[CPMD-list] EHAM not conserved in NVE MD

liu liuxiandong xiandongliu at gmail.com
Wed Mar 21 14:51:59 CET 2007


Dear all,

I performed a NVE CPMD on a system of ions-water. The derived EHAM firstly
increases in the first 30 steps and then keeps conserved. I am not sure
whether this behavior is normal.


Thanks for any suggestions.
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