[Pw_forum] Plotting phonon dispersion

[Saif Ullah]

Dear Eleni,

Did you use ibrav=0? If so, then you need to use   q_in_band_form=.false.
q_in_cryst_coord=.true.

You can get the path using Xcrysden

Best,

Saif Ullah
Departamento de Física
Instituto de Ciências Exatas - ICE
Universidade Federal de Juiz de Fora - UFJF
Juiz de Fora - MG - Brazil - CEP 36036-330
sullah at fisica.ufjf.br
Cell# +55 32 9110-7851
https://www.researchgate.net/profile/Saif_Ullah41

On Mon, Feb 19, 2018 at 10:29 AM, <elchatz at auth.gr> wrote:

>
> Thank you Vahid Askarpour.
>
> I have two questions:
>
> a) Is there a problem if I don't specify amass?
>
> b) I have already done this procedure using the following files:
>
> ph.x:
>
> &inputph
>    prefix   = 'Si',
>    epsil    = .false.,
>    fildyn   = 'diam.dyn',
>    ldisp    = .true.
>    fildvscf = 'dvscf'
>    nq1=6,
>    nq2=6,
>    nq3=1,
>    tr2_ph   =  1.0d-12,
>    recover = .true.
>   /
>
> This run ok
>
> q2r.in:
>
>   &input
>    fildyn='diam.dyn',
>    flfrc='Si.rc'
>   /
>
> This run ok
>
> matdyn.in:
>
>   &input
>      flfrc='Si.rc',
>      flfrq='Si.freq',
>      q_in_band_form=.true.
>   /
>   4
>   gG 50
>    X 50
>    M 50
>    gG 8
>
> And I got the following error:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>       Error in routine find_bz_type (1):
>       Wrong ibrav
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>
> Is it possible that this is because I messed up the names of the
> files, or do I need to include explicitly the coordinates of the high
> symmetry points?
>
>
> Regards
>
> Eleni
>
>
>
>
> Quoting Vahid Askarpour <vh261281 at dal.ca>:
>
> > Once you get all the .dyn files from the ph.x run, use the following
> > input to q2r.x to get the force constants:
> >
> >  &input
> >    fildyn=’Si.dyn', zasr='simple', flfrc=’Si.ifc2’
> > /
> >
> > Then use the following input to matdyn.x:
> >
> > &input
> >     asr='simple',  amass(1)= 28.0855
> >     flfrc=’Si.ifc2', flfrq=’Si.freq', q_in_band_form=.true.
> > /
> > 6  ! number of high-symmetry points
> > 0.0 0.0 0.0 200
> > 0.0 0.0 1.0 200
> > etc.
> >
> > The coordinates of the high symmetry points should be in cartesian
> > coordinates. 200 points will be calculated for each segment. The
> > phonon dispersion is in the .gp output file.
> >
> > Cheers,
> >
> > Vahid
> >
> > Vahid Askarpour
> > Department of Physics and Atmospheric Science
> > Dalhousie University,
> > Halifax, NS, Canada
> >
> >> On Feb 19, 2018, at 4:54 AM, elchatz at auth.gr wrote:
> >>
> >> Hello all,
> >>
> >> I am using ph.x to get the phonon frequencies and dynamical matrices
> >> for an epw.x calculation, however, I would like to plot my phonon
> >> dispersions from the ph.x calculation for far, as for example is shown
> >> in
> >>
> >> http://epw.org.uk/Documentation/B-dopedDiamond
> >>
> >> I am lost as to how I can do that. My ph.x file is as follows,
> >>
> >> &inputph
> >>   prefix   = 'Si',
> >>   epsil    = .false.,
> >>   fildyn   = 'diam.dyn',
> >>   ldisp    = .true.
> >>   fildvscf = 'dvscf'
> >>   nq1=6,
> >>   nq2=6,
> >>   nq3=1,
> >>   tr2_ph   =  1.0d-12,
> >>   recover = .true.
> >>  /
> >>
> >> Do I need to use q2r.x and matdyn.x to the files for plotting?
> >>
> >>
> >> Thank you
> >>
> >>
> >>
> >> --
> >> Dr. Eleni Chatzikyriakou
> >> Computational Physics lab
> >> Aristotle University of Thessaloniki
> >> elchatz at auth.gr - tel:+30 2310 998109
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
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