[DFTB-Plus-User] DFTB+ with xTB, triplet structures, help

Bernd Goldfuss goldfuss at uni-koeln.de
Mon Nov 7 10:27:10 CET 2022


Dear DFTB+ developers,
running DFTB+ with xTB for
CH2 as a triplet:

(...)
Hamiltonian = xTB {
    Method = "GFN2-xTB"
   charge=0
   SpinPolarisation = Colinear {
     UnpairedElectrons = 2
     RelaxTotalSpin = No
     InitialSpins = {}
   }
   SpinConstants = {
     H = {
-0.064
     }
     C = {
-0.024
     }
     ShellResolvedSpin = No
   }

   SCC = Yes

(...)

gives:

ERROR!
-> Unexpected end of data
Path: dftbplusinput/Hamiltonian/xTB/
SpinConstants/C
Line: 55-57 (File: dftb_in.hsd)

or without SpinConstants which are not needed in xTB(?)
ERROR!
-> Missing child: SpinConstants

Do you have an advice?

Many thanks
Bernd





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