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<p style="margin-top:0;margin-bottom:0">Balint,</p>
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<p style="margin-top:0;margin-bottom:0">Yes, I can confirm Natalia's results. My run with QR is also stuck too. Again, just at a different iteration [1].</p>
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<p style="margin-top:0;margin-bottom:0">Marty Kandes</p>
<p style="margin-top:0;margin-bottom:0">SDSC User Services Group<br>
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<p style="margin-top:0;margin-bottom:0">[1]</p>
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<div>***  Geometry step: 3523<br>
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 iSCC Total electronic   Diff electronic      SCC error    <br>
    1   -0.17533716E+03    0.00000000E+00    0.80072836E-02<br>
    2   -0.17533717E+03   -0.11727326E-04    0.35409859E-02<br>
    3   -0.17533718E+03   -0.35281814E-05    0.66637031E-03</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> DFTB-Plus-User <dftb-plus-user-bounces@mailman.zfn.uni-bremen.de> on behalf of nkarimov <nkarimov@uci.edu><br>
<b>Sent:</b> Monday, June 3, 2019 10:11:28 AM<br>
<b>To:</b> User list for DFTB+ related questions<br>
<b>Subject:</b> Re: [DFTB-Plus-User] MD-DFTB jobs get stuck</font>
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<div class="PlainText">Dear Bálint,<br>
<br>
Thank you for your response.<br>
<br>
I have tried Eigensolver = QR {}.<br>
Unfortunately, it did not help.<br>
Job got stuck after 1507 steps.<br>
<br>
Natalia Karimova<br>
<br>
<br>
<br>
On 2019-06-03 05:11, Bálint Aradi wrote:<br>
> Dear Natalia, dear Marty,<br>
> <br>
> as a quick test, could you try to make a run for one of the critical<br>
> geometries, but set the Eigensolver to QR?<br>
> <br>
> Eigensolver = QR {}<br>
> <br>
> in the Hamiltonian / DFTB block?<br>
> <br>
>   Best regards,<br>
> <br>
>   Bálint<br>
> <br>
> _______________________________________________<br>
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> DFTB-Plus-User@mailman.zfn.uni-bremen.de<br>
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https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user</a><br>
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