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

[xirainbow]

Dear Paolo Giannozzi:

> as long as you get convergence, it doesn't matter which diagonalization
>  algorithm and which mixing parameter you use
          I *get convergence* in *pw.x*, but *fail *to get convergence in *
ph.x*.

> you cannot from input. You have to edit routine "set_defaults_pw.f90"
         Thank you very much  for your prompt help :)

-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China


On Mon, Apr 15, 2013 at 2:58 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> 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
>
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