[Pw_forum] Problem with "nmix_ph" in ph.x

[Paolo Giannozzi]

Funny: nmix_ph must be < 5. Likely a relic from the past, when there was
such a limitation in the mixing algorithm. I think you can safely change it
or comment it out (line 355 of PHonon/PH/phq_readin.f90)

Paolo


On Tue, Oct 27, 2015 at 11:56 AM, Vic Bermudez <c.h.bermudez at cox.net> wrote:

> Hello All,
>
>         I'm running ph.x in QE vers. 5.0 and having a bit of a convergence
> problem.
> Reducing the value of alpha_mix(1) from the default value of 0.7 helps, but
> if I try to change "nmix_ph" the program crashes immediately with an error
> message saying "wrong nmix used". Is this a bug in vers. 5.0, or am I doing
> something wrong ? Here's my input file, with the nmix_ph entry commented
> out. In case it's significant, the input structure for this calculation was
> relaxed using PBE/PAW, and the force and scf convergence criteria were set
> at 1.d-5 and 1.d-10 respectively.
>
> title_line='Phonon calc. '
> &INPUTPH
> outdir='/lustre/cmf/scratch/b/bermudez/XX-input',
> iverbosity=0,
> epsil=.TRUE.,
> trans=.TRUE.,
> tr2_ph=1e-14,
> alpha_mix(1)=0.3,
> ! nmix_ph=6,
> max_seconds=8.63900d5,
> recover=.false.
> /
> 0.0 0.0 0.0
>
>         Thanks in advance for your help.
>
>
> Victor M. Bermudez
> E-mail: bermudez at alum.mit.edu
>
>
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-- 
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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