TM V2.5 Windows/ PowerMacintosh
Win/MacHREM Win/MacHREM TDS CIF Win/MacHREM User Guide 2
Preferences MultiGUI ImageGUI DFOutGUI ImageBMP SpotBMP FAQ MultiGUI ImageGUI DFOutGUI Support/Update Email: support@hremresearch.com WEB: www.hremresearch.com Win/MacHREM User Guide 3
Win/MacHREM Win/MacHREM Win/MacHREM Windows/PowerMacintosh Win/MacHREM 1. Win/MacHREM Windows/Macintosh GUI Win/MacHREM GUI 2. Win/MacHREM Win/MacHREM User Guide 4
3. Windows Macintosh PICT Win/MacHREM FFT Option STEM Option Win/MacHREM Win/MacHREM GUI GUI GUI WORKSHEET Save Save As... Execute 1. MultiGUI GUI File Execute Multislice Win/MacHREM User Guide 5
2. ImageGUI GUI File Execute 3. ImageBMP Image Tableau K. Ishizuka and N. Uyeda: A New Theoretical and Practical Approach to the Multislice Method: Acta Cryst. A33 (1977) 740-749. K. Ishizuka: Contrast Transfer of Crystal Images in TEM: Ultramicroscopy 5 (1980) 55-65. K. Ishizuka: Multislice Formula for Inclined Illumination: Acta Cryst. A38 (1982) 773-779. : 22 (1987) 86-94. K. Ishizuka: A practical approach for STEM image simulation based on the FFT multislice method, Ultramicroscopy 90 (2001) 71-83. Win/MacHREM Windows/Macintosh Window GUI Win/MacHREM User Guide 6
WinHREM WinHREM CD-ROM WinHREM 2.5 Setup.exe WinHREM 2.5 WinHREM 2.5 ( Windows\Program Files WinHREM WinHREM 2.5 MacHREM MacHREM CD-ROM MacHREM 2.5 OS X MacHREM 2.5 Win/MacHREM Data WinHREM MacHREM Utilities Programs Resources GUI Documents Win/MacHREM User Guide 7
Windows NOTE USB USB 1. CD-ROM 2. HASP4Driver hdd32.exe 3. Setup type Typical OS USB Macintosh 1. HASP_Driver_Unified_Installer aksusb Installer 1.1.4 Mac OS X, Mac Classic 2. USB Win/MacHREM User Guide 8
GUI WorkSheet File Edit Help Data SnO 2 W 8 Nb 18 O 89 SnO2 WNbO SnO2 WNbO 1. MultiGUI 2. Data SnO2.WS1 TIPS Win/MacHREM User Guide 9
3. Title SnO2 test calculation 4. File Save As... 5. SnO2test TIPS.WS1 6. File Execute Multislice Win/MacHREM User Guide 10
MULTI.EXE Execution completed. Congratulations! NOTE WinHREM Input/Output MacHREM MacHREM File Edit File Save Print TIPS File Exit Win/MacHREM User Guide 11
Windows Command +. Mac OS File Exit NOTE MacHREM MacHREM 7. MultiGUI File Exit (Quit) 1. ImageGUI 2. Data SnO2.WS2 NOTE MultiGUI SnO2test WS2 Default.WS2 TIPS Win/MacHREM User Guide 12
3. Title SnO2 test calculation 4. File Save As... 5. SnO2test TIPS.WS2 6. File Execute IMAGE.EXE Win/MacHREM User Guide 13
Execution completed. Congratulations! NOTE WinHREM Input/Output MacHREM MacHREM File Edit File Save Print TIPS File Exit Windows Command +. Mac OS File Exit NOTE MacHREM MacHREM 7. ImageGUI File Exit (Quit) Win/MacHREM User Guide 14
SnO2 1. ImageBMP 2. Data SnO2test.AUX.AUX 3. Generate Slice 10 Defocus 500 A (under) Diaply Range (0<->1) x (0<->1) Win/MacHREM User Guide 15
4. Display Range a b 5. Generate 2 x 2 6. File Save File Print 7. File Close TIPS Shift 8. ImageBMP File Exit (Quit) Slice Defocus Win/MacHREM User Guide 16
Select TIPS All Select TIPS All Select TIPS Image Tableau Slice, Defocus Slice, Defocus Option Win/MacHREM User Guide 17
TIPS Atom Overlay Setup NOTE File Print Win/MacHREM User Guide 18
SnO2 1. SpotBMP 2. Data SnO2test.DF.DF 3. Generate Win/MacHREM User Guide 19
4. Show Index Spot Shape Peak Generate 5. SpotBMP File Exit (Quit) Win/MacHREM User Guide 20
MultiGUI ImageBMP MultiGUI Output Control Export Data for Gray Scale Map.AUX NOTE ImageGUI.AUX ImageBMP AUX Image Selection Win/MacHREM User Guide 21
Potential Wave Function S how Generate Win/MacHREM User Guide 22
SpotBMP DFOutGUI 1. DFOutGUI 2. Data SnO2.WS3 NOTE MultiGUI SnO2test WS3 Default.WS3 3. File Save As... 4. SnO2test Win/MacHREM User Guide 23
TIPS.WS3 5. File Execute DFOUT.EXE Execution completed. Congratulations! Normalized Kinematical scale TIPS: Kinematical Structure Factor Output Range Win/MacHREM User Guide 24
[-π, +π] π/2 NOTE WinHREM Input/Output MacHREM MacHREM File Edit File Save Print TIPS File Exit Windows Command +. Mac OS File Exit NOTE MacHREM MacHREM 6. DFOutGUI File Exit (Quit) Win/MacHREM User Guide 25
ImageBMP ImageBMP NOTE Image Tableau Shift Win/MacHREM User Guide 26
NOTE Image Tableau MultiGUI SnO2 1. MultiGUI 2. Data SnO2.WS1 SnO2 3. Options ModelView TIPS Win/MacHREM User Guide 27
a, b, c TIPS Projection Control Win/MacHREM User Guide 28
TDS TDS Debey-Waller factor TDS MultiGUI Edit Preferences Preferences Atomic Scattering factor Weikenmeier-Kohl Factor Include TDS absorption CIF MacHREM/WinHREM CIF (Crystallographic Information File) Import/Export Win/MacHREM User Guide 29
NOTE MacHREM/WinHREM CIF MacHREM WinHREM CIF Import/Export MacHREM WinHREM NOTE MultiGUI Atom Parameters Edit Export Atom Parameters Import MacHREM WinHREM MacHREM/WinHREM K. Ishizuka: Multislice Formula for Inclined Illumination: Acta Cryst. A38 (1982) 773-779 <hk0> <hk0> MultiGUI Edit Preferences Preferences Crsytal Setteing <110> I (a,b,c) a a II, III, V VI <100> b a II V Win/MacHREM User Guide 30
NOTE MultiGUI MacHREM/WinHREM 10 MultiGUI MultiGUI Atom Parameters Edit Import Options DIFFUSE TIPS OK Win/MacHREM User Guide 31
File File Execute DIFFUSE DIFFUSE.EXE Execution completed. Congratulations! NOTE WinHREM Input/Output MacHREM MacHREM File Edit File Save Print TIPS File Exit Windows Command +. Mac OS File Exit NOTE MacHREM MacHREM MultiGUI File Exit (Quit) ImageBMP.ED ImageBMP.ED Win/MacHREM User Guide 32
ImageBMP Show Generate Win/MacHREM User Guide 33
Win/MacHREM 1. GUI 2. 3. File Save As... NOTE 4. 5. File Save Win/MacHREM User Guide 34
1. GUI 2. Default Untitled 3. 4. File Save As... Preferences GUI Preferences Preferences Units, Defocus sign Preferences GUI 1. MultiGUI ImageGUI Edit Preferences 2. Apply 3. Close Cancel Preferences Close Preferences Cancel Apply Preferences NOTE Apply Cancel Preferences Apply TIPS Close Apply Win/MacHREM User Guide 35
1 2 3 4 5 6 Units, Defocus sign GUI 1. Angstrom nm s d* s d* mrad Win/MacHREM User Guide 36
2. I c b a II 3. 4. Range Slice thickness 5. Field width Blank lines 6. Weikenmeier-Kohl TDS Debye-Waller Factor GUI WinHREM/MacHREM Default.ws1 Win/MacHREM User Guide 37
1. GUI 2. Default 3. 4. Win/MacHREM User Guide 38
MultiGUI 1 2 3 4 5 6 7 8 9 10 13 11 12 14 15 Win/MacHREM User Guide 39
1. Title 2. Cell Parameters Angstrom nm cosine cosine 3. Symmetry Operation Select Edit Select Select Space Group View Edit Elements Edit Win/MacHREM User Guide 40
Edit International Tables for Crystallography, ;. 4. Atom Parameters Import Edit Import Import Data Base MultiGUI Text Data Separator Win/MacHREM User Guide 41
Parameter Sequence None Select Edit No of Atoms Edit Edit No Name Ag C(1) O-2 x, y, z Occupancy Thermal Overall Thermal Factor Overall Thermal Factor 5. Phase Grating Setup Deviding a cell into 10 6. multislice Calculation Win/MacHREM User Guide 42
7. Acc Voltage 8. Incident Beam Direction [001] 9. Unitary Test Limit Cycle 10. Dynamical Structure Factor Range Cycle 11. Potential Distribution 12. Wave Function Cycle 13. Numerical Map 14. Half-tine Map Win/MacHREM User Guide 43
ImageGUI 1 2 3 4 5 6 8 9 7 Win/MacHREM User Guide 44
1. Title 2. Optical Parameters Spherical aberration coeff. Defocus spread Beam convergence Aperture radius position 3. Simulation Mode 1 First order/envelope 2 Second order/tcc 4. Slice thicknesses 10 5. Defocus values 20 Preference 6. Microscope Images 7. Structure Factor 8. Numerical Map 9. Half-tine Map Win/MacHREM User Guide 45
DFOutGUI 1 4 2 3 5 1. Numerical Output Normalized Kinematical scale 2. Graphical Output 3. Export Data for Graphical Application Win/MacHREM User Guide 46
4. Output Range 5. Indices of Reflections 10 2 Win/MacHREM User Guide 47
ImageBMP 1 2 3 4 5 6 7 2 Image Selection Win/MacHREM User Guide 48
Display Range pixel/angstrom 1 Angstrom Image Selection Slice All Select Defocus All Select NOTE Preferences Under-focus Image Tableau Options Win/MacHREM User Guide 49
Survey Survey Reverse Contrast Atom Overlay Setup Generate Generate Win/MacHREM User Guide 50
Image Selection Potential All Projection Wave Function All Show Win/MacHREM User Guide 51
SpotBMP 1 2 3 4 5 2 1. Display Range Radius Resolution Win/MacHREM User Guide 52
1/Angstrom 2. Display setup Type Show Index Spot shape Spot radius Background Color 3. Survey Survey 4. Slice All 5. Generate Win/MacHREM User Guide 53
Generate Win/MacHREM User Guide 54
MultiGUI Win/MacHREM User Guide 55
ImageGUI Win/MacHREM User Guide 56
DFOutGUI Win/MacHREM User Guide 57
FAQ Frequently asked Questions Q and A MultiGUI Q A 1. Atom Parameters Edit 2. x,y,z Name X Y Z Occupancy Thernmal Overall Thermal Factor 3. OK NOTE NOTE Export WinHREM User Guide / FAQ 58
Q Occupancy A Occupancy Occupancy Q... A 3 0, 0, 120 TIPS Q A Q A Q A WinHREM User Guide / FAQ 59
Q A Preferences Dynamical Calculation Range Q [011] [111] A [011] (001) [011] (011) [011] K. Ishizuka, Acta Cryst. A3 8 (1982) 773-779 Q A c [0, 0, 1] NOTE Laue Ewald TIPS t = d a+ d b+ d c 1 2 3 * * * 1 2 3 = ra + r b + r c Laue r 1,r 2 r 1,r 2 a, b 2 1 1 2 3 2 2 1 2 3 r = d a + d ba + d ca r = d ab + d b + d cb WinHREM User Guide / FAQ 60
Q A TIPS Q A Preferences MultiGUI Q A Mott f s 0. 023934{ Z f s } s ; s= sinθ λ e ()= () x 2 International Tables for x-ray Crystallography, Vol. IV Q A Q A Thermal WinHREM User Guide / FAQ 61
WORKSHEET Overall Thermal Factor TIPS WORKSHEET Overall Thermal Factor Q A sin exp θ 2 B λ _ Bragg Q Unitary test A FFT Unitary test Unitary test Unitary test Limit 1 Q A WinHREM User Guide / FAQ 62
Q A 3 Q A NOTE Q A International Tables for Crystallography, ;. x, y, z; y, x, z. Q A Q A x,y,z, WinHREM User Guide / FAQ 63
.atm Q A x,y,z WinHREM User Guide / FAQ 64
ImageGUI Q A Aperture radius) s d* 2s = d* 2s d* Q Simulation A Simulation Mode Mode Envelope TCC/Transmission Cross-coeffocient TCC Envelope Q Simulation A Second Mode First Order(envelope) Second order(tcc) order(tcc) First Order(envelope) Second order(tcc) MultiGUI Preferences Dynamical calculation/range MultiGUI WinHREM User Guide / FAQ 65
DFOutGUI Q A HOLZ/Higher Order Laue Zone Q A 0 π - π/2 Q A WinHREM User Guide / FAQ 66