Dear PW users, has anyone made some study on the optimal choice of bfgs_ndim for a pw.x structural relaxation (calculation='relax')?
Increasing its value above the default (which is 1) can reduce the number of BFGS steps, and I'm wondering if there could be some intuition to guess a reasonable choice of bfgs_ndim, e.g., avoiding to take too large values. If that helps, I'm mostly concerned about optimizing molecular coordinates at surfaces. Many thanks, Guido -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca (Italy)
