[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
More information about the DFTB-Plus-User
mailing list