[Pw_forum] Postprocessing code for MSD

[Bertrand SITAMTZE]

Dear all,

Last time  I posted on the calculation of Means Squared Displacement(MSD) through QE output  I didn't got satisfactory reactions. I tried to do it, but it was not succesfull.

Please could somebody give me a hint on how to postprocess the output files to get the MSD of each atom after molecular dynamic runs?

Is there any available code for this purpose? I have  the  same  problem with the calculation of Pair Correlation Function.


Thanks very much for your help.


************************
Bertrand SITAMTZE
Laboratory of Material Sciences
Department  of Physics
University of Yaounde I-Cameroon
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