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<body class='hmmessage'><div dir='ltr'>Dear all, <br>In the input pw to the default value of etot_conv_thr is 1.0D-4 a.u, and for forc_conv_thr is 1.0D-3 a.u<br><br><span id="result_box" class="short_text" lang="en"><span class="hps"><a name="idm1296"></a><a name="etot_conv_thr"><table style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;" width="100%"><tbody><tr><th style="background: #ffff99; padding: 2 2 2 10; " align="left" valign="top" width="20%">etot_conv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0D-4
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<tr><td colspan="2" align="left" valign="top"><blockquote><pre>convergence threshold on total energy (a.u) for ionic
minimization: the convergence criterion is satisfied
when the total energy changes less than "etot_conv_thr"
between two consecutive scf steps. Note that "etot_conv_thr"
is extensive, like the total energy.
See also "forc_conv_thr" - both criteria must be satisfied
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</a></span></span><div align="right"><a name="etot_conv_thr">[</a><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#__top__">Back to Top</a>]</div>
<a name="idp58288"></a><a name="forc_conv_thr"><table style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;" width="100%">
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<th style="background: #ffff99; padding: 2 2 2 10; " align="left" valign="top" width="20%">forc_conv_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
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<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1.0D-3
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<tr><td colspan="2" align="left" valign="top"><blockquote><pre>convergence threshold on forces (a.u) for ionic minimization:
the convergence criterion is satisfied when all components of
all forces are smaller than "forc_conv_thr".
See also "etot_conv_thr" - both criteria must be satisfied
</pre></blockquote></td></tr></tbody></table></a><span id="result_box" class="short_text" lang="en"><span class="hps"><br></span><span class="hps"></span></span>a.u for the forc_conv_thr means Ry/bohr**3 and for etot_conv_thr is Ry??<br>in other words, is this mean that geometry optimization was performed until the remaining forces became <br>smaller than 1.0D-3 Ry/Bohr**3, and the total energy during the structural optimization iterative process was <br>converged to less than 1.0D-4 Ry??<br><br>i want just to check is this true or not.<br><br>cheers<br>taoufik<br> </div></body>
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