[DFTB-Plus-User] Spin polarized calculation

[Theodoros Leontiou]

Dear dftb+ experts 

I am trying to carry out a spin polarized calculation using version
18.1. I have read the manual and I can successfully compile the spin
test files. 

After many attempts I keep getting the error : 

ERROR!
-> Superfluous data found.
Path: dftb_in/Hamiltonian/DFTB/SpinConstants/C
Line: 20-23 (File: dftb_in.hsd) 

I understand the meaning of the error but I do have carbon atoms in my
structure. My input file and geometry are as follows: 

##### beginning of dftb_in.hsd ######### 

Geometry = GenFormat {
<<< geom.gen
} 

Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.000000000000000E-10 # Very small!
MaxAngularMomentum = {
C = "p"
F = "p"
} 

Charge = 0.000000000000000E+000
SpinPolarisation = Colinear {
UnpairedElectrons = 2.0
}

SpinConstants = {
C = {
-0.0306 -0.0251
-0.0251 -0.0227
}
F = {
-0.0370 -0.0312
-0.0312 -0.0299
}
} 

Filling = Fermi {
Temperature [Kelvin] = 100.0
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/leontiou/research/tight_binding/slakos/pbc-0-3/"
Separator = "-"
Suffix = ".skf"
} 

KPointsAndWeights = SuperCellFolding {
10 0 0
0 10 0
0 0 1
0.5 0.5 0.0
} 

} 

##### end of dftb_in.hsd ######### 

##### beginning of geom.gen ######### 

17 F
C F
1 1 -0.4386456249E-13 -0.2479307984E-02 0.4989654838E+00
2 1 -0.5336533701E-13 0.5009329850E+00 0.5082361059E+00
3 1 0.5000000000E+00 -0.1783495917E-02 0.4965387646E+00
4 1 0.5000000000E+00 0.5003062772E+00 0.4986780034E+00
5 1 0.2498161312E+00 0.8265788441E-01 0.4981330272E+00
6 1 0.2531118551E+00 0.5845038060E+00 0.4999282709E+00
7 1 0.7501838688E+00 0.8265788441E-01 0.4981330272E+00
8 1 0.7468881449E+00 0.5845038060E+00 0.4999282709E+00
9 1 0.2484228273E+00 0.2469823090E+00 0.4999689461E+00
10 1 0.2505794190E+00 0.7484002570E+00 0.4985112486E+00
11 1 0.7515771727E+00 0.2469823090E+00 0.4999689461E+00
12 1 0.7494205810E+00 0.7484002570E+00 0.4985112486E+00
13 1 -0.1188512719E-12 0.3289802589E+00 0.5026828494E+00
14 1 -0.3081214567E-12 0.8332094955E+00 0.4996590611E+00
15 1 0.5000000000E+00 0.3327014817E+00 0.4995736392E+00
16 1 0.5000000000E+00 0.8336733727E+00 0.4962045193E+00
17 2 0.1431736954E-11 0.5160164200E+00 0.5377661585E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.4928000000E+01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.8535546380E+01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.5000000000E+02 

##### end of geom.gen ######### 

I am grateful for any help.
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