Sequential fit: LATP, BM01¶
The same staged fit as the Python and Command line tutorials, in the app. A scan's patterns come with its project, so open it from EasyDiffraction's collection with Project → Examples; each stage frees its parameters in the Parameters table on Analysis before the fit.
Open the example¶
Press Start on Home, search Examples on Project for pd-xray-cwl_latp-bm01_scan and open it.
Fit the template first¶
On Analysis → Extra, set the fitting mode to single, so the stages fit the template pattern alone.
Set the minimizer¶
On Analysis → Extra, set the Minimizer as the case's project does: the Shift/s.u. stop rule and room for more iterations.
Start with nothing free¶
On Analysis, open the Free column header of the Parameters table and fix every parameter, so the stages below free one group at a time.
Scales, 2θ zero and cells¶
The three phases' scales and cells and the zero shift.
Filter the Linked structures parameters of bm01, choosing each in the datablock filter using the category filter, the Instrument parameters with calib in their name of bm01, choosing each in the datablock filter using the category filter and the name filter and the Cell parameters of latp, alpo4_c2221 and alpo4_p63mc, choosing each in the datablock filter using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.
Background¶
Choose bm01 in the datablock filter, then filter the Background parameters using the category filter, click the Free column header and choose Free · all, then press Fit in the status bar.
Peak widths¶
Choose bm01 in the datablock filter, then filter the Peak broadening parameters using the category filter and the Peak mixing parameters with eta_0 in their name using the category filter and the name filter, click the Free column header and choose Free · all, then press Fit in the status bar.
Peak asymmetry¶
Choose bm01 in the datablock filter, then filter the Peak asymmetry parameters using the category filter, click the Free column header and choose Free · all; then type a1 in the name filter and choose Fixed · all in the same menu; then type b1 in the name filter and choose Fixed · all in the same menu, then press Fit in the status bar.
LATP positions¶
The main phase's free coordinates; Al's follows Ti's.
Choose latp in the datablock filter, then filter the Atomic coordinates parameters using the category filter, click the Free column header and choose Free · all; then type [Li3] in the name filter and choose Fixed · all in the same menu, then press Fit in the status bar.
LATP displacements¶
Choose latp in the datablock filter, then filter the Atomic displacement parameters using the category filter, click the Free column header and choose Free · all; then type [L in the name filter and choose Fixed · all in the same menu, then press Fit in the status bar.
Fit the scan¶
Back on Analysis → Extra, set the fitting mode to sequential and press Fit: every pattern is fitted in turn, each from the fit before it.
Correlations¶
The Correlations view on Analysis shows which fitted parameters move together.
Report¶
The Report page collects the structure, the experiment and the fit.
