To generate reflection indices and calculate the corresponding
stucture factors.
Description:
-
GETSFZ generates the indices of all independent reflections within
given limits of \sinth. The calculation may be carried out in layers
perpendicular to a given zone axis, in which case only reflections in
layers up to a given layer number are included. The structure factors
of all reflections which lie within the given limits are calculated.
Generated reflections are sorted in increasing order of \sinth. If
the calculation is being carried out in layers each layer is sorted
separately and printed in order of increasing layer number.
Input:
-
The crystal data file must contain all cards needed for structure
factor calculations vis:
-
S cards
giving the symmetry
A
C card
with the cell dimensions
A cards
defining the atoms, their positions and isotropic
temperature factors
F cards
giving the scattering factors
optionally:
-
T cards
giving anisotropic temperature factors
Output:
-
A listing file which reports the structural data read from the CDF and
gives a list of generated reflections, their \sinth\ values the real and
imaginary parts A and B of their structure factors, the modulus of the
structure factor \$|F_c|\$ and the multiplicity of the reflection.
Optionally an output file containing hkl, A,B, and \$|F_c|\$ in
format (3I5,3F10.4) can also be written.
Notes:
-
For non-centrosymmetric structures FRIE 1 should be given on an
I card
if Friedel pairs are not to be treated as independent.
The maximum number of reflections which can be generated is given by the
CCSL variable NSFS which has a default of 3000.
Running the program:
-
On running the program the user is asked for the name of the crystal
data file, then to choose whether the calculation should be done in
layers or just in increasing \sinth. Next the limits in \sinth\ are
required. Only the maximum is obligatory, the default minimum is zero.
If the calculation is to be done in layers the user will be asked to give
the zone-axis symbols and the number of the highest layer to include.
Finally the user can choose whether to record the results to file, and if
so will be asked to choose a file name.
Calls:
- ASK
CENTRE
ERRMES
FCALC
GETGEN
GMEQ
GMREV
INDFIX
ISPABS
JFIX
MESS
MULBOX
NOPFIL
PREFIN
RDINTG
RDNUMS
RDREAL
ROTSYM
SAYS
SCALPR
SETFC
SETGEN
SORTN
SYMUNI
TESTP
VCTMOD
Common blocks used:
-
- /IOUNIT/ to use LPT ITO
- /NSYM/ to use NOPC
- /SCRACH/ to use NAMFIL
- /SCRAT/ to use all members
*** GETSFZ updated by PJB 18-Nov-1997 ***
Classification:
Structure Factor Calculations . . . . . . . Main Program
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE