On Mon, 2013-04-15 at 13:59 +0800, xirainbow wrote: > In my calculations(QE 5.0), the "beta" and "diagonalization" in > *.ph.out of ph.x is different from the *.scf.out file of pw.x.
as long as you get convergence, it doesn't matter which diagonalization algorithm and which mixing parameter you use > However, in the *.ph.out file, I find: > "beta = 0.7000 > Davidson diagonalization with overlap" the "beta" parameter is not actually used in phonon calculations, IIRC > How to set the "mixing_beta and diagonalization" parameters in ph.x? you cannot from input. You have to edit routine "set_defaults_pw.f90" P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
