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[hlil@grenoble.cnrs.fr]

Dear Xavier,
Thank you for explanation,
I modified Thm9 subroutine following your remarks
and I obtained, from example given in tutorials, gdos
for iwchan 1,2,3,4,5.
But it seems I must to keep  gdos only for iwchan=4 and 5.
because I  cheked that the thermodynamic parameter calculation in this 
subroutine are done only for iwchan = 4,5.
Please, let me know if this is not correct.
Thank you for help.

gonze@pcpm.ucl.ac.be wrote:

> Quoting hlil@grenoble.cnrs.fr:
> 
> 

>>Please, can sombody confirm me that the following lines included
>> in the loop " do ichan=1,nchan2(iwchan)" wihich is included
>>in the loop  "do itemper=1,ntemper":
>>
>>gd(ichan)=gd(ichan) + gdos(ichan,iwchan)
>>
>>give the phonon dos g(w)

> 
> 
> No. gdos is the DOS computed with the histogram method,
> but for different channel widths. 
> Please, have a look a lines 305 where gg accumulates
> the "hits" in each channel, 
> and line 475-477 where gdos is normalized
> The frequencies belonging to each channels are computed
> in lines 292-293. But these are changing for different 
> channel widths, of course.
> So, you should NOT sum gdos on different iwchan, as you propose.
> For each iwchan, you get one histogram DOS.
> 
> If this is of no help for you, then you have to wait a developer
> can spent times on this, and makes, at last, a user friendly
> treatment and output of the phonon DOS. 
> However, developers are very busy these days ...
> 
> Xavier
> 
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