Example: Spin-Orbit SFO analysis: TlH¶
#! /bin/sh
# Application of the Spin-Orbit relativistic option (using double-group
# symmetry) to TlH with a detailed analysis of the spinors in terms of SFOs
# (Symmetrized Fragment Orbitals).
# In order to get the population analysis, one should have one scalar
# relativistic fragment, which is the whole molecule. The SFOs in this case are
# the scalar relativistic orbitals, which are already orthonormal, because one
# has only one fragment which is the whole molecule.
$ADFBIN/adf <<eor
title TlH, scalar relativistic zora
BeckeGrid
quality good
End
EPRINT
SFO eig ovl
END
relativistic scalar zora
ATOMS
Tl 0.0 0.0 0.0
H 0.0 0.0 1.870
end
Basis
Type TZ2P
Core None
end
xc
GGA BP86
end
PRINT SFO
eor
mv TAPE21 TlH.t21
# In order to get the population analysis, one should have one scalar
# relativistic fragment, which is the whole molecule, which is TlH in this case.
$ADFBIN/adf <<eor
title TlH from fragment TlH, with SpinOrbit coupling
BeckeGrid
quality good
End
EPRINT
SFO eig ovl
END
relativistic spinorbit zora
ATOMS
Tl 0.0 0.0 0.0 f=TlH
H 0.0 0.0 1.870 f=TlH
end
fragments
TlH TlH.t21
end
xc
GGA BP86
end
PRINT SFO
eor
mv TAPE21 TlH_spinorbit.t21
# The output gives something like:
# ================================================================================
#
# =======================
# Double group symmetry : * J1/2 *
# =======================
# === J1/2:1 ===
# Spinors expanded in SFOs
# Spinor: 21 22 23 24
# occup: 1.00 1.00 1.00 0.00
# ------ ---- ---- ---- ----
# SFO SIGMA
# 13.alpha: 0.7614+0.0000i 0.0096+0.0000i 0.0052+0.0000i -0.0006+0.0000i
# 14.alpha: 0.0154+0.0000i -0.9996+0.0000i 0.0208+0.0000i -0.0077+0.0000i
# 15.alpha: -0.0146+0.0000i 0.0185+0.0000i 0.9849+0.0000i 0.1625+0.0000i
# SFO PI:x
# 8.beta : 0.4578+0.0000i 0.0091+0.0000i 0.0112+0.0000i 0.0030+0.0000i
# 9.beta : 0.0005+0.0000i -0.0074+0.0000i -0.1119+0.0000i 0.6910+0.0000i
# SFO PI:y
# 8.beta : 0.0000+0.4578i 0.0000+0.0091i 0.0000+0.0112i 0.0000+0.0030i
# 9.beta : 0.0000+0.0005i 0.0000-0.0074i 0.0000-0.1119i 0.0000+0.6910i
#
# ================================================================================
# Left out are a lot of small numbers. The meaning is that a spinor of J_z=1/2
# symmetry can have SIGMA and PI character, for example, the 21st spinor with
# occupation number 1.0, is approximately (21 J_z=1/2) = 0.76 (13 SIGMA alpha) +
# 0.46 (8 PI:x beta) + i 0.46 (8 PI:y beta)
# Next in the SFO contributions per spinor the real and imaginary spin alpha
# part and real and imaginary spin beta part are all summed together to give a
# percentage of a certain SFO. are summed. For example the 21st spinor has
# almost 60% (13 SIGMA) character.
# ======================================
#
# SFO contributions (%) per spinor
# Spinor: 21 22 23 24
# occup: 1.00 1.00 1.00 0.00
# ------ ---- ---- ---- ----
# SFO SIGMA
# 13: 57.97 0.01 0.00 0.00
# 14: 0.02 99.92 0.04 0.01
# 15: 0.02 0.03 97.01 2.64
# SFO PI:x
# 8: 20.96 0.01 0.01 0.00
# 9: 0.00 0.01 1.25 47.75
# SFO PI:y
# 8: 20.96 0.01 0.01 0.00
# 9: 0.00 0.01 1.25 47.75
#
# ======================================