Dear Prof. Andrei Postnikov, Thank you so much for the codes. It is very helpful for our work on crystalline calculations.
Best Geetha Sent from my iPhone > On Dec 14, 2014, at 2:11 PM, [email protected] wrote: > > To the attention of Siesta users interested in molecular dynamics: > > I updated my homemade tool > to construct the velocity autocorrelation function from the files > created by a molecular dynamics run, i.e., .MD / .MD_CAR / .ANI ; > you can download from > > http://www.home.uni-osnabrueck.de/apostnik/Software/VeloCorrF.zip > > a small directory including Fortran sources and a simple Makefile, > to be edited to your compiling parameters. A documentation file is included > along with the distribution, which also covers some more general issues > of molecular dynamics with Siesta. > > The result is just the density of modes > (velocity autocorrelation function Fourier-transformed and taken to square), > but, once the function is there, more fancy combinations can be programmed. > > Enjoy, and feel free to share with me your encountered problems. > > Good luck > > Andrei > > -- prof. Andrei Postnikov --- [email protected] > University of Lorraine - Laboratoire de Chimie/Physique - A2MC > Inst. de Chimie, Physique et Matériaux, 1 Bd Arago, F-57078 Metz, France > ------------------------------------------------------------------------ >
