ab initio md of lithium fluoride

[Matt W]

Hi Mike,

I can't see anything obviously wrong with you setup - especially if it runs 
fine for a ps or so it is hard to spot with what you've provided.

How do the energy and temperature behave later on? 

The only things I can suggest are -  could the nose thermostat can be a 
little unstable for equilibriation, you could try the CSVR thermostat with 
a short time constant? Perhaps your system is too small for a gamma point 
only calculation?

Matt
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