[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20030223/d5c212c2/attachment.html
More information about the CPMD-list
mailing list