[DFTB-Plus-User] formation enthalpie silicon carbide

Kim Jessica Novacek Kim.J.Novacek at campus.lmu.de
Mon Apr 25 11:09:35 CEST 2016

Dear all,
I have a problem with getting the right formation enthalpy of silicon carbide. I tried the calculation with several skf files. Using the pbc03, I got a value of -0.2949299 eV, but the results in the paper on which pbc is based shows a different one at around -0.73, as one can see in figure 5, 6 in the paper E. Rauls et al. / Solid State Communications 111 (1999) 459–464" doi:10.1016/S0038-1098(99)00137-4.
The usage of pbc-01 gave no improvement.
I would be very grateful if you could hepl me with my problem as a try to make a phase diagram of silicon carbide surfaces based on the formation enthalpy of silicon carbide.
Thank you very much
Here is the input of the calculation of silicon carbide (without kpoints and weights as this would be too long):
Geometry = GenFormat { 
    <<< "geo_end.gen" 
Driver = ConjugateGradient{ 
   MaxForceComponent = 1E-4 
   MaxSteps = 0 
   LatticeOpt = YES
   FixAngles = YES
Hamiltonian = DFTB{ 
   KPointsAndWeights = { 
 MaxAngularMomentum = { 
      C = "p" 
      Si = "p" 
   SCC = YES 
   SlaterKosterFiles = Type2FileNames{ 
      Prefix = /data/guest5/parameters/pbc/pbc-0-1/ 
      Separator = "-" 
      Suffix = ".skf" 
Options { 
   WriteResultsTag = Yes  
   WriteEigenvectors = Yes  

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