Example: Density of States: Cu4CO¶

#! /bin/sh

# This sample illustrates the DOS property program to compute density-of-states
# data, for energy-dependent analysis.

# First, the Cu_4 CO molecule is calculated (ADF), using single-atom fragments.


$ADFBIN/adf <<eor
title  Cu4CO (3,1) from atoms

units
length bohr
end

atoms
1. Cu     2.784      0.0              0.0
2. Cu    -1.392    2.411014724135877  0.0
3. Cu    -1.392   -2.411014724135877  0.0
4. Cu     0.0      0.0               -3.9371705576466964
5. C      0.0      0.0                2.65
6. O      0.0      0.0                4.91
end

Basis
  Type TZP
  Core small
end

XC
  GGA  PostSCF    Becke Perdew
END
PRINT SFO

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 utility program dos requires a file named TAPE21 in the current directory,
# unless overridden using a TAPE21 keyword (not used in this example).


$ADFBIN/dos <<eor
file dostxt

energyrange npoint=36 e-start=-25 e-end=10

tdos
 
! Cu 3d partial DOS
gpdos
  a1   14:22 32:34
  a2    5:10 
  e1:1 18:32 37:42
  e1:2 18:32 37:42
end

! The same but using BAS
gpdos
  BAS 17:34 57:74 97:114 137:154
end

! The same as above, but using much less complicated input
gpdos
  ATYPE Cu d
end

! Overlap PDOS Cu 3d and CO 2p
opdos
  ATYPE Cu 3d
SUBEND
  ATOM 5 2p
  ATOM 6 2p
end

eor


echo "DOS result file"
echo "==============="
cat dostxt
echo "END of DOS result file"

mv TAPE21 Cu4CO.t21

# Here, the total density of states, as well as various partial densities of
# states, are computed. You may feed the results found in the dostxt file into a
# plotting program such as gnuplot. The result is not displayed here. See the
# ADF manual for more detailed info about the dos program.