#! /bin/sh
# This example shall illustrate the use of the Fragment keywords in combination
# with the PEDA and PEDANOCV keywords to perform the PEDANOCV calculation. For
# this example two fragment calculations are necessary to calculate the
# unperturbed eigensystems of the MgO slab and CO fragment. Here, the sampling
# of the reciprocal space is restricted to gamma point
# == Fragment calculations ==
# ------------------------------ MgO slab ------------------------
AMS_JOBNAME=MgO $AMSBIN/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 fragment
skip dos
KSpace
Regular
NumberOfPoints 1 1
End
End
BeckeGrid
quality basic
End
Relativity
Level Scalar
End
XC
GGA PBE
End
Basis
Type TZP
Core none
End
EndEngine
eor
#------------------------------ CO fragment ------------------------
AMS_JOBNAME=CO $AMSBIN/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 1 1
End
End
BeckeGrid
quality basic
End
Relativity
Level Scalar
End
XC
GGA PBE
End
Basis
Type TZP
Core none
End
EndEngine
eor
# == PEDANOCV calculation ==
# The two result files, MgO.kf and CO.kf, can now be used to perform the
# PEDANOCV. 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 - in this case the gamma
# point for all calculations.
#------------------------------ PEDANOCV calculation ------------------------
AMS_JOBNAME=decomp $AMSBIN/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
C.frag_CO 0.00000000 0.00000000 2.61000000
O.frag_CO 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 Mg+CO
KSpace
Regular
NumberOfPoints 1 1
End
End
BeckeGrid
quality basic
End
Relativity
Level Scalar
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
End
end
fragment
filename CO.results/band.rkf
AtomMapping
1 13
2 14
End
end
PEDA
PEDANOCV
Enabled True
EigvalThresh 0.001
End
Basis
Type TZP
Core none
End
EndEngine
eor
# In the output file the results can be found in the PEDANOCV block after the
# Energy Analysis and PEDA block.
# The NOCV orbitals and NOCV deformation densities can be visualized using
# AMSview or by a restart calculation. In the latter case, one adds the Restart
# block key with the options File decomp.kf and the NOCVdRhoPlot and
# NOCVOrbitalPlot keys. These will trigger the calculation of the plot
# properties. To specify which NOCV deformation densities and NOCV orbitals are
# plotted, one adds the NOCVdRhoPlot and NOCVOrbitalPlot block key. In both
# blocks the line 1 Band 1 5 means, that for k-point 1 the densities/orbitals 1
# to 5 are calculated.
export NSCM=1
$AMSBIN/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
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 Restart Calculation
Restart
File decomp.results/band.rkf
NOCVdRhoPlot
End
NOCVdRhoPlot
1 Band 1
End
Grid
Type coarse
End
KSpace
Regular
NumberOfPoints 1 1
End
End
BeckeGrid
quality basic
End
Relativity
Level Scalar
End
XC
GGA PBE
End
Basis
Type TZP
Core none
End
debug BlockPropertyModule
EndEngine
eor
echo ""
echo "Begin TOC of tape41"
export NSCM=1
$AMSBIN/pkf -n 1 ams.results/FILE_BLOCKPROPERTIES
echo "End TOC of tape41"
# The important output of this calculation is the TAPE41 file. Renaming it to
# foobar.t41 will allow AMSview to read and interpret the data stored on this
# file.