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Sample directory: band/e_Frags_COCu/
This example illustrates the usage of fragments in a BAND calculation, for analysis purposes. The setup involves first the computation of the free CO overlayer, which is to be absorbed on a Cu surface. To suppress (most of the) interactions between the CO molecules, i.e. to effectively get the molecular CO, the KSpace parameter is set to 1 (= no dispersion), and the lattice parameters are set so large that the CO molecules are far apart.
The RUNKF key is used to save the standard result file, under the name "t21.CO".
The CO fragment
RUNKF t21.CO ! save RUNKF as fragment file
PrepareFragment ! keep all bands, not only the occupied ones
PRINT EIGENS
Kspace 1 ! neglect dispersion
AccInt 4
Define
bond=2.18
far=25
**
Lattice ! CO molecules far apart
far 0.0
0.0 far
**
Atoms C
0 0 0
**
Atoms O
0 0 bond
**
Dirac C
3 1
VALENCE
1S
2S
2P 2
**
BasisFunctions
2S 1.98
2P 2.20
**
FitFunctions
1S 10.80
2S 11.59
2S 7.59
2S 4.97
3S 4.79
3S 3.35
3S 2.34
3S 1.64
2P 8.34
2P 5.14
3P 4.67
3P 3.10
3P 2.06
3D 5.88
3D 3.84
3D 2.51
3D 1.64
4F 5.40
4F 3.55
5G 4.50
**
Dirac O
3 1
VALENCE
1S
2S
2P 4
**
BasisFunctions
2S 2.82
2P 3.06
**
FitFunctions
1S 14.72
2S 15.80
2S 10.35
2S 6.78
3S 6.54
3S 4.57
3S 3.20
3S 2.24
2P 11.44
2P 7.05
3P 6.42
3P 4.27
3P 2.84
3D 10.36
3D 6.22
3D 3.73
3D 2.24
4F 6.20
4F 3.70
5G 4.50
**
End Input
eor
In the follow-up calculation, we use the FRG key to specify the fragment(s) to use: the file (t21.CO) and the numbering of atoms on the fragment file versus their occurrence in this calculation.
With FragLabels we assign names to the different symmetry orbitals.
The Density-of-States analysis details are given with the keys DOS (energy grid, result file with DOS data) and, optionally, GrossPopulations and OverlapPopulations.
Cu slab with CO adsorbed
Kspace 3
AccInt 4
! fragment options
SIMPLEFRAG
NATOMSASFRAGMENT 2
FRG
t21.CO
1 1
2 2
**
FRAGLABELS
2Sigma
2Sigma*
1Pi_x
1Pi_y
3Sigma
1Pi_x*
1Pi_y*
3Sigma*
**
DOS ! Analysis
FILE pdos.CO_Cu
ENERGIES 500
MIN -0.750
MAX 0.300
**
GROSSPOPULATIONS
3 2 ! All metal d states
SUM ! ALl metal sp states
3 0
3 1
ENDSUM
FRAG 1 ! All CO states
SUM ! CO 1pi
FRAGFUN 1 5
FRAGFUN 1 6
ENDSUM
FRAGFUN 1 7 ! CO 5-sigma
**
OVERLAPPOPULATIONS
LEFT ! Metal d with CO
3 2
RIGHT
FRAG 1
**
Define
dist=3.44
bond=2.18
**
Lattice
4.822 0.0
0.0 4.822
**
Atoms C
0 0 dist
**
Atoms O
0 0 dist+bond
**
Atoms CU
0.0 0.0 0.0
**
Dirac C
3 1
VALENCE
1S
2S
2P 2
**
BasisFunctions
2S 1.98
2P 2.20
**
FitFunctions
1S 10.80
2S 11.59
2S 7.59
2S 4.97
3S 4.79
3S 3.35
3S 2.34
3S 1.64
2P 8.34
2P 5.14
3P 4.67
3P 3.10
3P 2.06
3D 5.88
3D 3.84
3D 2.51
3D 1.64
4F 5.40
4F 3.55
5G 4.50
**
Dirac O
3 1
VALENCE
1S
2S
2P 4
**
BasisFunctions
2S 2.82
2P 3.06
**
FitFunctions
1S 14.72
2S 15.80
2S 10.35
2S 6.78
3S 6.54
3S 4.57
3S 3.20
3S 2.24
2P 11.44
2P 7.05
3P 6.42
3P 4.27
3P 2.84
3D 10.36
3D 6.22
3D 3.73
3D 2.24
4F 6.20
4F 3.70
5G 4.50
**
Dirac CU
7 5
VALENCE
1 0 2.0
2 0 2.0
2 1 6.0
3 0 2.0
3 1 6.0
3 2 10.0
4 0 1.0
**
BasisFunctions
3 2 1.65
4 0 1.0
4 1 2.0
**
FitFunctions
1 0 44.50
2 0 43.48
3 0 38.92
4 0 33.87
4 0 23.32
5 0 20.07
5 0 14.33
5 0 10.22
6 0 8.77
6 0 6.43
6 0 4.72
7 0 4.04
7 0 3.03
7 0 2.27
2 1 34.50
3 1 25.75
4 1 19.17
5 1 14.36
5 1 8.97
6 1 6.78
6 1 4.40
3 2 29.15
4 2 17.85
5 2 11.23
5 2 5.94
6 2 3.83
6 2 2.13
4 3 19.15
4 3 8.05
5 3 4.37
5 3 2.00
5 4 13.80
5 4 7.25
5 4 3.81
5 4 2.00
**
End Input
eor
Finally, we copy the computed DOS data from the DOS result file to standard output.
cat pdos.CO_Cu