[CPMD-list] help

Rongjian Sa rjsa at mail.shcnc.ac.cn
Sun Feb 23 13:03:07 CET 2003


Dear Everyone:
In my MD calculation, when I try to use RESTART VELOCITIES keywords, I have found the Ekin and 
TEMP will be crash. But to other systems, this keyword seems no problem. Also I want to 
know whether I must use other methods to increasing the system temperature before using 
Nose-Hoover keywords. In PIMD calculation, I have found the calculation can not restart 
according the test examples of CPMD 3.7 version. So is it need to add some other keywords? 
I wander if who can give me any advice. Your help will be greatly appreciated!

Thank your!
Sincerely yours,
Rongjian Sa 
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