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上传个GSAS精修手册，希望对你们有所帮助。TABLE OF CONTENTS   Page i
GSAS Introduction ........................................................................................................1  
GSAS Installation ..........................................................................................................1  
GSAS Installation for Microsoft Windows from ftp files: ...................................1  
GSAS Installation on Linux for Intel PC from ftp files: ......................................4
GSAS Organization .......................................................................................................6  
BIJCALC - Thermal Motion Analysis...................................................................6
CAD4RD - Input Enraf-Nonius Single Crystal Data............................................6
CLLCHG - Unit Cell Transformation Routine.....................................................6
DISAGL - Bond Distance and Angle Computation ..............................................6
EXPEDT - GSAS Editor .........................................................................................6
EXPNAM – Selection of Experiment Name ..........................................................7
FITSPEC - Fitting of Incident Spectra ..................................................................7
FORSRH - Fourier Peak Search ............................................................................7
FORPLOT - Fourier Map Display.........................................................................7
FOURIER - Fourier Map Calculations .................................................................7
GENLES - General Least Squares .........................................................................7
GEOMETRY - Calculate Molecular Geometry....................................................8
GSAS2CIF – Prepare Crystall ographic Information File ...................................8  
GSAS2PDB – Prepare Protein Data Base File ......................................................8
HKLSORT - Reflection Lister for Publication .....................................................8
HSTDMP - Powder Pattern Lister .........................................................................8
ISTATS - Intensity Statistics ..................................................................................8  
ORTEP - Crystal Structure Plotting......................................................................9
P3R3DATA - Input Siemens P3R3 Single Crystal Data ......................................9
POLFPLOT – Pole Figure Plotting........................................................................9
POWPLOT - Powder Pattern Plotting ..................................................................9
POWPREF - Powder Data Preparation ................................................................9
PROFTEST - Display of Powder Profile Shapes and Derivatives ......................9
PUBTABLES - Preparation of Tables for Publication ........................................10  
RAWPLOT - Plotting of Powder Patterns ............................................................10
RCALC - Analysis of Structure Factor Residuals ................................................10
REFLIST - Reflection Data Lister .........................................................................10  
REF2ASC - Conversion Of Reflection File to ASCII ...........................................10  
REF2BIN - Conversion of ASCII Reflection File to GSAS Binary.....................10  
RDUCLL - Cell Reduction Routine .......................................................................10
SCABS - Single Crystal Absorption Calculations.................................................11
SCMERGE - Single Crystal Data Sort and Merge...............................................11
SPCGROUP - Interpretation of Space Group Symbols.......................................11
SXTLDATA - General Input of Single Crystal Data ...........................................11  
UNIMOL - Assembling of Unique Molecules........................................................11  
VRSTPLOT – Preparation of Virtual Reality Crystal Structure File................11  
Utility Routines in GSAS (Unix only) ..........................................................................11
ATOM - Display of Atomic  Scattering Factor Data .............................................12
ELST, DLST, SLST, TLST - List File Utilities .....................................................12
PEXP, TEXP, DEXP, SEXP, LSEXP, EDEXP - Experiment File Utilities........12  
NEXT - Experiment Selection Utilities ..................................................................12  
9/26/04  TABLE OF CONTENTS   Page ii
Program Execution in GSAS ........................................................................................12
GSAS Program and File Layout...................................................................................13
Training Exercises - Introduction ................................................................................14
General Instructions ................................................................................................15  
Macro capability in GSAS.......................................................................................16  
File Names in GSAS.................................................................................................16  
Neutron TOF Powder Data - Nickel Powder ..............................................................17
Introduction to EXPEDT ........................................................................................17
Starting GSAS ....................................................................................................17
Running EXPEDT .............................................................................................19
Preparation of Powder Data - Program POWPREF............................................36
Plotting of Powder Data - Program POWPLOT ..................................................36  
Introduction........................................................................................................36  
Running POWPLOT .........................................................................................37
Setup for Least Squares - Program EXPEDT.......................................................42
Introduction........................................................................................................42  
Running EXPEDT .............................................................................................42
Refinement of Powder Data - Program GENLES ................................................51
Plotting of Results - Program POWPLOT ............................................................52  
Introduction........................................................................................................52  
Running POWPLOT .........................................................................................52
Suggestions for Further Work on "NICKEL" .....................................................59
Background coefficients ....................................................................................60
Zero .....................................................................................................................60
Atom parameters ...............................................................................................60
Profile coefficients..............................................................................................60
Other parameters...............................................................................................60
Neutron CW Powder Data - Yttrium Iron Garnet .....................................................61
Powder Data Setup and Atom Data Entry ............................................................61  
Powder Data Preparation and Refinement ...........................................................63
Fourier Setup and Calculations..............................................................................67
Fourier Map Display................................................................................................71
Distance-Angle Setup and Calculations .................................................................75  
X-Ray Powder Diffraction – Fluoroapatite .................................................................76
Powder Data Setup and Atom Data Entry ............................................................76  
Powder Data Preparation and Refinement ...........................................................77
Drawing the Structure of Fl uoroapatite with VRSTPLOT .................................84
Single Crystal X-Ray Data – Oxonium Hexafluoroantimonate ................................90
Processing Single Crystal Data ...............................................................................90
Absorption Correction Setup and Calculations ....................................................100
Intensity Statistics ....................................................................................................103  
Data Merge ...............................................................................................................104
Patterson Calculations.............................................................................................105
Map Search and Structure Solution.......................................................................107
Atom Insertion and Structure Refinement............................................................108
Anisotropic Refinement and Structure Results ....................................................112
9/26/04  TABLE OF CONTENTS   Page iii
Structure Drawing ...................................................................................................114
Mathematical Basis........................................................................................................122  
Introduction..............................................................................................................122  
Structure Factors .....................................................................................................122
Solvent Scattering Factor ........................................................................................125
Single Crystal Extinction.........................................................................................125
Total Powder Diffraction Profile Intensity............................................................127
Incident Intensity Function.....................................................................................127  
Background Functions ............................................................................................129
Diffuse Scattering Function ....................................................................................131
Scale Factors – Sh and S
ph.......................................................................................132
Bragg Intensity - Yph................................................................................................132  
Intensity correction factors ...............................................................................133  
Extinction in powders ..................................................................................133
Powder absorption factor............................................................................134
Preferred orientation of powders: March Dollase function.....................136
Preferred orientation of powders: spherical harmonics function ...........137
Reflection multiplicity .................................................................................140
Angle dependent corrections.......................................................................140
Reflection d-spacing and lattice parameters ...................................................141  
Profile peak shape function...............................................................................141
Neutron time of flight ..................................................................................141
Neutron and X-ray 2 Θ .................................................................................142  
Energy dispersive X-ray ..............................................................................142
Profile functions .................................................................................................143  
TOF profile functions ..................................................................................143
TOF profile function 1...........................................................................143
TOF profile function 2...........................................................................144
TOF profile function 3...........................................................................147
TOF profile function 4...........................................................................149
Interpretation of TOF powder profile coefficients ...................................153
Strain broadening ..................................................................................153
Particle size broadening ........................................................................154
CW profile functions....................................................................................156
CW profile function 1 ............................................................................156  
CW profile function 2 ............................................................................156  
CW profile function 3 ............................................................................158  
CW profile function 4 ............................................................................160  
Interpretation of CW powder profile coefficients.....................................162  
Strain broadening ..................................................................................162
Particle size broadening ........................................................................163
Energy dispersive profile function .............................................................165
Reflection peak widths.......................................................................................165  
Least Squares Theory ..............................................................................................165
Minimization function .......................................................................................165  
Single crystal diffraction data...........................................................................166

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TABLE OF CONTENTS   Page i
GSAS Introduction ........................................................................................................1  
GSAS Installation ..........................................................................................................1  
GSAS Installation for Microsoft Windows from ftp files: ...................................1  
GSAS Installation on Linux for Intel PC from ftp files: ......................................4
GSAS Organization .......................................................................................................6  
BIJCALC - Thermal Motion Analysis...................................................................6
CAD4RD - Input Enraf-Nonius Single Crystal Data............................................6
CLLCHG - Unit Cell Transformation Routine.....................................................6
DISAGL - Bond Distance and Angle Computation ..............................................6
EXPEDT - GSAS Editor .........................................................................................6
EXPNAM – Selection of Experiment Name ..........................................................7
FITSPEC - Fitting of Incident Spectra ..................................................................7
FORSRH - Fourier Peak Search ............................................................................7
FORPLOT - Fourier Map Display.........................................................................7
FOURIER - Fourier Map Calculations .................................................................7
GENLES - General Least Squares .........................................................................7
GEOMETRY - Calculate Molecular Geometry....................................................8
GSAS2CIF – Prepare Crystall ographic Information File ...................................8  
GSAS2PDB – Prepare Protein Data Base File ......................................................8
HKLSORT - Reflection Lister for Publication .....................................................8
HSTDMP - Powder Pattern Lister .........................................................................8
ISTATS - Intensity Statistics ..................................................................................8  
ORTEP - Crystal Structure Plotting......................................................................9
P3R3DATA - Input Siemens P3R3 Single Crystal Data ......................................9
POLFPLOT – Pole Figure Plotting........................................................................9
POWPLOT - Powder Pattern Plotting ..................................................................9
POWPREF - Powder Data Preparation ................................................................9
PROFTEST - Display of Powder Profile Shapes and Derivatives ......................9
PUBTABLES - Preparation of Tables for Publication ........................................10  
RAWPLOT - Plotting of Powder Patterns ............................................................10
RCALC - Analysis of Structure Factor Residuals ................................................10
REFLIST - Reflection Data Lister .........................................................................10  
REF2ASC - Conversion Of Reflection File to ASCII ...........................................10  
REF2BIN - Conversion of ASCII Reflection File to GSAS Binary.....................10  
RDUCLL - Cell Reduction Routine .......................................................................10
SCABS - Single Crystal Absorption Calculations.................................................11
SCMERGE - Single Crystal Data Sort and Merge...............................................11
SPCGROUP - Interpretation of Space Group Symbols.......................................11
SXTLDATA - General Input of Single Crystal Data ...........................................11  
UNIMOL - Assembling of Unique Molecules........................................................11  
VRSTPLOT – Preparation of Virtual Reality Crystal Structure File................11  
Utility Routines in GSAS (Unix only) ..........................................................................11
ATOM - Display of Atomic  Scattering Factor Data .............................................12
ELST, DLST, SLST, TLST - List File Utilities .....................................................12
PEXP, TEXP, DEXP, SEXP, LSEXP, EDEXP - Experiment File Utilities........12  
NEXT - Experiment Selection Utilities ..................................................................12  
9/26/04  TABLE OF CONTENTS   Page ii
Program Execution in GSAS ........................................................................................12
GSAS Program and File Layout...................................................................................13
Training Exercises - Introduction ................................................................................14
General Instructions ................................................................................................15  
Macro capability in GSAS.......................................................................................16  
File Names in GSAS.................................................................................................16  
Neutron TOF Powder Data - Nickel Powder ..............................................................17
Introduction to EXPEDT ........................................................................................17
Starting GSAS ....................................................................................................17
Running EXPEDT .............................................................................................19
Preparation of Powder Data - Program POWPREF............................................36
Plotting of Powder Data - Program POWPLOT ..................................................36  
Introduction........................................................................................................36  
Running POWPLOT .........................................................................................37
Setup for Least Squares - Program EXPEDT.......................................................42
Introduction........................................................................................................42  
Running EXPEDT .............................................................................................42
Refinement of Powder Data - Program GENLES ................................................51
Plotting of Results - Program POWPLOT ............................................................52  
Introduction........................................................................................................52  
Running POWPLOT .........................................................................................52
Suggestions for Further Work on "NICKEL" .....................................................59
Background coefficients ....................................................................................60
Zero .....................................................................................................................60
Atom parameters ...............................................................................................60
Profile coefficients..............................................................................................60
Other parameters...............................................................................................60
Neutron CW Powder Data - Yttrium Iron Garnet .....................................................61
Powder Data Setup and Atom Data Entry ............................................................61  
Powder Data Preparation and Refinement ...........................................................63
Fourier Setup and Calculations..............................................................................67
Fourier Map Display................................................................................................71
Distance-Angle Setup and Calculations .................................................................75  
X-Ray Powder Diffraction – Fluoroapatite .................................................................76
Powder Data Setup and Atom Data Entry ............................................................76  
Powder Data Preparation and Refinement ...........................................................77
Drawing the Structure of Fl uoroapatite with VRSTPLOT .................................84
Single Crystal X-Ray Data – Oxonium Hexafluoroantimonate ................................90
Processing Single Crystal Data ...............................................................................90
Absorption Correction Setup and Calculations ....................................................100
Intensity Statistics ....................................................................................................103  
Data Merge ...............................................................................................................104
Patterson Calculations.............................................................................................105
Map Search and Structure Solution.......................................................................107
Atom Insertion and Structure Refinement............................................................108
Anisotropic Refinement and Structure Results ....................................................112
9/26/04  TABLE OF CONTENTS   Page iii
Structure Drawing ...................................................................................................114
Mathematical Basis........................................................................................................122  
Introduction..............................................................................................................122  
Structure Factors .....................................................................................................122
Solvent Scattering Factor ........................................................................................125
Single Crystal Extinction.........................................................................................125
Total Powder Diffraction Profile Intensity............................................................127
Incident Intensity Function.....................................................................................127  
Background Functions ............................................................................................129
Diffuse Scattering Function ....................................................................................131
Scale Factors – Sh and S
ph.......................................................................................132
Bragg Intensity - Yph................................................................................................132  
Intensity correction factors ...............................................................................133  
Extinction in powders ..................................................................................133
Powder absorption factor............................................................................134
Preferred orientation of powders: March Dollase function.....................136
Preferred orientation of powders: spherical harmonics function ...........137
Reflection multiplicity .................................................................................140
Angle dependent corrections.......................................................................140
Reflection d-spacing and lattice parameters ...................................................141  
Profile peak shape function...............................................................................141
Neutron time of flight ..................................................................................141
Neutron and X-ray 2 Θ .................................................................................142  
Energy dispersive X-ray ..............................................................................142
Profile functions .................................................................................................143  
TOF profile functions ..................................................................................143
TOF profile function 1...........................................................................143
TOF profile function 2...........................................................................144
TOF profile function 3...........................................................................147
TOF profile function 4...........................................................................149
Interpretation of TOF powder profile coefficients ...................................153
Strain broadening ..................................................................................153
Particle size broadening ........................................................................154
CW profile functions....................................................................................156
CW profile function 1 ............................................................................156  
CW profile function 2 ............................................................................156  
CW profile function 3 ............................................................................158  
CW profile function 4 ............................................................................160  
Interpretation of CW powder profile coefficients.....................................162  
Strain broadening ..................................................................................162
Particle size broadening ........................................................................163
Energy dispersive profile function .............................................................165
Reflection peak widths.......................................................................................165  
Least Squares Theory ..............................................................................................165
Minimization function .......................................................................................165  
Single crystal diffraction data...........................................................................166
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