#! /bin/sh
# Application of the Spin-Orbit relativistic option (using double-group
# symmetry, in this case NOSYM) to Tl using the collinear and non-collinear
# approximation for unrestricted Spin-Orbit calculations
# Note: For the collinear and the non-collinear approximation one should use
# symmetry NOSYM and use the key UNRESTRICTED.
# == Title Tl scalar restricted ==
$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
eor
mv TAPE21 Tl.t21
# == Tl spinorbit restricted ==
$ADFBIN/adf <<eor
Title Tl spinorbit restricted
Atoms
Tl 0 0 0
End
Relativistic Spinorbit ZORA
XC
GGA becke perdew
end
EPRINT
SFO eig
END
Fragments
Tl Tl.t21
End
BeckeGrid
quality good
End
eor
rm TAPE21 logfile
# == Tl spinorbit collinear z-axis ==
$ADFBIN/adf <<eor
Title Tl spinorbit collinear z-axis
Atoms
Tl 0 0 0
End
Relativistic Spinorbit ZORA
XC
GGA becke perdew
end
symmetry nosym
unrestricted
collinear
EPRINT
SFO eig
END
Fragments
Tl Tl.t21
End
BeckeGrid
quality good
End
eor
rm TAPE21 logfile
# == Tl spinorbit noncollinear ==
$ADFBIN/adf <<eor
Title Tl spinorbit noncollinear
Atoms
Tl 0 0 0
End
Relativistic Spinorbit ZORA
XC
GGA becke perdew
end
symmetry nosym
unrestricted
noncollinear
EPRINT
SFO eig
END
Fragments
Tl Tl.t21
End
BeckeGrid
quality good
End
eor
rm TAPE21 logfile
# == Tl spinorbit noncollinear ==
$ADFBIN/adf <<eor
Title Tl spinorbit noncollinear
Atoms
Tl 0 0 0
End
Relativistic Spinorbit ZORA
XC
GGA becke perdew
end
symmetry nosym
unrestricted
noncollinear
SOUEXACT
EPRINT
SFO eig
END
Fragments
Tl Tl.t21
End
BeckeGrid
quality good
End
eor
rm TAPE21 logfile