[Pw_forum] about vc-relax of graphite

li niu niuli1978 at yahoo.com.cn
Tue Mar 6 03:22:49 CET 2007

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

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