MD-QS: temperature failed to control.

[Andreas Funk]

Hello,

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:

    &THERMOSTAT
       TYPE CSVR
       &CSVR
          TIMECON 0.1
       &END

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

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

I hope this helps.

Andreas Funk
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