[DFTB-Plus-User] waveplot - memory corruption

[R.Perez Garcia]

Thank you very much for your quick answer Dr. Nénon,
I am not sure what you mean exactly. here is my imput file, could you please point out where is the grid point to be changed?
Thank you again. Rodrigo 

# General options

Options = {
  TotalChargeDensity = Yes             # Total density be plotted?
  TotalChargeDifference = Yes          # Total density difference plotted?
  ChargeDensity = Yes                  # Charge density for each state?
  RealComponent = Yes                  # Plot real component of the wavefunction
  PlottedSpins = { 1 -1 }
  PlottedLevels = 646 647                # Levels to plot
  PlottedKPoints = 1 2             # The 1st kpoint are ploted 
PlottedRegion = OptimalCuboid {}
#  PlottedRegion =  {
#       Origin = { 0.0 0.0 0.0 }
#       Box [Angstrom] = { 
 #   0.4810552914E+02   -0.5923721137E-01    0.9832092658E-02
 #   0.4555632540E+01    0.4338323361E+02    0.7687429596E-01
 #  -0.2966853495E+01    0.4188613488E+00    0.3167741120E+02
 #       }
#}    # Region to plot

  NrOfPoints = { 50 50 50 }            # Number of grid points in each direction
  NrOfCachedGrids = -1                 # Nr of cached grids (speeds up things)
  Verbose = Yes                        # Wanna see a lot of messages?
}

DetailedXML = "detailed.xml"           # File containing the detailed xml output of DFTB+
EigenvecBin = "eigenvec.bin"           # File cointaining the binary eigenvecs

# Definition of the basis
Basis = {
  Resolution = 0.01
  # Including mio-0-1.hsd. (If you use a set, which depends on other sets,
  # the wfc.*.hsd files for each required set must be included in a similar
  # way.)
  <<+ "wfc.mio-1-1_wSi.hsd"
}



On 08-10-12, Sébastien Nénon  <sebnenon at yahoo.fr> wrote:
> Dear R.Perez Garcia,
> 
> I had the same problem. in fact, you should decrease the number of grid memorized in the waveplot_in.hsd.
> By default, it is set to -1, that means that you store in memory the whole cube file. You can try with 100 or 1000 for exemple. It will slower the calculation, but you won't have any more memory problems.
> 
> Best regards
> 
> S. Nénon
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