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Dear Simon,<br>
thanks for pointing that out.<br>
<br>
Cheers,<br>
<br>
Guido<br>
<br>
<div class="moz-cite-prefix">On 03/06/2013 12:06 AM, Simon Binnie
wrote:<br>
</div>
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cite="mid:ebde2vai207gfy3ggloeb531.1362524673939@email.android.com"
type="cite">
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<div>Nope that's the wrong way around. The typo is in the
documentation, which I shall fix.</div>
<div><br>
</div>
<div>Cheers,</div>
<div><br>
</div>
<div>Simon</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div style="font-size:75%;color:#575757">Sent from Samsung
Mobile</div>
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<br>
<br>
<br>
-------- Original message --------<br>
From: guido petretto <a class="moz-txt-link-rfc2396E" href="mailto:guido.petretto@cea.fr"><guido.petretto@cea.fr></a> <br>
Date: <br>
To: <a class="moz-txt-link-abbreviated" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a> <br>
Subject: [Pw_forum] minor bug in adaptive_thr <br>
<br>
<br>
Dear QE developers,<br>
<br>
I believe I've discovered a minor bug in the use of the adaptive
conv_thr for EXX calculations (or at least an inconsistency
between the code and the documentation).<br>
<br>
Here is the description of the conv_thr_multi key:<br>
<br>
When adaptive_thr = .TRUE. the convergence threshold for<br>
each scf cycle is given by:<br>
min( conv_thr, conv_thr_multi * dexx )<br>
<br>
and here is the piece of code that should deal with it:<br>
<br>
IF ( adapt_thr ) THEN<br>
tr2 = MAX(tr2_multi * dexx, tr2_final)<br>
WRITE( stdout, 9121 ) tr2<br>
ENDIF<br>
<br>
I think it should be enough to correct the code like this<br>
tr2 = MIN(tr2_multi * dexx, tr2_final)<br>
right?<br>
<br>
Thanks.<br>
<br>
Best regards,<br>
<br>
Guido Petretto<br>
CEA, Saclay<br>
<br>
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