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*.lst
) and a peak list (file extension
*.par
). For the result file, selectplaster.lst
and open it:
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.:
Rietveld refinement to file(s) kldomei5.val BGMN version 3.5.7, 1401 measured points, 214 peaks, 66 parameters Start: Thu Dec 8 18:22:16 2005; End: Thu Dec 8 18:22:50 2005 Rp=11.99% Rpb=17.01% R=11.72% Rwp=15.31% Rexp=9.74% Durbin-Watson d=1.07 1-rho=2.35%Then all global parameters and the results of the quantitative analysis are listed:
Global parameters and GOALs **************************** quartz/(quartz+calcite+gypsum)=0.6513+-0.0054 calcite/(quartz+calcite+gypsum)=0.0488+-0.0041 gypsum/(quartz+calcite+gypsum)=0.2999+-0.0051 EPS1=-0.000100000 EPS2=-0.000206+-0.000011It can be seen, that the zero point parameter EPS1 (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=16.71% UNIT=NM A=0.491491+-0.000015 C=0.540646+-0.000020 B1=0.002007+-0.000082 GrainSize(1,0,1)=211.5+-8.7 GEWICHT=0.01395+-0.00013 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=2.699 Rphase=12.20% UNIT=NM A=0.49987+-0.00033 C=1.7074+-0.0013 B1=0.0133+-0.0014 GrainSize(1,0,4)=31.9+-3.4 GEWICHT=SPHAR4, MeanValue(GEWICHT)=0.00104655 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=12.57% UNIT=NM A=0.652441+-0.000092 B=1.52213+-0.00019 C=0.567678+-0.000075 BETA=118.4416+-0.0094 B1=0.00544+-0.00021 GEWICHT=SPHAR6, MeanValue(GEWICHT)=0.00642539 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 1σ 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:
Tools→Show Peak List
browse to the plaster.sav
file, open it
and you will get a window displaying this information:
You may inspect the pattern as refined by selecting
Tools→Show Diagram
browse to your plaster.sav
file and open it:
The relatively poor fit of the profile is the result of the used large
step width of 0.05°. But for routine use this is often sufficient.
You may zoom in and out using the left and right mouse button.
If no window opens: Probably, there is no DIAGRAMM=...
line in your plaster.sav
file.