[Pw_forum] phonon calculation.

[Eyvaz Isaev]

Dear Yanling,

Please respect the Netiquette accepted in this forum
providing your affiliation.

--- Li yan-ling <ylli at theory.issp.ac.cn> wrote:
> I have two questions.
> 1. I don't know how to plot the a2F(omega) vs. omega
> function curve?

Use gnuplot or xmgrace to plot it. How to do it ask
your experienced friend. It is not a subject for this
forum. See www.gnuplot.info for more information.

 If you have done everything correctly you have
a2F.dos.1 (2,3, ..., 10,  by default) files.  As you
can read from header lines, the first column is
frequency in Ry (find how to convert it to cm^{-1} or
THz), then a2F_total. Next three columns are mode
projected a2F (1 atom => 3 modes => 3 columns).
Numbers from 1 to 10 specify smearing widths used in
\gamma_{nk} calculations (from 0.01 to 0.10 by
default). 
So, you can see how a2F is affected by this smearing
parameter through  a2F.dos.1 .... a2F.dos.10

> 2. I check the output file 'dyna2F'. It consists of
> all modes's a2F(omega), I think. But I can't
>understand its  meaning. In general, a2F
> vs. omega is a 2D ( two dimentional) curve. I want
> to know how to  transform it to the 2D form in order
>to ploting the  a2F(omega) as the function of omega
>curve?
>   Any answers or suggestions are welcome.

Actually, I do not think that you need to plot dyna2F
file. Instead use gam.lines to plot \gamma_{nk} along
high symmetry directions (numbers in the first column
are indexes for q-vectors along these directions) you
have chosen and in dependent on smearing width. 

You can plot them, again, using gnuplot or xmgrace
(http://plasma-gate.weizmann.ac.il/Grace/).

Bests,
Eyvaz.

--- Li yan-ling <ylli at theory.issp.ac.cn> wrote:

 
> I have two questions.
> 1. I don't know how to plot the a2F(omega) vs. omega
> function curve?

Use gnuplot or xmgrace to plot it. How to do it ask
your experienced friend. It is not a subject for this
forum. See www.gnuplot.info for more information.

 If you have done everything correctly you have
a2F.dos.1 (2,3, ..., 10,  by default) files.  As you
can read from header lines, the first column is
frequency in Ry (find how to convert it to cm^{-1} or
THz), then a2F_total. Next three columns are mode
projected a2F (1 atom => 3 modes => 3 columns).
Numbers from 1 to 10 specify smearing widths used in
\gamma_{nk} calculations (from 0.01 to 0.10 by
default). 
So, you can see how a2F is affected by this smearing
parameter through  a2F.dos.1 .... a2F.dos.10

> 2. I check the output file 'dyna2F'. It consists of
> all modes's a2F(omega), I think. But I can't
>understand its  meaning. In general, a2F
> vs. omega is a 2D ( two dimentional) curve. I want
> to know how to  transform it to the 2D form in order
>to ploting the  a2F(omega) as the function of omega
>curve?
>   Any answers or suggestions are welcome.

Actually, I do not think that you need to plot dyna2F
file. Instead use gam.lines to plot \gamma_{nk} along
high symmetry directions you have chosen and in
dependent on smearing width.

You can plot them, again, using gnuplot or xmgrace
(www.
 
 
> Thanks a lot.
> 
> Yanling Li
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
IFM, Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com


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