To calculate the magnetic interaction vectors for each domain for
a given list of indices. The results are given on polarisation axes.
Description:
-
CALMSF reads a list of indices of magnetic reflections and
calculates their magnetic interaction vectors. The interaction vectors
corresponding to each of the possible antiferromagnetic domains are listed
separately. The results are given on polarisation axes: x parallel to the
scattering vector, z perpendicular to the scattering plane and y completing
the right-handed Cartesian set).
Input:
-
The crystal data file must contain all cards needed for magnetic
and nuclear 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 magnetic and non-magnetic scattering
factors
Q cards
defining the magnetic structure
optionally:
-
T cards
giving anisotropic temperature factors
and in addition:
-
D cards
giving the wavelength and crystal orientation
are required.
Output:
-
A listing file which reports the structural data read from the CDF and
gives a list of the reflections, their \$\theta\$ values, the domain
number, the real and imaaginary parts of the three components of the
magnetic interaction vector for this domain and finally
the square of the magnetic scattering amplitude.
Optionally an output file containing the same information as above can
also be written. FORMAT (3I5,F8.2,I5,6F10.4) if the magnetic
reflections have integer indices, (3F8.3,8.2,I5,6F10.4) if not.
Running the program:
-
On running the program the user is asked for the name of the crystal
data file and the name of the file containing the list of reflection
indices; also to choose whether to record the results to
file, and if the answer is yes to choose a file name.
Calls:
- ASK
CENTRE
CRMPRD
DEGREE
ERRMES
FCALC
FMCALC
INDFIX
INPUTN
LATABS
MAGCNC
MESS
NOPFIL
OPSYM
ORTHO
PREFIN
RDNUMS
SAYS
SETDC
SETFCM
UNIVEC
VECPRD
Common blocks used:
-
- /BRAGG/ to use STHL
- /DGEOM/ to use UM
- /IOUNIT/ to use LPT
- /SATELL/ to use IPROP KCENT
- /SYMMAG/ to use NDOM
- /SCRACH/ to use NAMFIL
*** CALQSF updated by PJB/JBF 2 Jun 92 ***
Classification:
Magnetic Structure Factors . . . . . . . Main Program
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE