# A phonon calculation should be performed at the equilibrium geometry.
# In the first calculation we optimize the geometry, including the lattice
# vectors. We also set the criteria a bit more strict.
echo "Geometry optimization"
AMS_JOBNAME=GO $ADFBIN/ams <<eor
C 0.0 0.0 0.0
C 1.23 0.7101408312 0.0
2.46 0.000000 0
1.23 2.130422493 0
Title Graphene geometry optimization
! For Graphene we need to use a symmetric grid
# In the second calculation we use the pre-optimized geometry. (See details of
# the Restart key block) Then we define a supercell and perform a phonon run by
# using Task and Phonons keys. Note that KSpace can be chosen
# a bit lower, since we now have a bigger unit cell.
echo "Phonon calculation"
AMS_JOBNAME=Phonons $ADFBIN/ams <<eor
Title Graphene phonon calc
echo "Begin TOC"
$ADFBIN/dmpkf -n 1 Phonons.results/band.rkf --toc
echo "End TOC"