To calculate the magnetic structure factors for a given list of
indices.
Description:
-
CALMSF reads a list of indices of magnetic reflections and
calculates their magnetic structure factors.
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
Output:
-
A listing file which reports the structural data read from the CDF and
gives a list of the reflections, their \sinth\ values the real and
imaginary parts A and B of their structure factors and the real and
imaginary parts of the three components of the magnetic interaction
vector for the fundamental domain. These are followed by the squares of
the nuclear and magnetic scattering amplitudes, the total squared
scattering amplitude and the reflection multiplicity,
Optionally an output file containing hkl, A,B, and the the real
and imaginary parts of the three components of the magnetic interaction
vector for the fundamental domain can also be written. FORMAT (3I5,8F10.4)
if the magnetic reflections have integer indices, (3F8.3,8F10.4) 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
ERRMES
FCALC
FMCALC
INDFIX
INPUTN
LATABS
MAGABS
MAGCNC
MESS
NOPFIL
PREFIN
RDNUMS
SAYS
SETFCM
VCTMOD
Common blocks used:
-
- /BRAGG/ to use STHL
- /IOUNIT/ to use LPT
- /SATELL/ to use IPROP
- /SCRACH/ to use NAMFIL
*** CALMSF updated by PJB 4 Jun 92 ***
Classification:
Magnetic Structure Factors . . . . . . . Main Program
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE