[CPMD-list] Temperature Control

[HW Sheng]

Hi there, 

I encountered a temperature control problem in performing NPT molecular dynamics simulation. It seems that the cell "temperature" (cell dynamics) can not be well controlled via velocity scaling.  In other words, the keyword TEMPCONTROL CELL is invalid if not coupled with the use of  "TEMPCONTROL ELECTRONS".  Any reasons behind? It's not difficult to modify the source code to validate TEMPCONTROL CELL without invoking TEMPCONTROL ELECTRONS. But, if doing so, are there any hidden problems?

Any suggestions would be greatly appreciated.

Howard Sheng
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