Examples

Single-point calculation

Input File (run from command-line or the AMSinput GUI)

#!/bin/sh
# Note: This example does not run real VASP!
# You should modify the VASPExec and POTCARLibrary input options to match your own VASP installation.
# See the documentation for details.

export SCM_DISABLE_MPI=1
"$AMSBIN/ams" --delete-old-results << eor
Properties
    Gradients Yes
End
Task SinglePoint
System
    Atoms
        C 0.6787790803643465 0.8365197504118368 0.0 
        C 1.847100647890745 1.8397814753014 0.00951978068437774 
        O 3.216480285833305 2.130981793310596 0.01085468878836756 
        H 3.528599033765241 2.197541865998412 0.916256060508774 
        H 1.571760582973803 2.388802194971835 0.8978688663619013 
        H 1.569315848115993 2.408382909292126 -0.8656533532027356 
        H 0.9801664909664976 -0.0621384094189904 -0.5176670170099716 
        H -0.1688365955748218 1.275781893325038 -0.5049717177283198 
        H 0.4056649476958378 0.5923296226017174 1.015962524907689 
    End
    Lattice
        6.0 0.0 0.0
        0.0 6.0 0.0
        0.0 0.0 6.0
    End
    BondOrders
         2 1 1.0
         3 2 1.0
         4 3 1.0
         5 2 1.0
         6 2 1.0
         7 1 1.0
         8 1 1.0
         9 1 1.0
    End
End

Engine VASP
    EnergyCutoff 500
    VASPExec sh $AMSBIN/amspython $AMSHOME/scripting/scm/external_engines/backends/_vasp/fakevasp.py 6.4.0
    POTCARLibrary $AMSHOME/atomicdata/VASP/test_potcars
    KPOINTSOrigin Gamma-centered
    nk1 5
    nk2 6
    nk3 7
EndEngine
eor

Lattice Optimization of Silicon

Input File (run from command-line or the AMSinput GUI)

#!/bin/sh
# Note: This example does not run real VASP!
# You should modify the VASPExec and POTCARLibrary input options to match your own VASP installation.
# See the documentation for details.

export SCM_DISABLE_MPI=1
"$AMSBIN/ams" --delete-old-results << eor

Task GeometryOptimization

GeometryOptimization
    Method Quasi-Newton
    CoordinateType Delocalized
    OptimizeLattice Yes
End

System
    Atoms
	    Si -0.67875 -0.67875 -0.67875 
        Si 0.67875 0.67875 0.67875 
    End
    Lattice
	    0.0 3.0 3.0
        3.0 0.0 3.0
        3.0 3.0 0.0
    End
End

Engine VASP
    VASPExec sh $AMSBIN/amspython $AMSHOME/scripting/scm/external_engines/backends/_vasp/fakevasp.py 6.4.0
    POTCARLibrary $AMSHOME/atomicdata/VASP/test_potcars
    Smearing 0.1
    XC PBE
    nk1 10
    nk2 10
    nk3 10
EndEngine
eor

Phonon Dispersions of Diamond

Input File (run from command-line or the AMSinput GUI)

#!/bin/sh
# Note: This example does not run real VASP!
# You should modify the VASPExec and POTCARLibrary input options to match your own VASP installation.
# See the documentation for details.

export SCM_DISABLE_MPI=1
"$AMSBIN/ams" --delete-old-results << EOF

Task SinglePoint

System
    Atoms
        C    -0.44625000    -0.44625000    -0.44625000
        C     0.44625000     0.44625000     0.44625000
    End
    Lattice
         0.00000000     1.78500000     1.78500000
         1.78500000     0.00000000     1.78500000
         1.78500000     1.78500000     0.00000000
    End
End

Properties
    Phonons Yes
End

Phonons
    Method Numerical
End

NumericalPhonons
    SuperCell
        2 0 0
        0 2 0
        0 0 2
    End
    AutomaticBZPath Yes
End

Engine VASP
    VASPExec sh $AMSBIN/amspython $AMSHOME/scripting/scm/external_engines/backends/_vasp/fakevasp.py 6.4.0
    POTCARLibrary $AMSHOME/atomicdata/VASP/test_potcars
    Smearing 0.1
    XC PBE
    nk1 3
    nk2 3
    nk3 3
EndEngine

EOF