#! /bin/sh

echo "example 1D"

"$ADFBIN/band" <<eor
TITLE 1D Al Chain

EffectiveMass
  StepSize 0.001
  NumAbove 4
  NumBelow 2
End

UNITS
    length Angstrom
END

ATOMS 
   Al   0.0 0.0 0.0
END

Lattice
   2.12440502 -0.000000 0.0
End

BasisDefaults
   BasisType DZ
   Core Large
End

end input
eor

rm -f RUNKF

echo "example 2D"

"$ADFBIN/band" <<eor
TITLE MoS2Slab

relativistic zora

EffectiveMass
End

UNITS
    length Angstrom
END

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

BasisDefaults
   BasisType DZ
   Core Large
End

end input
eor

rm -f RUNKF


echo "example 3D"

"$ADFBIN/band" <<eor
TITLE ZnO

NumericalQuality Basic

KSpace
  Quality Normal
End

tails bas=1e-8

EffectiveMass
  NumAbove 1
  NumBelow 1
End

UNITS
    length Angstrom
END

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

BasisDefaults
   BasisType DZ
   Core Large
End

end input
eor