[CPMD-list] (no subject)

[kdong]

Hello CPMD Users,
   I am calculating a liquid system including 416 atoms with period boundary conditions, the TEMPCONTROL ION is 350.0 and tolerance is 10.0, the CP molecular dynamics is fine, but when I used the NOSE thermostat, the CP molecular dynamics was terminated by "Nan" and could not get the good results, in other words, the NVE is good and the NVT is not running normally.
 I can not understand the reasons , can you help me to explain? 
 
 
 









 
  2007-07-13 09:56:47 



K. Dong    
Institute of Process Engineering
Chinese Academy of Sciences (CAS)
Beijing 100080, China
Tel: 86-10-62550850
Mobile: 13811865926
Email: dongkun at home.ipe.ac.cn and kdong_bj at sina.com  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20070713/2212057a/attachment.html 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: image/gif
Size: 1662 bytes
Desc: not available
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20070713/2212057a/attachment.gif