#! /bin/sh
# This example shall illustrate the use of the Fragment keywords in combination
# with the PEDA keyword to perform the PEDA. For this example two fragment
# calculations are necessary to calculate the unperturbed eigensystems of the
# MgO slab and CO fragment.
# == Fragment calculations ==
# ------------------------------ MgO slab ------------------------
AMS_JOBNAME=MgO $ADFBIN/ams <<eor
Task SinglePoint
System
Atoms
Mg 0.00000000 0.00000000 0.00000000
Mg 1.50260191 -1.50260191 -2.12400000
Mg 0.00000000 0.00000000 -4.24800000
Mg 3.00520382 0.00000000 0.00000000
Mg 1.50260191 1.50260191 -2.12400000
Mg 3.00520382 0.00000000 -4.24800000
O 1.50260191 -1.50260191 0.00200000
O 0.00000000 0.00000000 -2.12400000
O 1.50260191 -1.50260191 -4.25000000
O 1.50260191 1.50260191 0.00200000
O 3.00520382 0.00000000 -2.12400000
O 1.50260191 1.50260191 -4.25000000
End
Lattice
3.00520382 -3.00520382 0.00000000
3.00520382 3.00520382 0.00000000
End
End
Engine Band
Title MgO surface
skip dos
KSpace
Regular
NumberOfPoints 3 3
End
End
BeckeGrid
quality basic
End
XC
GGA PBE
End
Basis
Type TZP
Core small
End
EndEngine
eor
#------------------------------ CO fragment ------------------------
AMS_JOBNAME=CO $ADFBIN/ams <<eor
Task SinglePoint
System
Atoms
C 0.00000000 0.00000000 2.61000000
O 0.00000000 0.00000000 3.737000000
End
Lattice
3.00520382 -3.00520382 0.00000000
3.00520382 3.00520382 0.00000000
End
End
Engine Band
Title CO fragment
KSpace
Regular
NumberOfPoints 3 3
End
End
BeckeGrid
quality basic
End
XC
GGA PBE
End
Basis
Type TZP
Core small
End
EndEngine
eor
# == PEDA calculation ==
# The two result files, MgO.kf and CO.kf, can now be used to perform the
# PEDA. Here, the mapping of the atoms of the PEDA calculation and the fragment
# calculations is necessary. And the used grid points in reciprocal space have
# to be identical in all three calculations.
# ----------------------------- PEDA calculation ------------------------
$ADFBIN/ams <<eor
Task SinglePoint
System
Atoms
Mg.frag_MgO 0.00000000 0.00000000 0.00000000
Mg.frag_MgO 1.50260191 -1.50260191 -2.12400000
Mg.frag_MgO 0.00000000 0.00000000 -4.24800000
Mg.frag_MgO 3.00520382 0.00000000 0.00000000
Mg.frag_MgO 1.50260191 1.50260191 -2.12400000
Mg.frag_MgO 3.00520382 0.00000000 -4.24800000
O.frag_MgO 1.50260191 -1.50260191 0.00200000
O.frag_MgO 0.00000000 0.00000000 -2.12400000
O.frag_MgO 1.50260191 -1.50260191 -4.25000000
O.frag_MgO 1.50260191 1.50260191 0.00200000
O.frag_MgO 3.00520382 0.00000000 -2.12400000
O.frag_MgO 1.50260191 1.50260191 -4.25000000
O.frag_CO 0.00000000 0.00000000 3.73700000
C.frag_CO 0.00000000 0.00000000 2.61000000
End
Lattice
3.00520382 -3.00520382 0.00000000
3.00520382 3.00520382 0.00000000
End
End
Engine Band
Title PEDA
KSpace
Regular
NumberOfPoints 3 3
End
End
BeckeGrid
quality basic
End
XC
GGA PBE
End
fragment
filename MgO.results/band.rkf
AtomMapping
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
SubEnd
end
fragment
filename CO.results/band.rkf
AtomMapping
2 13
1 14
SubEnd
end
PEDA
Basis
Type TZP
Core small
End
EndEngine
eor
# In the output file the results can be found in the PEDA block after the Energy
# Analysis.