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<p>dear LIANG,</p>
<p><br>
</p>
<p>when you run in the NVE you should have something like this:<br>
</p>
<p><img src="cid:part1.2BBB1DF7.418C4223@sissa.it" alt=""></p>
<p><img src="cid:part2.309ED1CB.07CFEBCF@sissa.it" alt=""></p>
<p>if I am not wrong:<br>
</p>
<p>ekinc is the kinetic energy of the electrons<br>
</p>
<p>etot is the total potential energy (calculated with DFT)<br>
</p>
<p>econs is the energy that to make a good simulation you want to
make as constant as possible, but it will oscillate because
electrons have a mass and a kinetic energy, so it will never be
constant.<br>
</p>
<p>econt is the constant of motion of the CP lagrangian, and this
must always remain approximately constant, within the integration
error of the verlet algorithm. If it is not constant your
simulation is not good and you have to change some parameters.<br>
</p>
<p><br>
</p>
<p><br>
</p>
<p>best regards,</p>
<p>Riccardo Bertossa</p>
<p>SISSA<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 17/01/19 15:54, LEUNG Clarence
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:HK0PR04MB251418D89E1588AD79A098CD93830@HK0PR04MB2514.apcprd04.prod.outlook.com">
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<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Dear QE users,</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
From CPMD, we can get <span> EKINC </span>ETOT ENTHAL
ECONS and<span> ECONT of the system. Which one is the total
energy of the system?</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span>ETOT? or Ekinc + Etot ? or Etot - Ekinc ?</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span>Thanks.</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span>LIANG Xiongyi</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span>City University of Hong Kong</span></div>
<br>
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