#!/bin/sh

"$ADFBIN/band" << eor
Title BeO

Comment
in the "ideal" most symmetric configuration: u=3/8, and c=sqrt(8/3)*a
End

DefaultsConvention 2014

NumericalQuality Basic

xc
  gga scf bp86
end

Define
  uuu=3/8
  aaa=5.10
  ccc=sqrt(8/3)*aaa
End

Coordinates Fractional

ATOMS 
 Be  0 0 0
 Be  1/3 1/3 1/2
 O   0 0 uuu
 O   1/3 1/3 uuu+1/2
END

Lattice
  aaa 0 0
  0.5*aaa 0.5*sqrt(3)*aaa 0
  0 0 ccc
End

BasisDefaults
  BasisType DZ
  Core large
end

end input
eor

mv RUNKF BeO.runkf

"$ADFBIN/band" << eor

Title BeO

Comment
 in the "ideal" most symmetric configuration: u=3/8, and c=sqrt(8/3)*a
End

Restart
  File BeO.runkf
  DensityPlot
End

Grid
   Type Coarse
End

DensityPlot
   rho(deformation/fit) ! FITDENSITY_deformation_scf
   rho(fit) ! FITDENSITY_total_scf
   rho(atoms) ! ATOMIC_density
   v(coulomb/atoms) ! ATOMIC_coulombPot
   v(coulomb) ! COULOMBPOTENTIAL_scf
   vxc[rho(fit)] ! XCPOTENTIAL_scf
End

DefaultsConvention 2014

NumericalQuality Basic

xc
  gga scf bp86
end

Define
  uuu=3/8
  aaa=5.10
  ccc=sqrt(8/3)*aaa
End

Coordinates Fractional

ATOMS 
 Be  0 0 0
 Be  1/3 1/3 1/2
 O   0 0 uuu
 O   1/3 1/3 uuu+1/2
END

Lattice
  aaa 0 0
  0.5*aaa 0.5*sqrt(3)*aaa 0
  0 0 ccc
End

BasisDefaults
  BasisType DZ
  Core large
end

end input
eor


NSCM=1
export NSCM
echo ""
echo "Begin TOC of tape41"

$ADFBIN/dmpkf -n 1 TAPE41 --toc

echo "End TOC of tape41"