#!/bin/sh
AMS_JOBNAME=graphene $ADFBIN/ams << EOF
Task GeometryOptimization
GeometryOptimization
OptimizeLattice True
Convergence Gradients=1.0e-5
End
NumericalDifferentiation
Parallel nGroups=2
End
Properties
Phonons True
End
NumericalPhonons
SuperCell
2 0
0 2
End
Parallel nGroups=4
End
System
Atoms
C 0.0 0.0 0.0
C 0.5 0.28867513459481 0.0
End
Lattice
1.0 0.0 0.0
0.5 0.86602540378443 0.0
End
End
Engine DFTB
ResourcesDir Dresden
Model DFTB0
KSpace
Type Symmetric
Symmetric KInteg=9
End
EndEngine
EOF
echo ""
echo "Begin TOC of result file"
$ADFBIN/dmpkf -n 1 graphene.results/dftb.rkf --toc
echo "End TOC of result file"