#!/bin/sh

for map1 in no yes
do

for map2 in no yes
do

AMS_JOBNAME=test.map1=$map1.map2=$map2 $AMSBIN/ams << eor

Task NEB
System
    Atoms
        C -1.23079526  1.45426666 -0.60065817 
        C  1.25628125  1.47378921 -0.00438520 
        C -2.44885253 -2.15934252 -0.51047194 
        C -0.01262403 -2.15933012 -0.51045137 
        C -1.23076689 -0.05455308 -0.60068696 
        C  1.25630128 -0.07404160 -0.00441877 
        C -2.44887495 -0.74178904 -0.51048970 
        C -0.01264534 -0.74177652 -0.51049375 
        H  1.25629472 -0.34738650  1.07475852
        H  1.25630533  1.74708724  1.07481086
    End
    Lattice
        4.97414302 0.0 0.0
        0.0 4.30083513 0.0
    End
    MapAtomsToUnitCell $map1
End

System final
    Atoms
        C -1.24330284  1.42711444 -0.25240444 
        C  1.23494804  1.42739453 -0.25493930 
        C -2.48233069 -2.12769513 -0.25358631 
        C -0.00426996 -2.12770161 -0.25349945 
        C -1.24330266  0.00893844 -0.25240978 
        C  1.23494831  0.00864800 -0.25496555 
        C -2.48233386 -0.70957077 -0.25358531 
        C -0.00426696 -0.70956458 -0.25349840 
        H  1.27176634  0.72925445  2.26688554 
        H  1.28137254  0.73053214  3.01215519 
    End
    Lattice
        4.95651766 0.0		  0.0
        0.0        4.27331845 0.0
    End
    MapAtomsToUnitCell $map2
End

Properties
    NormalModes Yes
End

GeometryOptimization
    Convergence Gradients=3.0e-3
    HessianFree
        Step TrustRadius=0.5
    End
End

NEB
    ClimbingThreshold 0.01
    OptimizeLattice Yes
End

Engine DFTB
    Model DFTB3
    ResourcesDir DFTB.org/3ob-3-1
    DispersionCorrection D3-BJ
    KSpace Quality=Basic
EndEngine

eor
done
done