Postprocessing

These files are created in a binary format, they have to be transformed to a Gaussian cube-File format to be readable by visualization programs. The cpmd2cube.x to convert the output can be download at www.cpmd.org and is used in the following way:

cpmd2cube: Convert CPMD's Wannier-function files to cube
usage is: cpmd2cube [options] Wannier_file [Wannier_file...]
   If you specify more than one Wannier file, they MUST have the
   same g-vectors and (for the moment) atom positions
   The program will create one cube file for each Wannier file
   and one pdb file with the atom positions
Example:
   cpmd2cube.x WANNIER_1.*
possible options are
   -v <verbosity>:
      <verbosity> is 0-2 (default is 1)
   -double:
      Read the density in double precision (default is single)
   -halfmesh:
      leave out half the grid points in each direction.
      Reduces the file size by 1/8th (on by default).
   -fullmesh:
      use the full real space grid.
   -n <n1> <n2> <n3>:
      change the REAL-space mesh. Default is to take the same mesh as CPMD
   -o <prefix>:
      specify the prefix of the name used for the cube and pdb-files
   -rep <n1> <n2> <n3>:
      replicate the cell n<j> times along the <j>-th direction by periodicity
   -shift <r1> <r2> <r3>:
      shift cube density by r1*a1+r2*a2+r3*a3
   -centre:
   -center:
      centre density around centre of mass of system.
   -inbox:
      put atoms inside unit cell centred around origin
   -rho:
   -dens:
      store the density instead of the wavefunction into the cube file.
   -psi:
   -wave:
      store the wavefunction instead of the density into the cube file.
   --:
      last option. Useful if you have a file with the same name as an option
   -h  or  -?  or  -help  or  --help  or no files:
      write this help