[Pw_forum] Problem of the underestimation of the frequency caused by matdyn.x

li yan liyanpcl at yahoo.com.cn
Mon Oct 9 16:15:39 CEST 2006


Dear all, 
         I  calculated the phonon frequencies of FeO for a list of generic
   q vectors with q2r.x and matdyn.x. In the FeO.dyn files , the highest frequency is about 43 THz, while it is about 22 THz in the matdyn.modes file and FeO.freq file.   What problems may occur in the the process? 

 		
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