DFTMD for 32H2O cannot conserved

王锋 132916... at gmail.com
Wed Feb 7 08:53:49 UTC 2018


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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