[DFTB-Plus-User] FW: Wave plot

[Chad Junkermeier]

Bálint,
Thank you for your help.  After making the change I still can't get dftb to output the detailed.xml file.



Hamiltonian = DFTB {
 SCC = Yes
 SCCTolerance = 1e-5
 ReadInitialCharges = Yes
 MaxSCCIterations = 1
 SlaterKosterFiles = Type2FileNames {
 Prefix = ""
 Separator = "-"
 Suffix = ".skf"
 }
 MaxAngularMomentum {
C = "p"
H = "s"
O = "p"
}
 Filling = Fermi {
 Temperature [Kelvin] = 0.0
 }
  KPointsAndWeights [relative]= Klines {
1  0.0  0.0  0.0   #GAMMA
}
 Dispersion = LennardJones {
   Parameters = UFFParameters {}
 }
 }
Options = {
 WriteDetailedXML = Yes
WriteDetailedOut = Yes
}
    Analysis {
      WriteEigenvectors = Yes
    }




Chad Junkermeier, PhD
Physics Lecturer
Mathematics Lecturer
STEM Department
University of Hawai'i Maui College
310 W Ka'ahumanu Ave
Kahului, HI 96732