# 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.
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
title Cu4CO (3,1) from atoms
gga PostSCF Becke Perdew
# 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
# 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.
energyrange npoint=36 e-start=-25 e-end=10
! Cu 3d partial DOS
a1 14:22 32:34
e1:1 18:32 37:42
e1:2 18:32 37:42
! The same but using BAS
BAS 17:34 57:74 97:114 137:154
! The same as above, but using much less complicated input
ATYPE Cu d
! Overlap PDOS Cu 3d and CO 2p
ATYPE Cu 3d
ATOM 5 2p
ATOM 6 2p
echo "DOS result file"
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.