[CPMD-list] EHAM always increases in H-containing system

[liu liuxiandong]

Dear CPMDers,

   I am simulating the water-solid interface using CPMD. When setting all
hydrogen to be D with ISOTOPE keyword, the CP MD runs normally in NVT
ensemble and EHAM keeps constant. Then I set all hydrogen to be H
(setting ISOTOPE mass to be 1.0079), and equilibrate the system with
TEMPCONTROL for 10000 steps. During this run, EHAM keeps contant in the
last 7000 steps. Consequently, I perform the NVT CPMD. Unfortunately, EHAM
always increase even after 10000 steps.
Thanks for any suggestions.


the &CPMD section is as follows,
&CPMD
 MOLECULAR DYNAMICS CP
 RESTART WAVEFUNCTIONS COORDINATES VELOCITIES
 MAXSTEP
 50000

 TIMESTEP
 3.0

 EMASS
 800.0
 TEMPERATURE
 300.0
 NOSE IONS MASSIVE
 300.0 2760.0
 NOSE ELECTRONS
 0.008 10000.0
&END


BEST,


Xiandong Liu
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