| 查看: 3636 | 回复: 15 | |||||
| 【奖励】 本帖被评价12次，作者lifenghappy增加金币 9.2 个 | |||||
[资源]
GSAS精修资料 已有1人参与
|
|||||
|
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 ] |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : GSASManual.pdf
2013-01-04 18:38:16, 1.85 M
» 收录本帖的淘帖专辑推荐
 科研软件 | 铁电薄膜 | 好帖子（电化学 金属材料 电脑使用技巧） |
» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有12人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有9人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有9人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有11人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有10人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有8人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有10人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有11人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有8人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有8人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- GSAS精修，求帮助，请进
已经有11人回复
- GSAS软件精修结构参数
已经有4人回复
- 用GSAS结构精修，Rwp太大，求高手帮忙看看……
已经有3人回复
- 为什么我的GSAS精修Rp Rwp如此的小呢？
已经有16人回复
- 《X射线晶体学》—中国科学院研究生院教学教材（附课程资料+阅读资料）
已经有940人回复
- 无机非金属版资源索引
已经有63人回复
- GSAS精修中相含量的分析
已经有3人回复
- 初学者请各位高手帮忙看一下GSAS精修的结果，请指点
已经有14人回复
- 【请教】向大侠请教，已知空间群，并且已经有粉末衍射数据，怎么确定原子位置？
已经有4人回复
- 【求助】关于用GSAS做Rietveld精修的问题
已经有17人回复
- 【请教】请教GSAS精修问题
已经有14人回复
 本帖仅楼主可见 |
2楼2013-01-05 13:38:30
★
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
|
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 |
3楼2013-01-05 14:01:26
简单回复
2013-01-14 14:19
回复
五星好评 顶一下，感谢分享！
2013-01-23 12:48
回复
五星好评 顶一下，感谢分享！
33mdy6楼
2013-11-06 16:06
回复
五星好评 顶一下，感谢分享！
2014-03-14 13:04
回复
五星好评 顶一下，感谢分享！
木虫乐乐8楼
2014-07-09 15:19
回复
三星好评 顶一下，感谢分享！
yang1469楼
2015-10-05 15:29
回复
五星好评 顶一下，感谢分享！
wisezhang10楼
2016-06-06 19:45
回复
五星好评 顶一下，感谢分享！
施罗德11楼
2016-10-30 21:01
回复
五星好评 顶一下，感谢分享！
我不是啄木鸟12楼
2017-03-21 19:53
回复
五星好评 顶一下，感谢分享！
施罗德13楼
2017-04-06 19:30
回复
顶一下，感谢分享！
bing_po14楼
2018-01-19 15:50
回复
五星好评 顶一下，感谢分享！
97162675115楼
2018-09-13 19:19
回复
五星好评 顶一下，感谢分享！
eosw200016楼
2025-02-13 14:16
回复
三星好评 顶一下，感谢分享！
