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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