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Sample directory: adf/e_DOS_Cu4CO/
This sample illustrates the DOS property program to compute density-of-states data, for energy-dependent analysis.
First, the Cu4CO molecule is calculated (ADF), using single-atom fragments.
Title Cu4CO (3,1) from atoms
Units
Length bohr
End
Define
rCu=2.784
End
Atoms
1. Cu rCu 0.0 0.0
2. Cu -rCu/2 rCu*sqrt(3)/2 0.0
3. Cu -rCu/2 -rCu*sqrt(3)/2 0.0
4. Cu 0.0 0.0 -rCu*sqrt(2)
5. C 0.0 0.0 2.65
6. O 0.0 0.0 4.91
end
fragments
Cu t21.Cu
C t21.C
O t21.O
end
XC
GGA PostSCF Becke Perdew
END
endinput
eor
The PostSCF feature in the specification of the XC functional is used: the `Becke-Perdew' GGA corrections are not included self-consistently but applied to the energy evaluation after the self-consistent LDA solution has been obtained.
The TAPE21 result file is saved for later usage.
The utility program dos requires a TAPE21 file, with that name.
file dos.txt
energyrange npoint=36 e-start=-25 e-end=10
tdos
gpdos
a1 10 11 12 13 14
e1:1 10 11 12 13 14
e1:2 10 11 12 13 14
end
pdos
a1 13 15
a2 3 4
end
opdos
bas 32
SUBEND
bas 1 2 6 7 32 33 34
end
Computed is the total density of states as well as various kinds of partial densities of states. You may feed the results into a plotting program like gnuplot. The result is not displayed here. See the UTILITIES document for more detailed info about dos.