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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