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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>To Matdyn Users:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I’m trying to trace back some matdyn.x messages I’ve not seen before. They start with:<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Message from routine matdyn:<o:p></o:p></p><p class=MsoNormal> Z* not found in file SNx.fc, TO-LO splitting at q=0 will be absent!<o:p></o:p></p><p class=MsoNormal> A direction for q was not specified:TO-LO splitting will be absent<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>This I do understand, both the origin and the physics, and the messages originate from a<o:p></o:p></p><p class=MsoNormal>call to routine infomsg.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>However, this is followed by a long list of (several hundred) lines of format:<o:p></o:p></p><p class=MsoNormal> Max |d(i,j)-d*(j,i)| = 0.014209<o:p></o:p></p><p class=MsoNormal> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 39.5291%<o:p></o:p></p><p class=MsoNormal> Max |d(i,j)-d*(j,i)| = 0.014209<o:p></o:p></p><p class=MsoNormal> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 37.8906%<o:p></o:p></p><p class=MsoNormal> Max |d(i,j)-d*(j,i)| = 0.014209<o:p></o:p></p><p class=MsoNormal> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 34.1814%<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am unable to trace this output to source code within matdyn.f90, nor to various modules linked <o:p></o:p></p><p class=MsoNormal>by the USE command. In fact, the infomsg subroutine is contained within module error_handler, which<o:p></o:p></p><p class=MsoNormal>doesn’t seem to be linked (at least directly) to matdyn.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I suspect the above are error messages related (possibly) to representation/symmetry inconsistencies, but<o:p></o:p></p><p class=MsoNormal>can anyone tell me their origin in the PWSCF code first?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks, -Paul<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>