[Pw_forum] optimisation

bhabya sahoo bdslipun at gmail.com
Thu Feb 9 18:21:21 CET 2012

i have a question about the optimisation

1. for optimising the internal coordinates and lattice parameter i have
used 4*4*4  kpoint grid it converged in 10 steps
   and i get the lattice parameters and internal parameters at equilibrium
  but when i incresed the kpoint mesh to 8*8*8
   then the forces   on atoms are large so my equilibrium parametes changes
  so how can i start  whether i should use
   higher kpoint mesh from start of my calculation?

sahu b
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120209/c3e965c5/attachment.html>

More information about the users mailing list