By means of the control file for the plaster sample
plaster.sav) the necessary elements will be explained here.
Please open BGMNwin and select
File→Open Control File,
browse to the PLASTER\plaster.sav file and open it:
For an extended explanation of a variable put the cursor of your BGMNwin window to that variable and press F1 or see a list of variables.
First, the instrumental function has to be provided:
VERZERR=urdneu11.geqThen the pattern data file is needed:
This file is in the APX-63 format, a simple text format from the SEIFERT-FPM diffractometers. Also, BGMN can process files with the extension 'rd' (Philips APD) and 'raw' (SIEMENS Diffrac-AT) and two variants of 'gsa' (GSAS) as well. If you want to use other formats, you have to convert it into one of the above.
If a secondary graphite monochromator was used, an appropriate polarisation factor is (26.6° is the 2Θ angle of the graphite crystal; without monochromator use 'POL=1', which is the default):
pi=2*acos(0) POL=sqr(cos(26.6*pi/180))The structure files are given in this way:
STRUC=quartz.str STRUC=calcite.str STRUC=gypsum.strAnd the formulae for the quantitative analysis are:
GOAL=quartz/(quartz+calcite+gypsum) GOAL=calcite/(quartz+calcite+gypsum) GOAL=gypsum/(quartz+calcite+gypsum)In this file (
plaster.lst) the results are written:
LIST=plaster.lstAn output file for the peak list (
plaster.par) is necessary if you want a peak list:
OUTPUT=plaster.parFor the easy inspection of diagrams a file (
plaster.dia) with pattern, calculated, difference and background data can be written:
DIAGRAMM=plaster.diaLast, the global parameters for the zero point (
EPS1) and sample displacement (
EPS2) are included:
PROTOKOLL=Yto get more information about the refinement progress.
If you made any changes to plaster.sav, please save it.
The calculation is started by the command
Browse to the
plaster.sav file and open it,
and after each iteration step a line with information about the iteration
number, the least squares sum and some other values is printed.
For further output see Result Output