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

   [image]


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

   [image]
