#! /bin/sh
# ====================================
# Phonons with default nuclear masses:
# ====================================
AMS_JOBNAME=defmasses $ADFBIN/ams << EOF
Task SinglePoint
Properties
Phonons True
End
NumericalPhonons
StepSize 0.01
SuperCell
4
End
Parallel nCoresPerGroup=1
End
System
Atoms
C -2.42906152 -0.3445528299 -0.1353492062
C -1.146891508 -1.134644249 0.1353492061
H -2.429062041 0.004468895147 -1.185797304
H -2.429062011 0.5753101439 0.4803683017
H -1.146891017 -2.054507222 -0.4803683019
H -1.146890987 -1.483665974 1.185797304
End
Lattice
2.564338467 0.0 0.0
End
End
Engine DFTB
ResourcesDir QUASINANO2015
Model DFTB0
KSpace
Type Symmetric
Symmetric KInteg=9
End
EndEngine
EOF
echo ""
echo "Begin TOC of result file"
$ADFBIN/dmpkf -n 1 defmasses.results/dftb.rkf --toc
echo "End TOC of result file"
# =========================================================
# Phonons with two deuterium atoms (via the AtomMasses key)
# =========================================================
AMS_JOBNAME=usermasses $ADFBIN/ams << EOF
Task SinglePoint
Properties
Phonons true
End
NumericalPhonons
StepSize 0.01
SuperCell
4
End
Parallel nCoresPerGroup=1
End
System
Atoms
C -2.42906152 -0.3445528299 -0.1353492062
C -1.146891508 -1.134644249 0.1353492061
H -2.429062041 0.004468895147 -1.185797304
H -2.429062011 0.5753101439 0.4803683017
H.d -1.146891017 -2.054507222 -0.4803683019
H.d -1.146890987 -1.483665974 1.185797304
End
AtomMasses
H.d 2.014
End
Lattice
2.564338467 0.0 0.0
End
End
Engine DFTB
ResourcesDir QUASINANO2015
Model DFTB0
KSpace
Type Symmetric
Symmetric KInteg=9
End
EndEngine
EOF
echo ""
echo "Begin TOC of result file"
$ADFBIN/dmpkf -n 1 usermasses.results/dftb.rkf --toc
echo "End TOC of result file"