16 Apr
2009
16 Apr
'09
8:48 a.m.
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