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*.lst
) and a peak list (file extension
*.par
).
Lets have a look at the result list of the plaster example
(plaster.lst
).
The file starts with some information about the calculation, R values etc.:
Fit to file(s) kldomei5.val 1401 measuring values, 201 peaks, 57 parameters Start: Tue Dec 9 22:01:04 1997; End: Tue Dec 9 22:03:04 1997 Memory used: 1346277 Bytes Rp=12.16% Rpb=17.05% R=14.03% Rwp=15.42% Rexp=9.71% Durbin-Watson d=1.07 1-rho=2.58%Then all global parameters and the results of the quantitative analysis are listed:
Global parameters and GOALs **************************** quartz/(quartz+calcite+gypsum)=0.6505+-0.0049 calcite/(quartz+calcite+gypsum)=0.0539+-0.0037 gypsum/(quartz+calcite+gypsum)=0.2957+-0.0049 EPS1=-0.000100000 EPS2=-0.000180+-0.000011It can be seen, that the zero point (unit radian) was shifted to its lower limit, but this doesn't matter. It is ok because of the strong correlation with the displacement parameter.
Then all phase specific parameters are listed. Its sure that the lattice constants and some information of particle size are useful:
Local parameters and GOALs for phase Quartz ****************************************************** XrayDensity=2.646 Rphase=16.05% UNIT=NM A=0.491473+-0.000016 C=0.540652+-0.000023 B1=0.002086+-0.000063 GrainSize(1,0,1)=203.4+-6.2 GEWICHT=0.01385+-0.00011 parameter and GOALs for atomic position 1 -------------------------------------------- E=(SI+4(1.0000)) parameter and GOALs for atomic position 2 -------------------------------------------- E=(O-2(1.0000)) Local parameters and GOALs for phase Calcite ****************************************************** XrayDensity=2.702 Rphase=12.98% UNIT=NM A=0.49953+-0.00026 C=1.7076+-0.0011 B1=0.0129+-0.0015 GrainSize(1,0,4)=32.8+-3.7 GEWICHT=SPHAR2, MeanValue(GEWICHT)=0.00114700 parameter and GOALs for atomic position 1 -------------------------------------------- E=(CA+2(1.0000)) parameter and GOALs for atomic position 2 -------------------------------------------- E=(C(1.0000)) parameter and GOALs for atomic position 3 -------------------------------------------- E=(O-2(1.0000)) Local parameters and GOALs for phase Gypsum ****************************************************** XrayDensity=2.253 Rphase=12.85% UNIT=NM A=0.652355+-0.000091 B=1.52207+-0.00019 C=0.567604+-0.000076 BETA=118.4400+-0.0093 B1=0.00501+-0.00018 GEWICHT=SPHAR6, MeanValue(GEWICHT)=0.00629378 parameter and GOALs for atomic position 1 -------------------------------------------- E=(CA+2(1.0000)) parameter and GOALs for atomic position 2 -------------------------------------------- E=(S(1.0000)) parameter and GOALs for atomic position 3 -------------------------------------------- E=(O-2(1.0000)) parameter and GOALs for atomic position 4 -------------------------------------------- E=(O-2(1.0000)) parameter and GOALs for atomic position 5 -------------------------------------------- E=(O-2(1.0000))All calculated parameters are provided with their 1-sigma estimated standard deviation (ESD). If the ESD of a parameter is in the same magnitude as its value one should have a critical look at the starting model:
If you want to have a look at the peak list, you shouldn't read the
*.par
file directly. Instead of this you can generate a
better readable peak list with the command:
output plaster > plaster.txtThe list is self explanatory, thats why it is not provided here.
For the graphical representation there are two possibilities.
First, you can use the output file with the extension *.dia
.
It contains the measuring values, calculated, difference and background data
for an easy publishing with any suitable program.
Second, there is a command which uses the public domain program GnuPlot for graphical diagram output:
show plaster [MinAngle[ MaxAngle[ MinIntensity[ MaxIntensity]]]]GnuPlot should be installed in your path. The latest stable version for DOS or WIN is 3.4, you may get it from www.leo.org. The actual version is 3.5 or 3.6 and may be used on UNIX systems. It is available on http://www.cs.dartmouth.edu/gnuplot_info.html.
The output for the plaster example looks like this:
The relatively poor fit of the profile is the result of the used large step width of 0.05 deg. But for routine use this is often sufficient.