[Pw_forum] vc-relax example

David Prendergast prendergast2 at poptop.llnl.gov
Wed Jul 7 20:41:37 CEST 2004


Is there a working example input file which applies the variable cell 
relaxation (vc-relax) option in PWscf?

I am having some problems converging the cell parameters for a hexagonal 
system and the output does not seem to reflect what I would expect.


   David Prendergast
   Quantum Simulations Group                 phone: (925) 423-2202
   Lawrence Livermore National Laboratory    fax:   (925) 422-6594
   P.O. Box 808, L-415, Livermore, CA 94551  email: prendergast2 at llnl.gov

More information about the users mailing list