Fixing a bond in DFT

Wei wei.a... at
Tue Nov 18 10:58:42 UTC 2014

Dear Andreas,

thanks a lot for your fast reply! Your suggestion helps a lot. Without 
RESTRAIN section, the bond is strictly fixed at the target value (my 

If I turn on the RESTRAINT section, the bond length follows a harmonic 
oscillation, but strength is quite large. Moreover, the temperature 
fluctuates too wildly, from 300K to 30000K. 

Best Regards,

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