Example: Effective Mass (electron mobility)
*******************************************

"Download EffectiveMass.run"

   #! /bin/sh

   # An effective mass calculation is about the curvature of band at the top of the
   # valence band and the bottom of the conduction band. This is obtained by
   # numerical differentiation.

   # It can be done for systems with 1D, 2D, or 3D translational symmetry.

   # The easiest way to use this feature is to specify an empty EffectiveMass key
   # block (so leave out the NumAbove, NumBelow, and UniqueKPoints).

   # == Example 1D ==

   echo "example 1D"

   AMS_JOBNAME=EffectiveMass1D $AMSBIN/ams <<eor

   Task SinglePoint 

   System
     Atoms
        Al 0.0 0.0 0.0
     END
     Lattice
        2.12440502 0.0 0.0
     End
   End

   Engine Band
     TITLE 1D Al Chain

     EffectiveMass
       Enabled True
       KPointCoord -0.783
       StepSize 0.001
       NumAbove 4
       NumBelow 2
     End

     Basis
        Type DZ
        Core Large
     End
   EndEngine
   eor


   # == Example 2D ==

   echo "example 2D"

   AMS_JOBNAME=EffectiveMass2D $AMSBIN/ams <<eor

   Task SinglePoint 

   System
     Atoms 
        Mo     -1.626960686     0.313108730     0.000000000
        S       0.000000000     1.252434919     1.547040825
        S       0.000000000     1.252434919    -1.547040825
     End

     Lattice
        1.626960686    -2.817978569     0.000000000
        1.626960686     2.817978569     0.000000000
     End
   End

   Engine Band
     TITLE MoS2Slab

     EffectiveMass
       Enabled True
     End

     Basis
        Type DZ
        Core Large
     End
   EndEngine

   eor

   # == Example 3D ==

   echo "example 3D"

   AMS_JOBNAME=EffectiveMass3D $AMSBIN/ams <<eor

   Task SinglePoint 
   System
     Atoms
        Zn  1.625 0.9381941876 0.0
        Zn  1.625 -0.9381941878 2.615
        O   1.625 0.9381941876 1.96125
        O   1.625 -0.9381941878 4.57625
     END
     Lattice
        1.625 -2.814582562 0.000000
        1.625 2.814582562 0.000000
        0.000000 0.000000 5.23
     End
   End

   Engine Band
     TITLE ZnO

     NumericalQuality Basic

     KSpace
       Quality Normal
     End
     tails bas=1e-8

     EffectiveMass
       Enabled True
       NumAbove 1
       NumBelow 1
     End

     Basis
        Type DZ
        Core Large
     End
   EndEngine

   eor
