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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 [ Last edited by 蒋青松 on 2013-1-5 at 21:43 ] |
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zhaohaixing: 金币+1, 鼓励交流 2013-01-05 14:47:20
zhaohaixing: 金币+1, 鼓励交流 2013-01-05 14:47:20
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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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