[Thermo_pw-forum] a few questions regarding thermo_pw

[Andrea Dal Corso]

On Sat, 2016-01-23 at 15:14 +0100, Suza W wrote:
> Dear All,
> 
> I am having following questions regarding thermo_pw :
> 
>  (1)
> 
>  plot  "output_pband.dat.g1.1.1" u ($1*xscale-xshift):($2*fact-eref)*gfact
> w l lw band_lw lc rgb color_red, \
>  "output_pband.dat.g1.1.2" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_green, \
>  "output_pband.dat.g1.1.3" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_blue, \
>  "output_pband.dat.g1.1.4" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_cyan, \
>  "output_pband.dat.g1.2" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.3.1" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.3.2" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_green, \
>  "output_pband.dat.g1.3.3" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_blue, \
>  "output_pband.dat.g1.3.4" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_cyan, \
>  "output_pband.dat.g1.4.1" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.4.3" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_blue, \
>  "output_pband.dat.g1.4.5" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_magenta, \
>  "output_pband.dat.g1.5" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.6" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.7" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.8" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
>  "output_pband.dat.g1.9" u ($1*xscale-xshift):($2*fact-eref)*gfact w l lw
> band_lw lc rgb color_red, \
> 
> 
> What is the underlying physics for using the same color (for example,
> color_red)  for all  the g1.n.1  outputs ?
> 
> (2) Why I am getting the following error even when max_geometries=1000000 ?
> 
> The code stops because max_geometries is****

Thank you for reporting. This is a bug of version 0.4.0. Please add the
instruction

ph_geometries=0

at line 431 of src/thermo_pw.f90, and recompile.

HTH,

Andrea


> 
> 
> (3) I was checking all the geometries and I found that
> a few phonons are imaginary only for geometries, too much expanded.
> Does there exist any possibilty presently in the thermo_pw code, which can
> restrict geometries with a lower expansion to get rid of the imaginary
> phonon issue ?
> 
> Thanks and regards,
> Suza W.
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it