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.


$AMSBIN/ams <<eor
System
  atoms [Bohr]
     Cu     2.784      0.0              0.0
     Cu    -1.392    2.411014724135877  0.0
     Cu    -1.392   -2.411014724135877  0.0
     Cu     0.0      0.0               -3.9371705576466964
     C      0.0      0.0                2.65
     O      0.0      0.0                4.91
  end
end

Task SinglePoint

Engine ADF
  title Cu4CO (3,1) from atoms
  basis
    core small
    type TZP
  end
  print SFO
  xc
    gga PostSCF    Becke Perdew
  end
EndEngine
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 as input file a file named TAPE21 in the current directory,
# or if one uses the key ADFFILE a (relative) path to an adf.rkf file.


$AMSBIN/dos <<eor
adffile ams.results/adf.rkf
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"

# 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.