示例:旋转轨道不受限制的非共线:TL

Download Tl_noncollinear.run

#! /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
碎片
 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
碎片
 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
碎片
 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
碎片
 Tl Tl.t21
End
BeckeGrid
 quality good
End
eor

rm TAPE21 logfile