[Pw_forum] INPUT file for average.x

wulilixiangguo at sina.com wulilixiangguo at sina.com
Fri Apr 23 21:37:14 CEST 2010

 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!

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
- column 1: coordinate u, defined over a mesh of npt=3000 points along 
the direction
- 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.


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