Least squares refinement from magnetic structure factor data
(paramagnetic version)
Description:
-
Main program for least squares refinement, of magnetic structure factor data
from (possibly) mixed nuclear and magnetic reflections
Paramagnetic structure factors with anisotropic susceptibility
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 (Q STYP PARA)
optionally:
-
T cards
giving anisotropic temperature factors
Additionally:
-
L cards
indicating which parameters should be refined
REFI = 3 paramagnetic intensities
REFI = 5 flipping ratios
REFI = 7 asymmetries
REFI =11 magnetised powder intensities
are useful (see the CCSL users' manual)
I cards
which may have the words words NCYC, CYCL1, PRIN,
- MCOR and CONV
NCYC the number of least squares cycles (default 3)
CYC1 the number to be assigned to the first cycle (default 1)
PRIN frequency at which output lists are printed
- PRIN = 0 no printing
PRIN = 1 first cycle
PRIN = 2 last cycle
PRIN = 3 first and last cycles
PRIN = 4 every cycle
MCOR controls the correlations printed at the end of the job
- (default +70)
MCOR = 0 whole correlation matrix printed
MCOR = -ve no printing
MCOR = +ve correlations above MCOR printed
CONV convergence criterion; LSQ cycling is terminated if the
- maximum shift/esd < CONV (default 0.01)
The data file which should be a list of hkl and structure factors or
flipping ratios in the format indicated by the
L MODE and REFI cards
.
Output:
-
The usual listing file reporting the data which have been read. This file
also contains the output listings requested by the
I PRIN card
as well as
the R-factors and chisqrd at the end of each least squares cycle.
A new crystal data file corresponding to the structure at the end of the
least squares refinement.
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 structure factor data.
The value of \$\chi^2\$ at the end of each cycle is reported on the
terminal.
Just before the last cycle the user is asked for a name for the new crystal
data file.
Calls:
- APSHSF
CALCFR
CALCMG
CALPOW
CENTRE
CHITRN
DFLTCH
ERRMES
GMEQ
INDFIX
LFCALC
LSETSF
MATCOR
MATINV
MATSET
MATSHF
MATTOT
MUCALC
NWINSF
PARRUN
PARSSF
PREFIN
PRNCYC
RELATE
RFACS
SETABS
SETFCM
STLSSF
TCHALC
VARMAK
VARSSF
WGHTSF
Common blocks used:
-
- /DERBAS/ to use LVARB
- /DSOURC/ to use NUMSRC JSRC MSRC NOBSRC SRCPAR
- /EXTN/ to use IEXTYP CEXT PATHS
- /FCAL/ to use FCMOD
- /IOUNIT/ to use LPT ITO
- /MAGCHI/ to use FIELD
- /MCAL/ to use FMCMOD
- /NEWOLD/ to use AMAXSH
- /OBSCAL/ to use OBS GCALC YCALC DIFF SUMWD WT
- /POLDA/ to use POLUP POLDW POLND
- /POSNS/ to use NATOM
- /PRBLEM/ to use NFAM LF1SP
- /REFINE/ to use IREF NCYC NCYC1 LASTCY ICYC MAG CONV
- /SCLDAT/ to use ISCALE SCALE
- /SFDATA/ to use all members
- /SFHEDC/ to use all members
- /SFHEDP/ to use all members
*** CHILSQ updated to allow structure factor refinement C4.11 Oct 2008 ***
Classification:
General Least Squares Refinement . . . . . . . Main Program
Calls:
- DFLTCH
Called by:
- CHILSQ
DFLTCH
Common blocks used:
-
- /MAGDAT/ to use MAGAT
P. Jane Brown
Institut Laue Langevin,
Grenoble, FRANCE