DFTMD for 32H2O cannot conserved

王锋 132916... at gmail.com
Wed Feb 7 11:11:01 UTC 2018

Thank you for your reply. It's very helpful!!!

在 2018年2月7日星期三 UTC+8下午5:08:26,Nico Holmberg写道:
> Hi,
> 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 paper 
> <http://dx.doi.org/10.1021/acs.jctc.6b01232>).
> BR,
> Nico
> keskiviikko 7. helmikuuta 2018 10.53.49 UTC+2 王锋 kirjoitti:
>> Hello, I am running NVE ensemble for 32H2O, appendix is my input file. 
>> This is a plot of E(fermi)-t, it's not conserved. So could someone tell 
>> me the reason?
>> <https://lh3.googleusercontent.com/-44I1YyJUVl4/Wnq9_3WhRUI/AAAAAAAAAB8/XZFZDwCga9g8DF1_mjgvFRYkFhy5v-jVwCLcBGAs/s1600/020AFADCC367CB78DD0DED3058992A83.png>
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