[Pw_forum] optimisation

[bhabya sahoo]

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
mumbai
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