]


***  Geometry step: 3523

 iSCC Total electronic   Diff electronic      SCC error
    1   -0.17533716E+03    0.00000000E+00    0.80072836E-02
    2   -0.17533717E+03   -0.11727326E-04    0.35409859E-02
    3   -0.17533718E+03   -0.35281814E-05    0.66637031E-03


________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of nkarimov <nkarimov at uci.edu>
Sent: Monday, June 3, 2019 10:11:28 AM
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] MD-DFTB jobs get stuck

Dear Bálint,

Thank you for your response.

I have tried Eigensolver = QR {}.
Unfortunately, it did not help.
Job got stuck after 1507 steps.

Natalia Karimova



On 2019-06-03 05:11, Bálint Aradi wrote:
> Dear Natalia, dear Marty,
>
> as a quick test, could you try to make a run for one of the critical
> geometries, but set the Eigensolver to QR?
>
> Eigensolver = QR {}
>
> in the Hamiltonian / DFTB block?
>
>   Best regards,
>
>   Bálint
>
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