[Pw_forum] modification of phonon programs

[Eyvaz Isaev]

Dear Kostya,

I apologize, I did not understand the meaning of these
variables you introduced. Can you please give more
insight for these variables?

What I did, in fact, very simple and hopefully, simple
for users. I.e. one can restart dynamical matrix
calculations from an interrupted q-point or for
selected q-points from dyn0.
In this way one can choose iq_start=5 as example, but
it is possible to calculate dynamical matrices for
selected q-points using iq_start=3 and iq_end=7.
Of course, one can "parallelize" dynamical matrix
calculations in this way.
 
Of course, I am aware of iq_start keyword in PH, but
supercomputers I use prefer saving temporary files in
local/scratch directories (which then will be
cleaned).
That was a reason why I decided to modify the code.

Bests,
Eyvaz.



--- Konstantin Kudin <konstantin_kudin at yahoo.com>
wrote:

>  Dear Eyvaz,
> 
>  Is your option conceptually different from this
> commit:
>
http://www.democritos.it:8888/O-sesame/chngview?cn=5136
> 
> "Added new input variables (iq1, iq2, iq3) to the PH
> code such that it
> is now possible to run the PH code for just one k
> point out of the full
> dispersion grid (specified by nq1, nq2, nq3). This
> way there is no need
> to run PW with 'phonon' first for a non-Gamma k
> point, and perhaps,
> there are some other positive (or negative?) effects
> that I am not
> aware of."
> 
>  ?
> 
>  Kostya
> 
> --- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> 
> > Dear developers,
> > 
> > As I am mostly involved in phonon calculations and
> I
> > have  either not very good computers or time
> > limitation per job  on supercomputers I have an
> access
> > I introduced some changes to phonon programs so
> that
> > now one can specify iq_start and iq_end keywords
> in
> > ph.in file to calculate phonons for a given set of
> > q-points from dyn0-file. 
> > 
> > If this sounds interesting I can send these
> modified
> > files.
> > 
> > Bests,
> > Eyvaz
> > 
> >
>
-------------------------------------------------------------------
> > Prof. Eyvaz Isaev, 
> > Theoretical Physics Department, Moscow State
> Institute of Steel &
> > Alloys, Russia, 
> > Department of Physics, Chemistry, and Biology
> (IFM), Linkoping
> > University, Sweden 
> > Condensed Matter Theory Group, Uppsala University,
> Sweden 
> > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se,
> eyvaz_isaev at yahoo.com
> > 
> > 
> >       
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> > 
> 
> 
> 
>       
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-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com