[Pw_forum] Mysterious Matdyn Message(s)

[W2AGZ]

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?

 

Thanks, -Paul

 

Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate

 

 

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