MD-QS: temperature failed to control.

Andreas Funk fu... at
Tue Oct 23 08:56:12 UTC 2012


I have two ideas what may happen here. The first idea is that your input 
structure is not in equilibrium. For equilibration, I would recommend 
stronger thermostatting:

       TYPE CSVR
          TIMECON 0.1

After equilibration you can set your thermostat to a larger time constant 

The other possibility is that maybe the simulation cell is too small.

I hope this helps.

Andreas Funk
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