[Pw_forum] about vc-relax of graphite

[li niu]

dear Detlef,
   
  thanks for your help.  
Reducing dt from 100 to 20, I found "Entering Dynamics;  it = " increasing .
However in all the case when P equaled about  -59 (kbar) the code stoped  and appeared 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from checkallsym : error #         3
     not orthogonal operation
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
  stopping ...
  
What do you think about it ?
I want to  run the vc-relax code again using obtained new lattice constant until
the stress convergence achieved. Is it right?
  
thank you in adance
   
  Niu Li


 		
---------------------------------
 Mp3疯狂搜-新歌热歌高速下   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20070306/37b8ea20/attachment.htm