<div dir="ltr">Thank you for your reply. It's very helpful!!!<br><br>在 2018年2月7日星期三 UTC+8下午5:08:26，Nico Holmberg写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi,<br><br>In NVE simulations, total energy is the conserved quantity not the Fermi energy (=the energy of the HOMO). You check if the total energy is conserved by looking at the *ener file from your MD simulation. To perform constant Fermi-energy simulations, you would need to run grand canonical DFT (µVT ensemble) with a variable number of electrons. This not possible with the standard DFT module in CP2K, but afaik the linear scaling DFT is capable of running such calculations but I have no experience with the module. You can find grand canonical DFT support in some other codes, e.g. Quantum Espresso (see e.g. this <a href="http://dx.doi.org/10.1021/acs.jctc.6b01232" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1021%2Facs.jctc.6b01232\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHv0mvI_-T2rlNdQ6K1-rWFdpf1SA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fdx.doi.org%2F10.1021%2Facs.jctc.6b01232\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHv0mvI_-T2rlNdQ6K1-rWFdpf1SA';return true;">paper</a>).<br><br>BR,<br><br>Nico<br><br>keskiviikko 7. helmikuuta 2018 10.53.49 UTC+2 王锋 kirjoitti:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello, I am running NVE ensemble for 32H2O, appendix is my input file. <div>This is a plot of E(fermi)-t, it's not conserved. So could someone tell me the reason?<br><p style="text-align:center;clear:both"><a href="https://lh3.googleusercontent.com/-44I1YyJUVl4/Wnq9_3WhRUI/AAAAAAAAAB8/XZFZDwCga9g8DF1_mjgvFRYkFhy5v-jVwCLcBGAs/s1600/020AFADCC367CB78DD0DED3058992A83.png" style="margin-left:1em;margin-right:1em" rel="nofollow" target="_blank" onmousedown="this.href='https://lh3.googleusercontent.com/-44I1YyJUVl4/Wnq9_3WhRUI/AAAAAAAAAB8/XZFZDwCga9g8DF1_mjgvFRYkFhy5v-jVwCLcBGAs/s1600/020AFADCC367CB78DD0DED3058992A83.png';return true;" onclick="this.href='https://lh3.googleusercontent.com/-44I1YyJUVl4/Wnq9_3WhRUI/AAAAAAAAAB8/XZFZDwCga9g8DF1_mjgvFRYkFhy5v-jVwCLcBGAs/s1600/020AFADCC367CB78DD0DED3058992A83.png';return true;"><img src="https://lh3.googleusercontent.com/-44I1YyJUVl4/Wnq9_3WhRUI/AAAAAAAAAB8/XZFZDwCga9g8DF1_mjgvFRYkFhy5v-jVwCLcBGAs/s1600/020AFADCC367CB78DD0DED3058992A83.png" border="0"></a></p><div><br></div></div></div></blockquote></div></blockquote></div>