[Ifeffit] Debye-Waller factors from first principles

Paul Fons paul-fons at aist.go.jp
Thu Apr 16 03:48:22 CDT 2009


Hi John,
  Hello from Japan!  The cherry blossoms have just finished falling  
off the trees here and we are enjoying a beautiful spring.  Speaking  
of spring ... we have been doing a lot of DFT calculations in my group  
recently for phase change materials and I was very curious about the  
possibility of calculating Debye-Waller factors within abinit using  
some of the same DFT structural models we have been optimizing.  If it  
is possible to do so as a joint research project or if it is possible  
to just use the code.  Either is fine.  We have temperature dependence  
data for all edges of the materials in question so checking the DW  
factors might give us some insight into the correct structural  
models.  Thanks in any case!


	Cheers,
			Paul



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