Dear all,
Let's say we want to optimize a configuration (and find the equilibrium lattice
constant) but we don't know the optimal value of ecut (ecutrho) and/or
k-points. My question is which one of the following procedure should be
followed in order to find the converged values and is more accurate?
1. Do the vc-relax calculation for different values of ecut. Find the one that
gives the converged value of total energy and the corresponding value of
CELL_PARAMETER is the final lattice constant.
or
2. Do scf calculation for different values of cutoff, choose the converged
value and then do the vc-relax with that converged value of ecut and find the
lattice constant.
Any help would be thoroughly appreciated.
Best,
Amir M. Mofrad
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