#! /bin/sh


$ADFBIN/adf -n1 << eor
Title Tl scalar restricted
Atoms
 Tl 0 0 0
End
XC
 GGA Becke Perdew
End
Relativistic Scalar ZORA
Basis
 Tl ZORA/TZ2P/Tl.4f
End
BeckeGrid
 quality good
End
End input
eor
mv TAPE21 Tl.t21

$ADFBIN/adf  << eor
Title Tl spinorbit restricted
Atoms
 Tl 0 0 0
End
Relativistic  Spinorbit ZORA
XC
 gradients becke perdew
end
EPRINT
 SFO eig
END
Fragments
 Tl Tl.t21
End
BeckeGrid
 quality good
End
End input
eor

rm TAPE21 logfile

$ADFBIN/adf  << eor
Title Tl spinorbit collinear z-axis
Atoms
 Tl 0 0 0
End
Relativistic  Spinorbit ZORA
XC
 gradients becke perdew
end
symmetry nosym
unrestricted
collinear
EPRINT
 SFO eig
END
Fragments
 Tl Tl.t21
End
BeckeGrid
 quality good
End
End input
eor

rm TAPE21 logfile

$ADFBIN/adf  << eor
Title Tl spinorbit noncollinear
Atoms
 Tl 0 0 0
End
Relativistic  Spinorbit ZORA
XC
 gradients becke perdew
end
symmetry nosym
unrestricted
noncollinear
EPRINT
 SFO eig
END
Fragments
 Tl Tl.t21
End
BeckeGrid
 quality good
End
End input
eor

rm TAPE21 logfile

$ADFBIN/adf  << eor
Title Tl spinorbit noncollinear
Atoms
 Tl 0 0 0
End
Relativistic  Spinorbit ZORA
XC
 gradients becke perdew
end
symmetry nosym
unrestricted
noncollinear
SOUEXACT
EPRINT
 SFO eig
END
Fragments
 Tl Tl.t21
End
BeckeGrid
 quality good
End
End input
eor

rm TAPE21 logfile