#! /bin/sh
# Calculate bulk Al with different k-space integration qualities.
# Regular grid (new default)
for q in GammaOnly Basic Normal Good VeryGood Excellent ; do
AMS_JOBNAME=quality_$q $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
Al 0.0 0.0 0.0
End
Lattice
0.0 2.025 2.025
2.025 0.0 2.025
2.025 2.025 0.0
End
End
Engine DFTB
Model DFTB0
ResourcesDir QUASINANO2013.1
KSpace Quality=$q
EndEngine
EOF
done
# Super accurate regular grid
AMS_JOBNAME=reg_31 $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
Al 0.0 0.0 0.0
End
Lattice
0.0 2.025 2.025
2.025 0.0 2.025
2.025 2.025 0.0
End
End
Engine DFTB
Model DFTB0
ResourcesDir QUASINANO2013.1
KSpace
Type Regular
Regular
NumberOfPoints 31 31 31
End
End
EndEngine
EOF
# Symmetric grid (old default in AMS<=2018)
for i in 1 3 5 7 9 11 13 15 ; do
AMS_JOBNAME=sym_$i $AMSBIN/ams << EOF
Task SinglePoint
System
Atoms
Al 0.0 0.0 0.0
End
Lattice
0.0 2.025 2.025
2.025 0.0 2.025
2.025 2.025 0.0
End
End
Engine DFTB
Model DFTB0
ResourcesDir QUASINANO2013.1
KSpace
Type Symmetric
Symmetric KInteg=$i
End
EndEngine
EOF
done