Normally, ecutrho = ecutwfc * 4 is as the default setting of PWscf. However, it is suggetsted that ecutrho be in the range of 8~12 times of ecutwfc. Therefore, when you were doing ecutwfc vs total energy convergence test, please set ecutrho, too.<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><br>At 2011-06-27 13:25:24£¬"priyanka goud" <priyankagoud8@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="padding-left: 1ex; margin: 0px 0px 0px 0.8ex; border-left: 1px solid rgb(204, 204, 204);"><br clear="all">Dear PWSCF users,<br><br> Iam calculating band structure of an organic crystal.For the same I have performed scf calculatiions<br>with different cutoff.Results are as follows.<br>
<font face="comic sans ms,sans-serif"> </font><link rel="File-List" href="file:///C:%5CDOCUME%7E1%5C1234%5CLOCALS%7E1%5CTemp%5Cmsohtml1%5C01%5Cclip_filelist.xml"><style></style>
<table class="MsoTableGrid" style="margin-left: 45pt; border-collapse: collapse; border: medium none;" border="1" cellpadding="0" cellspacing="0" height="556" width="315">
<tbody><tr style="height: 69.7pt;">
<td style="width: 96.2pt; border: 1pt solid windowtext; padding: 0in 5.4pt; height: 69.7pt;" valign="top" width="128">
<p class="MsoNormal"> </p>
<p class="MsoNormal"> </p>
<p class="MsoNormal"><span style="font-size: 16pt;"> </span></p><p class="MsoNormal"><span style="font-size: 16pt;">ecutwfc</span></p>
</td>
<td style="width: 105.75pt; border-width: 1pt 1pt 1pt medium; border-style: solid solid solid none; border-color: windowtext windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 69.7pt;" valign="top" width="141">
<p class="MsoNormal"><b style=""> </b></p>
<p class="MsoNormal"><b style=""> </b></p>
<p class="MsoNormal"><b style=""> </b></p>
<p class="MsoNormal"><b style="">Total Energy</b></p>
</td>
<td style="width: 68.9pt; border-width: 1pt 1pt 1pt medium; border-style: solid solid solid none; border-color: windowtext windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 69.7pt;" valign="top" width="92">
<p class="MsoNormal"><b style=""> </b></p>
<p class="MsoNormal"><b style=""> </b></p>
<p class="MsoNormal"><b style=""> </b></p>
<p class="MsoNormal"><b style="">Difference</b></p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal"><span style=""> </span>10</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-923.6688</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal" style="text-align: center;" align="center"> </p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">15</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-945.1988</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>21.53</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">20</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-953.0299</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>7.8311</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">25</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-954.8061</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>1.7762</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">30</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.0794</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.2733</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">35</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.1120</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0326</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">40</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.1538</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0418</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">45</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.2164</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0626</p>
</td>
</tr>
<tr style="height: 19.8pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 19.8pt;" valign="top" width="128">
<p class="MsoNormal">50</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 19.8pt;" valign="top" width="141">
<p class="MsoNormal">-955.2699</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 19.8pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0535</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">55</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3043</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0344</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">60</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3239</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0196</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">65</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3352</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0113</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">70</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3416</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0064</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">75</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3475</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0059</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">80</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3571</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0096</p>
</td>
</tr>
<tr style="height: 18.7pt;">
<td style="width: 96.2pt; border-width: medium 1pt 1pt; border-style: none solid solid; border-color: -moz-use-text-color windowtext windowtext; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="128">
<p class="MsoNormal">85</p>
</td>
<td style="width: 105.75pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="141">
<p class="MsoNormal">-955.3725</p>
</td>
<td style="width: 68.9pt; border-width: medium 1pt 1pt medium; border-style: none solid solid none; border-color: -moz-use-text-color windowtext windowtext -moz-use-text-color; padding: 0in 5.4pt; height: 18.7pt;" valign="top" width="92">
<p class="MsoNormal"><span style=""> </span>0.0154</p>
</td>
</tr>
</tbody></table>
<font face="comic sans ms,sans-serif"> <br></font> Kindly suggest me upto which decimal point should I see the total energy
for
convergence. And here which cutoff can I take for post processing (nscf)
calculations.I am attaching the plot of <span style="font-size: 16pt;">ecutwfc verses</span> Total energy.<br><br> Thanks In advance . <br> <br><font face="comic sans ms,sans-serif"> <br>B.Priyanka<br>
Research Scholar,<br>Computational Lab,<br>IICT,INDIA .<br><br><br> <br> <br></font>
</blockquote>