You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: MDtutorials/k_vec_tutorial/k_vec_tutorial.md
+6-6Lines changed: 6 additions & 6 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -77,7 +77,7 @@ In the plot window, we can click on the magnify glass to go to the zoom mode and
77
77
see that the magnetic peaks in the 0.5 K data start to appear around 10° 2𝛳. So, for the low-angle region exclusion, 8°
78
78
can be used as the upper limit safely.
79
79
80
-
* Click on the `Limits` entry for the first (2 K) histogram in the data tree. Note that the lower limit for the data (Tmin) is listed at the first data point at 2.025° 2𝛳. To change this so that we do not need to fit the lowest angle data with a widely changing background change the lower limit by putting in `8` into the `Tmin` input box. Note that the green dashed line moves to 8° 2𝛳 when the mouse is moved out of the box or Enter is pressed.
80
+
* Click on the `Limits` entry for the first (2 K) histogram in the data tree. Note that the lower limit for the data (Tmin) is listed at the first data point at 2.025° 2𝛳. To change this so that we do not need to fit the lowest angle data with a widely changing background, change the lower limit by putting in `8` into the `Tmin` input box. Note that the green dashed line moves to 8° 2𝛳 when the mouse is moved out of the box or Enter is pressed.
81
81
82
82
* At this stage, we no longer need the 0.5 K data and we can delete the
83
83
corresponding histogram in GSAS-II. To do this, we do `Data/Delete data entries` and in the pop-up `Delete data`
@@ -157,7 +157,7 @@ Next, we will refine the atomic positions and the suggestion would be to start w
157
157
and scattering strength to keep the refinement stable. This is done by setting the `X`
158
158
in the `refine` column, indicating the atomic position will be refined.
159
159
160
-
* Go to the phase and then click on the `Atoms` tab. Then double-click on the box in the `refine` column for the Er atom. Select `X`from the menu.
160
+
* Go to the phase and then click on the `Atoms` tab. Then double-click on the box in the `refine` column for the Er atom. Select `X`from the menu.
161
161
162
162
* Repeat this to set the `X` flag for the Ge atom.
163
163
@@ -190,7 +190,7 @@ exclude the low-angle region (set Tmin to 8) and and those aluminum peaks (exclu
190
190
191
191
* Import the CIF file created in the previous step (with suggested name `Er2Ge2O7_2K.cif`) using the `Import/Phase/from CIF file` menu command and associate the phase and the dataset at the `Add histogram(s)` dialog.
192
192
193
-
* Changing the number of background coefficients to `5` and refine background and scale factor, as was done in the [Initial fit](initfit).
193
+
* Changing the number of background coefficients to `5` and refine background and scale factor, as was done in the [Initial fit](#initfit).
194
194
195
195
## Find the magnetic scattering peaks
196
196
@@ -200,11 +200,11 @@ Note that this relatively poor fit (Rp=35.5) is expected since we are not genera
200
200
201
201
* Select the `Peak List` data tree entry for the histogram; the window will appear as to the right.
202
202
203
-
* Select Extra Peak using the button labeled `Switch to Extra Peak mode` (the `Peak Fitting` menu's `Add impurity/subgroup/magnetic peaks` menu command does the same thing.
203
+
* Select Extra Peak using the button labeled `Switch to Extra Peak mode` (the `Peak Fitting` menu's `Add impurity/subgroup/magnetic peaks` menu command does the same thing).
204
204
205
205

206
206
207
-
* In the plot window, we want to zoom in the low angle region (~8-35° 2𝛳). Remember to deactivate the zoom mode by clicking on the magnifying glass again.
207
+
* In the plot window, we want to zoom in the low angle region (~8-35° 2𝛳). Remember to deactivate the zoom mode by clicking on the magnifying glass again.
208
208
209
209
Then we want to add peaks that have significant magnetic intensity. This is done by adding peaks to the peak list and then fitting them to find accurate positions. The fitting can account for low angle peak asymmetry or when a peak is on the shoulder of another and thus the peak maximum does represent the actual peak position.
210
210
@@ -236,7 +236,7 @@ Note that the peak widths are generated from the peak width parameters in the `I
236
236
237
237
## k-vector search
238
238
239
-
We now use the unit cell from the Er2Ge2O7 phase and the four peak positions that have been fit to search for a magnetic unit cell using commands in the `Unit Cells List` data tree item.
239
+
We now use the unit cell from the Er${}_2$Ge${}_2$O${}_7$ phase and the four peak positions that have been fit to search for a magnetic unit cell using commands in the `Unit Cells List` data tree item.
240
240
241
241

0 commit comments