The original file looks like:
10 1 0 00 4 4 1 1 SHELL00000000 SPIN00000000 INTER8
0 80998080 8065.47800 0000000
1 2 1 12 1 10 00 9 00000000 0 8065.4790 .00 1
P 6 D 8
P 5 D 9
Ni2+ 2P06 3D08 4 .0000 12.2341 7.5981 .0832 .0000HR99999999
Ni2+ 2P05 3D09 6 860.1660 11.5072 .1022 7.7213 5.7874HR99999999
3.2914
Ni2+ 2P06 3D08 NI2+ 2P05 3D09 -.18503( 2P//R1// 3D) 1.000HR 36-100
-99999999.
-1
smaller than 0: end of file
NLEVELS and ELEVELS: Suppression of spectrum line printout in ni2.rcg_out.
All U(k) are calculated for k=IUMIN,IUMAX,2, with the additional
limitation that the maximum value of k is equal to 2 times the maximum
orbital angular momentum.
The crystal field is represented by adding electric
multipole terms to the spherical Hamiltonian. Such terms must have even k
values and two 4's specify that only multipole elements with J=4
should be calculated. For lower symmetries IUMIN should be
changed to 2, and for rare earths IUMAX should be changed to 6.
If blank the value used for n is the difference between the values of
SUM[l(i)w(i)] for two configurations.
Electric dipole transitions are given with IRNQ = IRXQ = 1.
For example SHELL03000000 requests that crystal field matrix
elements be calculated for the second shell of both the initial and final
configurations.
For example SPIN10000000 requests that spin matrix
elements be calculated for the first shell of the initial
state configuration.
Note that SPIN relates to a spin-only exchange field and not to a magnetic
field with its included orbital part.
Thus, shells
higher than n are effectively considered to be non-correlated
'continuum' or 'ligand' shells.
The parameter UENRGY is positioned in line 3 at places 51-60 (F10.5) and
determines the energy units of all input.
Often used numbers are:
Position 11 gives NSCONF (1,1), the number of subshells for
parity 1, i.e. the initial state configurations.
In case of ni2.rcg it is 2 because one is working with two unfilled
subshells, 2p and 3d, unfilled in either the initial or the final state.
Position 12,13 gives NSCONF (2,1), the number of configurations of
parity 1. (there is one, the initial state configuration).
Position 14,15 gives NSCONF (3,1), the number of successive
configurations for which interactions will be included.
Normally NSCONF(3,1) will be equal to NSCONF(2,1).
Position 16 gives NSCONF (1,2), the number of subshells for
parity 2, i.e. the final state configurations.
In case of ni2.rcg it is 2 because one is working with two unfilled
subshells, 2p and 3d, unfilled in either the initial or the final state.
Position 17,18 gives NSCONF (2,2), the number of configurations of
parity 2. (there is one, the initial state configuration).
Position 19,20 gives NSCONF (3,2), the number of successive
configurations (of parity 2) for which interactions will be included.
Values larger than zero imply the inclusion of the effective operator
parameters, as described in Cowan, section 16-7.
KCPLD(9) at position 39 has a default value of 9, which implies that
all eigenvalue and Aa prints are turned off.
All values larger than 7 delete all eigenvector and purity prints;
all values larger than 6 delete all energy matrix prints.
Position 50 gives the IQUAD parameter (default = 0).
If IQUAD is respectively 1,2 or 3, the electric quadrupole transitions
are calculated for the first parity (=initial state),
the second parity or both.
(Note that the corresponding value of IQUAD must be used in column 50
of the rcn2.inp file in the program RCN2 in order to calculate the
required radial integrals).
1 prints spectrum lines sorted by levels of first parity
2 prints spectrum lines sorted by levels of second parity
9 no print
There are restrictions on the array sizes for each shell in RCG9. This
is important for rare earth calculations, since configurations between f3
and f11 will only fit in the array for the first shell. So for the
M45 edge of a rare earth where the configuration lines in the
inputfile would typically be D10 F 7 and D 9 F 8, you must change
the order to F 7 D10 and F 8 D 9.
Consequently, one must also alter the
order of the spin-orbit parameters in the parameter list,
to be consistent with the new
shell order.
Position 19,20 (I2) give the number of parameters for that configuration.
The input parameters as calculated by RCN.
All parameters are given with 3 decimals. The fourth decimal is not part
of the number but indicates the type of parameter, where
0 = average energy:
.000 gives the average initial state energy and 860.166 the
average final state energy
1 = F(dd) Slater integral:
The Slater integrals F2(dd) and F4(dd) are repectively
12.234 and 7.598. Note that the final state has only one 3d hole,
hence no dd-interactions.
2 = spin-orbit coupling: 0.083 is the initial state 3d spin-orbit coupling.
It is increased to 0.102 in the final state. The 2p spin-orbit coupling
is 11.507. The sequence of spin-orbit parameters is given by the sequence of the
unfilled shells.
3 = F(pd) Slater integral: The Slater integral F2(pd) equals 7.721.
4 = G(pd) Slater integral:
The Slater integrals G1(pd) and G3(pd) are repectively
5.787 and 3.291.
5 = Auger matrix element: (not present for x-ray absorption)
00000: rescaling input-data
00001: calculation is to be done in LS or SL representation
00002: calculation is to be done in JJ representation
00010: BUTLER (crystal-field) input-data.
NLEVELS and ELEVELS
10 1 0 00 4 4 1 1 SHELL00000000 SPIN00000000 INTER8
00001
00000
IBUTLER
10 1 0 00 4 4 1 1 SHELL00000000 SPIN00000000 INTER8
00000
IBUTLER: If non-zero the reduced matrix elements are written to unit IBUTLER.
IUMIN and IUMAX
10 1 0 00 4 4 1 1 SHELL00000000 SPIN00000000 INTER8
00004
00004
IUMIN and IUMAX define the reduced multipole matrix elements of U(k) to be
calculated.IRNQ and IRXQ
10 1 0 00 4 4 1 1 SHELL00000000 SPIN00000000 INTER8
00001
00001
IRNQ and IRXQ: If IRXQ not blank, n-pole transition matrix elements between
two configurations are computed for n=IRNQ,IRXQ,2.SHELLxxxxxxxx
SHELL designates, for each of the 8 subshells, if the reduced multipole matrix elements of U(k)
must be calculated for the initial states (1), the final state (2), both states
(3) or none (0).SPINxxxxxxxx
SPIN designates, for each of the 8 subshells,
if the reduced multipole matrix elements of the spin S
must be calculated for the initial states (1),
the final state (2), both states
(3) or none (0).INTERn
INTERn determines that only for the first n shells the Slater integrals
and spin-orbit parameters will be included in the calculation.
Scaling Parameters
The scaling parameters 80998080 are fixed format and need be given at the
positions 31 to 38.
A scaling parameter of, for example, 80 implies that the original parameter
is scaled with 80/100. Except with a scaling parameter of 99 in which case the
original parameters are used.ENERGY UNITS
The parameter UENERGY is positioned in line 2 at places 51-60 (F10.5) and
determines the energy units of all output. NSCONF
The NSCONF parameters are given at positions 11 to 20.
IABG
The default value of the IABG parameter is zero.
KCPLD
The seven KCPLD(j) parameters at positions 31 to 37
give printing instructions concerning
the representation number j, for j from 1 to 7.
IMAG and IQUAD
Position 49 gives the IMAG parameter (default = blank).
If IMAG is respectively 1,2 or 3, the magnetic dipole transitions
are calculated for the first parity (=initial state),
the second parity or both.
ISPECC
The parameter ISPECC at position 72 defines the way of printing.
Input configurations
Two lines giving the initial state and final state configurations.
Each line can contain up to eight shells.
Each shell is given with respectively its orbital quantum number
(A1), a two-digit integer (I2) for its occupation, followed by
two spaces (2X).
AIIXXAIIXX
P 6 D 8
= the initial state with 8 d-electrons
P 5 D 9
= the final state with 5 p-electrons and 9 d-electrons.
Input parameters: Slater integrals, etc.
Position 1 to 18 are comment fields used to describe the configuration.