[Pw_forum] Zn NC_PP from qe-forge

[Paolo Giannozzi]

On Oct 15, 2011, at 15:29 , 之王 改王 wrote:

> [...] convergence has been achieved in   8 iterations
> [...] bfgs converged in   7 scf cycles and   4 bfgs steps

these are the convergence of the self-consistent cycle and
of structural optimization, respectively

> [...] You should reach convergence with respect to the wf cutoff
> before attempting to perform phonon calculations.

this is the convergence with respect to the basis set. If you do not
know the difference between all these convergences, you must
learn it, before attempting any serious calculation

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222