Example: Linear Transit periodic¶

#! /bin/sh


AMS_JOBNAME=benzene_chain_fixlat $AMSBIN/ams << EOF

Task PESScan

System
    Atoms
        C -1.489965953299734 -1.196709452657141 0.0
        C 2.88853832859411 -1.196342899137159 0.0
        H -0.9793010528075118 -2.156600187713776 0.0
        H 3.399964258112557 -2.155323474266199 0.0
        H -3.399964258111068 2.15532347426531 0.0
        H 0.9793010528058212 2.156600187714014 0.0
        H -0.9793010528078538 2.156600187713226 0.0
        H 3.399964258114027 2.155323474265703 0.0
        H -3.399964258114545 -2.155323474265097 0.0
        H 0.9793010528059179 -2.156600187714516 0.0
        C -3.620245510890842 0.0 0.0
        C 0.7584629375509923 0.0 0.0
        C -0.758462937550813 0.0 0.0
        C 3.620245510892222 0.0 0.0
        C -2.888538328594733 -1.196342899137046 0.0
        C 1.48996595330026 -1.196709452655725 0.0
        C -2.888538328594084 1.196342899137163 0.0
        C 1.489965953301639 1.196709452655903 0.0
        C -1.489965953301249 1.196709452657369 0.0
        C 2.888538328594885 1.196342899137957 0.0
    End
    Lattice
        8.758301940824319 0.0 0.0
    End
End

PESScan
    ScanCoordinate
        nPoints 11
        Dihedral  1 13 12 16  0 90
        Dihedral 19 13 12 18  0 90
    End
End

GeometryOptimization
    OptimizeLattice No
    Convergence
        Energy 1.0e-6
        Gradients 1.0e-4
    End
End

Engine DFTB
    Model DFTB0
    ResourcesDir DFTB.org/mio-1-1
    KSpace Quality=GammaOnly
EndEngine

EOF



AMS_JOBNAME=benzene_chain_latopt $AMSBIN/ams << EOF

Task PESScan

System
    Atoms
        C -1.489965953299734 -1.196709452657141 0.0
        C 2.88853832859411 -1.196342899137159 0.0
        H -0.9793010528075118 -2.156600187713776 0.0
        H 3.399964258112557 -2.155323474266199 0.0
        H -3.399964258111068 2.15532347426531 0.0
        H 0.9793010528058212 2.156600187714014 0.0
        H -0.9793010528078538 2.156600187713226 0.0
        H 3.399964258114027 2.155323474265703 0.0
        H -3.399964258114545 -2.155323474265097 0.0
        H 0.9793010528059179 -2.156600187714516 0.0
        C -3.620245510890842 0.0 0.0
        C 0.7584629375509923 0.0 0.0
        C -0.758462937550813 0.0 0.0
        C 3.620245510892222 0.0 0.0
        C -2.888538328594733 -1.196342899137046 0.0
        C 1.48996595330026 -1.196709452655725 0.0
        C -2.888538328594084 1.196342899137163 0.0
        C 1.489965953301639 1.196709452655903 0.0
        C -1.489965953301249 1.196709452657369 0.0
        C 2.888538328594885 1.196342899137957 0.0
    End
    Lattice
        8.758301940824319 0.0 0.0
    End
End

PESScan
    ScanCoordinate
        nPoints 11
        Dihedral  1 13 12 16  0 90
        Dihedral 19 13 12 18  0 90
    End
End

GeometryOptimization
    OptimizeLattice Yes
    Convergence
        Energy 1.0e-6
        Gradients 1.0e-4
    End
End

Engine DFTB
    Model DFTB0
    ResourcesDir DFTB.org/mio-1-1
    KSpace Quality=GammaOnly
EndEngine

EOF