[Pw_forum] Mysterious Matdyn Message(s)

[Axel Kohlmeyer]

On Thu, Jan 26, 2012 at 8:19 PM, W2AGZ <w2agz at w2agz.com> wrote:
> To Matdyn Users:
>
>
>
> I’m trying to trace back some matdyn.x messages I’ve not seen before.  They
> start with:
>
>
>
> Message from routine matdyn:
>
>      Z* not found in file SNx.fc, TO-LO splitting at q=0 will be absent!
>
>      A direction for q was not specified:TO-LO splitting will be absent
>
>
>
> This I do understand, both the origin and the physics, and the messages
> originate from a
>
> call to routine infomsg.
>
>
>
> However, this is followed by a long list of (several hundred) lines of
> format:
>
>      Max |d(i,j)-d*(j,i)| =  0.014209
>
>      Max |d(i,j)-d*(j,i)|/|d(i,j)|:  39.5291%
>
>      Max |d(i,j)-d*(j,i)| =  0.014209
>
>      Max |d(i,j)-d*(j,i)|/|d(i,j)|:  37.8906%
>
>      Max |d(i,j)-d*(j,i)| =  0.014209
>
>      Max |d(i,j)-d*(j,i)|/|d(i,j)|:  34.1814%
>
>
>
> I am unable to trace this output to source code within matdyn.f90, nor to
> various modules linked
>
> by the USE command.  In fact, the infomsg subroutine is contained within
> module error_handler, which
>
> doesn’t seem to be linked (at least directly) to matdyn.
>
>
>
> I suspect the above are error messages related (possibly) to
> representation/symmetry inconsistencies, but
>
> can anyone tell me their origin in the PWSCF code first?

[akohlmey at fermi espresso]$ find ./ -name \*.f90 -print | xargs grep -n 'Max |d'
./espresso/PHonon/PH/rigid.f90:272:  if ( diff > 1.d-6 ) write
(6,'(5x,"Max |d(i,j)-d*(j,i)| = ",f9.6,/,5x, &
./espresso/PHonon/PH/rigid.f90:273:       & "Max
|d(i,j)-d*(j,i)|/|d(i,j)|: ",f8.4,"%")') diff, difrel*100

is this what you are looking for?

axel.


>
>
>
> Thanks, -Paul
>
>
>
> Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate
>
>
>
>
>
>
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-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.