[Pw_forum] How to set "electrons" parameters in ph.x ?

[Paolo Giannozzi]

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