Sample directory: band/TiF3g/
Sample calculation for an ESR g-tensor calculation. This makes only sense for a relativistic spin orbit calculation.
$ADFBIN/band << eor
Title tif3
comment
1d structure
end
Kspace 1
Accuracy 5.0
Relativistic ZORA SPIN
esr
end
Units
Length Angstrom
End
Define
a = 25
RTIF = 1.78
RY = RTIF*SQRT(3)/2
End
Lattice
a
End
Atoms Ti
0.0 0.0 0.0
end
Atoms F
0 RTIF 0
-RY -RTIF/2 0
RY -RTIF/2 0
end
AtomType Ti
DIRAC Ti
7 0
VALENCE
1S
2S
2P
3S
3P
4S
3D 2
SubEnd
BASISFUNCTIONS
1S 26.300000
2S 5.600000
2P 12.000000
3S 4.650000
3P 2.450000
3D 4.950000
3D 1.040000
4S 1.650000
4P 1.200000
SubEnd
FITFUNCTIONS
1S 52.600000
2S 58.320000
2S 39.240000
3S 38.750000
3S 27.730000
4S 26.240000
4S 19.530000
4S 14.540000
5S 13.490000
5S 10.330000
5S 7.910000
6S 7.260000
6S 5.680000
6S 4.450000
6S 3.480000
7S 3.170000
7S 2.530000
7S 2.010000
7S 1.600000
2P 38.300000
3P 25.820000
4P 17.610000
5P 12.200000
5P 7.070000
6P 4.970000
6P 3.010000
7P 2.150000
3D 28.600000
4D 19.530000
5D 13.550000
5D 7.860000
6D 5.540000
6D 3.360000
7D 2.400000
4F 13.900000
5F 7.920000
5F 3.800000
6F 2.240000
5G 8.400000
5G 4.390000
5G 2.290000
SubEnd
End
AtomType F
DIRAC F
3 0
VALENCE
1S
2S
2P 5
SubEnd
BASISFUNCTIONS
1S 10.880000
2S 3.220000
2P 3.520000
SubEnd
FITFUNCTIONS
1S 21.760000
2S 24.390000
2S 16.560000
2S 11.240000
2S 7.630000
3S 7.600000
3S 5.480000
3S 3.950000
3S 2.850000
3S 2.050000
3S 1.480000
2P 14.400000
2P 7.530000
3P 5.900000
3P 3.420000
3P 1.980000
3D 9.700000
3D 6.160000
3D 3.910000
3D 2.480000
4F 6.500000
4F 3.750000
5G 4.500000
SubEnd
End
END INPUT
eor
