[Pw_forum] matdyn.modes
Ion Errea
ierrea001 at ikasle.ehu.es
Fri Nov 16 16:53:05 CET 2007
Dear all,
I'm calculating phonons in different points using ph.x q2r.x and
matdyn.x. Basically my problem is that when I get the results and want
to see the normal modes, in the file matyn.modes I do not understand the
meaning of all rows. There are 6 different rows for each phonon. That is
for one phonon (there are 6 atoms per unit cell) at a given K point I
get
q = 0.5333 0.0667 0.0000
**************************************************************************
omega( 1) = 5.975199 [THz] = 199.312497 [cm-1]
0.000000 0.000000 0.000000 0.000000 0.468260 -0.006324
0.000000 0.000000 0.000000 0.000000 -0.270615 0.382197
0.000977 -0.014434 -0.003796 0.056105 -0.089053 -0.006026
-0.000977 0.014434 0.003796 -0.056105 -0.089053 -0.006026
0.000000 0.000000 0.000000 0.000000 -0.294161 0.427580
0.000000 0.000000 0.000000 0.000000 0.518994 0.000000
The rows 1,3,5 I understand that give the displacement of the atoms.
However I don't know what the even ones mean. Normally I get 0.0000000
for these, but not in my lst calculations in agiven system. I wonder if
anyone can help me to undesrtand the meaning of these even rows and let
me know wheter this non-zero result is worrying.
Thanks a lot for your attention.
====================================================================
Ion Errea Lope
Department of Condensed Matter, Unibersity of the Basque Country
Apdo. 644
48080 Bilbao (Spain)
Tlf: +34 94 601 5322
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