Fixing a bond in DFT

[Wei]

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 
purpose).

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,

Wei
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141118/35d8a18b/attachment.htm>