I read below and have a question about macroscopic averages. If my system have a surface between two materials which have different lattice constant. How to set the awin?How to macroscopic it twice?
Thank you! 1 filename 1.0 3000 3 2.59 The explanation is in the header of the file PP/average.f90: ! nfile ! the number of 3D-FFT files ! for each file: ! filename ! the name of the 3D-FFT file ! weight ! the weight of the quantity in this file ! . ! . ! end ! npt ! the number of points of the thick mesh ! idir ! 1,2 or 3. It is the fixed index which defines ! ! the planes of the planar average ! awin ! the size of the window for macroscopic averages. ! With the example above you'll get a 3-column output file for the quantity to average V(u): - column 1: coordinate u, defined over a mesh of npt=3000 points along the direction idir=3 - column 2: averaged quantity V - column 3: macroscopically averaged quantity V', over a windows with size awin=2.50 au If you want to average a weighted sum of different quantities V1,...,VN defined over the same FFT mesh, just set nfile to N and specify N file names with the relative weight. Regards, Giovanni -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100424/27712efa/attachment.htm
