[DFTB-Plus-User] Waveplot

[Georgia Polycarpou]

Dear DFTB+ user,

I am trying to plot the molecular orbitals of a system with 3256 atoms, i use avogadro for the visualization and the mio-1-1 parameters for all atoms. But after the visualization with avogadro I can not see the orbitals and only the original structure can be seen. Is my calculation wrong? Can DFTB+ support such a huge system?

(The message with an example of orbital number 5558 (HOMO) has been return back due to the large size of the cube file (compress file with a size of 310KB), please suggest a way to send this file in order to find where is the problem with the visualization).

Here is my waveplot input:

Options = {
  TotalChargeDensity = Yes             
  TotalChargeDifference = Yes          
  ChargeDensity = Yes                  
  RealComponent = Yes                  
  PlottedSpins = 1:-1
  PlottedLevels = 5558                
  PlottedRegion =  OptimalCuboid {}    

  NrOfPoints = { 50 50 50 }            
  NrOfCachedGrids = -1                 
  Verbose = Yes                        
}

DetailedXML = "detailed.xml"           
                              
EigenvecBin = "eigenvec.bin"           

Basis = {
  Resolution = 0.01
  <<+ "wfc.mio-0-1.hsd"
}


I am looking forward to your reply.

Thanks in advance,
Georgia Polycarpou.
University of Cyprus.