#!/bin/sh
AMS_JOBNAME=graphene $AMSBIN/ams << EOF
Task GeometryOptimization
GeometryOptimization
! CoordinateType Cartesian
OptimizeLattice True
Convergence Gradients=1.0e-5
Method Quasi-Newton
End
Properties
Phonons True
End
NumericalPhonons
SuperCell
2 0
0 2
End
End
System
Atoms
C 0.000000000 -0.000000000 0.00000
C 0.000000000 -1.420281662 0.00000
End
Lattice
1.230000000 -2.130422493 0.000000000
1.230000000 2.130422493 0.000000000
End
End
Engine DFTB
ResourcesDir Dresden
Model DFTB0
KSpace
Type Symmetric
Symmetric KInteg=9
End
Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid ...
EndEngine
EOF
echo ""
echo "Begin TOC of result file"
$AMSBIN/dmpkf -n 1 graphene.results/dftb.rkf --toc
echo "End TOC of result file"