Example: Density of States: Cu4CO
*********************************

"Download DOS_Cu4CO.run"

   #! /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.
