11:18 21/1/25 GSAS-II Tutorial Index

List of GSAS-II tutorials

A list of available tutorials appears below. Each tutorial is a web page that can be
opened using the link below, but most tutorials also need to have example data files
downloaded. This can also be done with links included below, but it can be easier to
access tutorials using Help/Tutorials menu item. When this menu entry is used from
inside GSAS-II (unless "browse tutorial on web" is selected), the data files are
downloaded to a local directory and GSAS-II will start from that directory for most file open commands.
Most older tutorials have also been recorded as videos of the computer screen along with narration. Where
videos are available, links are provided below.

Getting started

Starting GSAS-II [link: video, no exercise files].

An introduction to GSAS-II with starting instructions and a brief description of the displays.

Rietveld refinement

CW Neutron Powder fit for Yttrium-Iron Garnet [links: video, Exercise files].

This shows a simple Rietveld refinement with constraints from CW neutron powder diffraction
data.

Fitting laboratory X-ray powder data for fluoroapatite [links: video, Exercise files].

This shows a simple Rietveld refinement with CuKa lab Bragg-Brentano powder data.

Combined X-ray/CW-neutron refinement of PbSO4 [links: video, Exercise files].

This shows Rietveld refinement of a structure with room temperature lab CuKa data and low
temperature CW neutron data; use is made of the lattice parameter offsets to account for
thermal expansion.

Combined X-ray/TOF-neutron Rietveld refinement [links: video, Exercise files].

This shows Rietveld refinement with high resolution synchrotron powder data and neutron
TOF data

Simulating Powder Diffraction with GSAS-II [links: video, Exercise files].

This show how to create a simulated powder pattern from a lab diffractometer.

Advanced Rietveld

Fitting the Starting Background using Fixed Points [links: video, Exercise files].

This shows how to get an initial estimate of background parameters from a suite of fixed
points before beginning Rietveld refinement.

Using the "Auto Background" feature [link: Exercise files].

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 1/8
11:18 21/1/25 GSAS-II Tutorial Index
This shows how to use the "Auto Background" feature in GSAS-II to get an estimate of
background parameters for a series of histograms with quite significant background levels.
This estimate can be used to define a set of fixed points or to define a "Fixed background
histogram."
Le Bail Intensity Extraction in GSAS-II - Sucrose [link: Exercise files].

Shows the process of setting up a Le Bail fit, where reflection intensities are treated as
arbitrary, and how to converge the Le Bail intensities before a combined Le Bail/Least-
Squares fit that optimizes lattice, peak shape and background parameters.

Create a CIF for Publication [link: Exercise files].

Shows how to create a full CIF for a project that includes the structure(s), bond
distances/angles/ the observed and computed data, etc as well as documentary information
about the sample(s), instrument(s) and the project in a way that allows for updating the CIF
without having to reenter any of that information. The tutorial also explains how creation of
template file can allow for reuse of that information.

Create a Publication-Ready Rietveld Plot [link: Exercise files].

Shows how to create a customized version of a plot from a fit, with enlarged letters, different
colors or symbols which can be written as a bitmap file, a pdf file or be exported to the Grace
or Igor Pro plotting programs.

Use of Parameter Limits [link: Exercise files].

Shows how to set lower and upper limits on selected parameters to keep refinements from
refining unreasonably.

Rietveld Fitting with Rigid Bodies [links: video, Exercise files].

Shows how to set up and refine with rigid bodies to simplify and improve the crystal structure
model.

Magnetic Structure Analysis

Simple Magnetic Structure Analysis [links: video, Exercise files].

Analysis of a simple antiferromagnet and a simple ferromagnet from CW neutron powder data

Magnetic Structure Analysis-I [link: Exercise files].

Analysis of a simple antiferromagnet using Bilbao k-SUBGROUPSMAG from CW neutron

powder data

Magnetic Structure Analysis-II [link: Exercise files].

Analysis of a antiferromagnet with change of space group using Bilbao k-SUBGROUPSMAG

from CW neutron powder data

Magnetic Structure Analysis-III [link: Exercise files].

Analysis of a Type IV antiferromagnet with a cell axis doubling using Bilbao k-

SUBGROUPSMAG from CW neutron powder data

Magnetic Structure Analysis-IV [link: Exercise files].

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 2/8
11:18 21/1/25 GSAS-II Tutorial Index
Analysis of a Type IV antiferromagnet with a lattice centering change using Bilbao k-
SUBGROUPSMAG from CW neutron powder data
Magnetic Structure Analysis-V [link: Exercise files].

Analysis of a complex Type IV antiferromagnet with two propagation vectorse using Bilbao k-
SUBGROUPSMAG from TOF neutron powder data

k-vector searching in GSAS-II #1 [link: Exercise files].

Search neutron diffraction data of Er2Ge2O7 for a all-zero magnetic k-vector

k-vector searching in GSAS-II #2 [link: Exercise files].

Search neutron diffraction data used in Magnetic Structure Analysis-III for a non-zero
magnetic k-vector

Parametric sequential fitting

Sequential refinement of multiple datasets [links: video, Exercise files].

This shows the fitting of a structural model to multiple data sets collected as a function of
temperature (7-300K). This tutorial is the prerequisite for the next one.

Parametric Fitting and Pseudo Variables for Sequential Fits * [link: video, no exercise files].

This explores the results of the sequential refinement obtained in the previous tutorial;
includes plotting of variables and fitting the changes with simple equations.

Sequential fitting of single peaks and strain analysis of result [links: video, Exercise files].

This shows the fitting of single peaks in a sequence of TOF powder patterns from a sample
under load; includes fitting of the result to get Hookes Law coefficients for elastic
deformations.

Structure solution

Fitting individual peaks & autoindexing [links: video, Exercise files].

This covers two examples of selecting individual powder diffraction peaks, fitting them and
then indexing to determine the crystal lattice and possible space group. This is the
prerequisite for the next two tutorials.

Charge Flipping structure solution for jadarite * [no example data or video].

Solving the structure of jadarite (HLiNaSiB3O8) by charge flipping from Pawley

extracted intensities from a high resolution synchrotron powder pattern.

Charge Flipping structure solution for sucrose * [no example data or video].

Solving the structure of sucrose (C12H22O11) by charge flipping from Pawley extracted
intensities from a high resolution synchrotron powder pattern.

Charge Flipping structure solution with Xray single crystal data [link: Exercise files].

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 3/8
11:18 21/1/25 GSAS-II Tutorial Index
Solving the structure of dipyridyl disulfate by charge flipping and then refine the structure by
least-squares.
Charge flipping with neutron TOF single crystal data [link: Exercise files].

Solving the crystal structure or rubrene (C42H28) from single crystal neutron data via charge
flipping and then refine the structure by least squares.

Monte-Carlo simulated annealing structure determination [link: Exercise files].

Solving the structures of 3-aminoquinoline and α-d-lactose monohydrate from powder

diffraction data via Monte Carlo/Simulated Annealing (MC/SA).

PDF 1: RMCProfile Reverse Monte-Carlo PDF & S(Q) Modeling

RMC Modeling with RMCProfile-I [link: Exercise files].

Big box modeling for real and reciprocal space diffraction data for SF6

RMC Modeling with RMCProfile-II [link: Exercise files].

Big box modeling for real and reciprocal space diffraction data for SrTiO3

RMC Modeling with RMCProfile-III [link: Exercise files].

Combined x-ray/neutron big box modeling for real and reciprocal space diffraction data for
GaPO4

RMC Modeling with RMCProfile-IV [link: Exercise files].

x-ray big box modeling with potential energy restraints for real and reciprocal space
diffraction data for GaPO4

PDF 2: PDFfit Pair Distribution Function Modeling

Small Box PDF modeling with PDFfit-I [link: Exercise files].

Small box modeling of G(r); introduction to PDFfit

Small Box PDF modeling with PDFfit-II [link: Exercise files].

Small box modeling of G(r); using ISODISTORT mode analysis

Sequential PDF fitting with PDFfit-III [link: Exercise files].

Small box modeling of G(r); sequential fitting of a temperature series of G(r)

Nanoparticle PDF fitting with PDFfit-IV [link: Exercise files].

Small box modeling of G(r); fitting G(r) from nanoparticles

PDF 3: fullrmc Stochastic PDF & S(Q) Modeling

RMC & Rigid Body Modeling with fullrmc-I [link: Exercise files].

Big box modeling with real space diffraction data for Ni

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 4/8
11:18 21/1/25 GSAS-II Tutorial Index
RMC & Rigid Body Modeling with fullrmc-II [link: Exercise files].

Multiple approaches to big box modeling for real and reciprocal space diffraction data for
SF6

Stacking Fault Modeling

Stacking fault simulations for diamond [link: video, no exercise files].

This shows how to simulate the diffraction patterns from faulted diamond.

Stacking fault simulations for Keokuk kaolinite [link: Exercise files].

This shows how to simulate some diffraction patterns from well ordered Keokuk kaolinite
(Al2Si2O5(OH)4) clay.

Stacking fault simulations for Georgia kaolinite [link: Exercise files].

This shows how to simulate some diffraction patterns from poorly ordered Georgia kaolinite
(Al2Si2O5(OH)4) clay.

Powder diffractometer calibration

Create Instrument Parameter File: Determine Starting Profile from a Standard [links: video, Exercise files].

This shows how to determine profile parameters by fitting individual peaks with data collected
on a standard using a lab diffractometer and then same them for reuse.

Determining Profile Parameters with Fundamental Parameters [no example data or video].

This shows how to determine profile parameters by fitting peaks that are computed using the
NIST Fundamental Parameters Python code. Input is formulated to use FPA values similar to
those in Topas.

Calibration of a Neutron TOF diffractometer [links: video, Exercise files].

This uses the fitted positions of all visible peaks in a pattern of NIST SRM 660b La11B6
(a=4.15689Å) obtained in a multiple single peak fit. The positions are compared to those
expected from the known lattice parameters to establish the diffractometer constants (difC,
difA, difB and Zero) used for calculating TOF peak positions from d-spacings. In addition, the
peak fitting includes the various profile coefficients thus fully describing the instrument
contribution to the peak profiles.

2D Image Processing

Calibration of an area detector [links: video, Exercise files].

A demonstration of calibrating a Perkin-Elmer area detector, where the detector was

intentionally tilted at 45 degrees. This exercise is the prerequisite for the next one.

Integration of area detector data * [link: video, no exercise files].

Integration of the image from a Perkin-Elmer area detector, where the detector was
intentionally tilted at 45 degrees.

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 5/8
11:18 21/1/25 GSAS-II Tutorial Index
Strain fitting of 2D data [links: video, Exercise files].

This show how to determine 3 strain tensor values using the method of He & Smith (Adv. in X-
ray Anal. 41, 501, 1997) directly froom a sequence of 2D imges from a loaded sample.

Texture analysis of 2D data [links: video, Exercise files].

This shows 3 different methods for determining texture via spherical harmonics from 2D x-ray
diffraction images.

Area Detector Calibration with Multiple Distances: Determine Wavelength [links: video, Exercise files].

To get an accurate wavelength, without knowing the sample-to-detector distance accurately,

images recorded with several different distances can be used. This exercise shows how to
determine the wavelength from such a series. This exercise is the prerequisite for the next one.

Area Detector Calibration with Multiple Distances: Calibrate Detector Distances * [link: video, no
exercise files].

To get an accurate wavelength, without knowing the sample-to-detector distance

accurately, images recorded with several different distances can be used. After using the
previous exercise to determine the wavelength, this exercise calibrates the detector
distances and shows examples of how to mask, integrate, and save those parameters for
future reuse.

Small-Angle Scattering

Small angle x-ray data size distribution (alumina powder) [links: video, Exercise files].

This shows how to determine the size distribution of particles using data from a constant
wavelength synchrotron X-ray USAXS instrument. This is the prerequisite for the next tutorial

Fitting small angle x-ray data (alumina powder) * [links: video, Exercise files].

This shows how to fit small angle scattering data using data from a constant wavelength
synchrotron X-ray USAXS instrument.

Image Processing of small angle x-ray data [links: video, Exercise files].

This shows how to reduce 2D SAXS data to create 1D absolute scaled data.

Sequential refinement with small angle scattering data [links: video, Exercise files].

This shows how to fit USAXS small angle scattering data for a suite of samples to demonstrate
the sequential refinement technique in GSAS-II for SASD and demonstrates fitting with a hard
sphere structure factor for non-dilute systems.

Other

Merohedral twin refinements [links: video, Exercise files].

This shows how to use GSAS-II to refine the structure of a few single crystal structures where
there is merohedral twinning.

Single crystal refinement from TOF data [link: Exercise files].

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 6/8
11:18 21/1/25 GSAS-II Tutorial Index
This shows how to refine the structure of sapphire (really corundum, Al2O3) from single
crystal diffraction data collected at the SNS on the TOPAZ instrument at room temperature.
Scripting a GSAS-II Refinement from Python [link: Exercise files].

This demonstrates the use of the GSASIIscriptable module. This uses a Python script to
perform a refinement or computation, but without use of the GSAS-II graphical user interface.
This is a prerequisite for the next tutorial.

Running a GSAS-II Refinement from the Command Line * [link: Exercise files].

This shows a unix script that duplicates the previous Python Scripting GSAS-II tutorial.

Cluster and Outlier Analysis [link: Exercise files].

This gives an example of using Cluster and Outlier Analysis with PWDR data.

Changing the GSAS-II Font Size [no example data or video].

Configuration variables allow GSAS-II to be customized. In this example the configuration

variable that changes the font size used in the GUI is changed.

* Indented tutorials require the previous unindented tutorial as a prerequisite

Tutorials with video-recorded examples

Starting GSAS-II
CW Neutron Powder fit for Yttrium-Iron Garnet
Fitting laboratory X-ray powder data for fluoroapatite
Combined X-ray/CW-neutron refinement of PbSO4
Combined X-ray/TOF-neutron Rietveld refinement
Simulating Powder Diffraction with GSAS-II
Fitting the Starting Background using Fixed Points
Rietveld Fitting with Rigid Bodies
Simple Magnetic Structure Analysis
Sequential refinement of multiple datasets
Parametric Fitting and Pseudo Variables for Sequential Fits
Sequential fitting of single peaks and strain analysis of result
Fitting individual peaks & autoindexing
Stacking fault simulations for diamond
Create Instrument Parameter File: Determine Starting Profile from a Standard
Calibration of a Neutron TOF diffractometer
Calibration of an area detector
Integration of area detector data
Strain fitting of 2D data
Texture analysis of 2D data
Area Detector Calibration with Multiple Distances: Determine Wavelength
Area Detector Calibration with Multiple Distances: Calibrate Detector Distances
Small angle x-ray data size distribution (alumina powder)
Fitting small angle x-ray data (alumina powder)
Image Processing of small angle x-ray data
Sequential refinement with small angle scattering data
Merohedral twin refinements

The video tutorials are also mirrored in China

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 7/8
11:18 21/1/25 GSAS-II Tutorial Index
created by makeGitTutorial.py
Last modified: Mon Jan 20 18:43:27 2025

https://advancedphotonsource.github.io/GSAS-II-tutorials/tutorials.html?authuser=0 8/8