[DFTB-Plus-User] pdos for different atoms but with same coordinates

[孙萍萍]

Dear DFTB users,
   In my system, it has two parts, TiO2 and an organic molecule, in both parts they have same oxygen atom, I want to make pdos calculation to seperate the two parts.
But the DFTB PDOS can only allow for regions where all atoms belong to the same species, so I marked the same species in my following input file, Atoms = 141:652, represent the oxygen in TiO2 system, showing as Label = "dos_o"; Atoms = 653:656, represent the oxygen in the organic molecule, showing as Label = "dos_o1",
however, the results showed with the same ouput infornation in every dos_xx.xx.dat file, that is obvious inaccurate.
I am wondering how can I get pdos for each atom, especially to get the pdos of TiO2 system, exclusive the oxygen in the organic part.
Hope to get your help.
Ariel
The following are my input file:
Geometry = GenFormat {
 <<< "geom-opt.gen"
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0E-005  # Identical to Fan
  MaxAngularMomentum = {
    Ti = "d"
    O = "p"
    H = "s"      
    N = "p"      
    C = "p"      
    S = "d"      
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
    }
  SlaterKosterFiles =  {
      Ti-Ti = "/home/spp/dftb/sk/tiorg-0-1/Ti-Ti.skf"       
      Ti-O = "/home/spp/dftb/sk/tiorg-0-1/Ti-O.skf"         
      Ti-H = "/home/spp/dftb/sk/tiorg-0-1/Ti-H.skf"         
      Ti-N = "/home/spp/dftb/sk/tiorg-0-1/Ti-N.skf"         
      Ti-C = "/home/spp/dftb/sk/tiorg-0-1/Ti-C.skf"         
      Ti-S = "/home/spp/dftb/sk/tiorg-0-1/Ti-S.skf"         
      O-Ti = "/home/spp/dftb/sk/tiorg-0-1/O-Ti.skf"         
      O-O = "/home/spp/dftb/sk/mio-1-1/O-O.skf"             
      O-H = "/home/spp/dftb/sk/mio-1-1/O-H.skf"             
      O-N = "/home/spp/dftb/sk/mio-1-1/O-N.skf"             
      O-C = "/home/spp/dftb/sk/mio-1-1/O-C.skf"             
      O-S = "/home/spp/dftb/sk/mio-1-1/O-S.skf"             
      H-Ti = "/home/spp/dftb/sk/tiorg-0-1/Ti-H.skf"         
      H-O = "/home/spp/dftb/sk/mio-1-1/O-H.skf"             
      H-H = "/home/spp/dftb/sk/mio-1-1/H-H.skf"             
      H-N = "/home/spp/dftb/sk/mio-1-1/N-H.skf"             
      H-C = "/home/spp/dftb/sk/mio-1-1/C-H.skf"             
      H-S = "/home/spp/dftb/sk/mio-1-1/S-H.skf"             
      N-Ti = "/home/spp/dftb/sk/tiorg-0-1/N-Ti.skf"         
      N-O = "/home/spp/dftb/sk/mio-1-1/N-O.skf"             
      N-H = "/home/spp/dftb/sk/mio-1-1/N-H.skf"             
      N-N = "/home/spp/dftb/sk/mio-1-1/N-N.skf"             
      N-C = "/home/spp/dftb/sk/mio-1-1/N-C.skf"             
      N-S = "/home/spp/dftb/sk/mio-1-1/N-S.skf"             
      C-Ti = "/home/spp/dftb/sk/tiorg-0-1/C-Ti.skf"         
      C-O = "/home/spp/dftb/sk/mio-1-1/C-O.skf"             
      C-H = "/home/spp/dftb/sk/mio-1-1/C-H.skf"             
      C-N = "/home/spp/dftb/sk/mio-1-1/C-N.skf"             
      C-C = "/home/spp/dftb/sk/mio-1-1/C-C.skf"             
      C-S = "/home/spp/dftb/sk/mio-1-1/C-S.skf"             
      S-Ti = "/home/spp/dftb/sk/tiorg-0-1/S-Ti.skf"         
      S-O = "/home/spp/dftb/sk/mio-1-1/S-O.skf"             
      S-H = "/home/spp/dftb/sk/mio-1-1/S-H.skf"             
      S-N = "/home/spp/dftb/sk/mio-1-1/S-N.skf"             
      S-C = "/home/spp/dftb/sk/mio-1-1/S-C.skf"             
      S-S = "/home/spp/dftb/sk/mio-1-1/S-S.skf"             
  }
  KPointsAndWeights = SupercellFolding {
   4  0  0
   0  4  0
   0  0  4
   0.5 0.5 0.5
  }
}
Analysis {
 ProjectStates {
  Region = {
   Atoms = 660:915
   }
  Region {
   Atoms = Ti
   ShellResolved = Yes
   Label = "dos_ti"
   }
   Region = {
   Atoms = 141:652
   }
   Region {
   Atoms = O
   ShellResolved = Yes
   Label = "dos_o"
   } 
   Region = {
   Atoms = 653:656
   }
   Region {
   Atoms = O
   ShellResolved = Yes
   Label = "dos_o1"
   } 
   Region {             
    Atoms = H          
    ShellResolved = Yes 
    Label = "dos_h"    
    }                   
   Region {             
    Atoms = N          
    ShellResolved = Yes 
    Label = "dos_n"    
    }                   
   Region {             
    Atoms = C          
    ShellResolved = Yes 
    Label = "dos_c"    
    }                   
   Region {             
    Atoms = S          
    ShellResolved = Yes 
    Label = "dos_s"    
    }                   
 }
} 
  
ParserOptions = {
  ParserVersion = 4
}
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20140408/ea1cab62/attachment.htm>