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User`s Guide - HREM Research

1. Before using Win MacHREM If you are not familiar with routine operations of Windows Macintosh such as a clicking double clicking or dragging the mouse a menu selection a file open close procedure and so on please consult the user s manual come with your computer for getting acquainted with Window GUI before using Win MacHREM M Win MacHREM User Guide 6 installation Installing WinHREM WinHREM is distributed in CD ROM or on line The software should be installed into the hard disk by following the standard procedure for a software installation Insert the CD ROM into the CD drive and find an appropriate folder of your language Open the folder and execute manually by double clicking the Setup exe files in the WinHREM 2 5 folder It is advised that the WinHREM is installed into the directory folder named WinHREM 2 5 as instructed by the installer The structure of the WinHREM 2 5 folder on the hard disk which is usually created under Windows gt Program Files will be the one shown below The installer will register WinHREM application icons shortcuts under Win HREM 2 5 on the Start menu Installing MacHREM MacHREM 1s distributed in CD ROM or on line The software will be simply installed by dragging the MacHREM 2 5 folder into the hard disk If you install the software onto the OS X you have to change Ownership amp Permissions of the MacHREM 2 5 of the Get Info dialog to
2. a A 4 12 5 3 1 IL 4 13 5 3 1 3 1 4 14 15 3 1 53 1 4 15 5 3 YI 5 1 4 16 5 3 1 1 3 5 IST 4 1 5 3 1 3 5 1 4 18 S 3 1 3 5 1 4 19 5 13 1 3 1 4 5 20 5 13 1 3 1 4 5 FK FILE OUTPUT FOR THE PAGE 0 INDEXES 0 0 0 1 0 2 O 3 0 4 NOTE The progress of calculation is displayed in Input Output window for WinHREM and MacHREM window for MacHREM This window has the fundamental menus such as File and Edit and you can Save or Print the content of the window from the File menu TIPS The program can be terminated by Exit command from the File menu or clicking the close button Windows or by pressing Command Mac OS The program can be closed by Exit command from the File menu or clicking the close button Windows or pressing the Return key at the last line of the window Mac OS 6 Toterminate DFOutGUI select Exit Quit from the File menu Win MacHREM User Guide 25 Survey image Intensity Electron micrograph images or wave functions displayed by using ImageBMP will be surveyed quantitatively as explained below Intensity profile along the specified line drawn on the image can be displayed and surveyed quantitatively Intensity on a gray
3. 4 Change end points left input boxes of a and b of Display Range to two 2 5 Click Generate as before You will get a gray scale image of 2 x 2 unit cells as shown below eee I File Edit 6 You can save each gray scale image by choosing Save from File menu if you want to Use the Save command of each gray scale bit map window in the case of Windows OS and the Save command of application worksheet window in the case of Mac OS You can also print each gray scale image by choosing Print from File menu 7 Close each bit map window by choosing Close from File menu If the gray scale image has never been saved a dialog for confirming your action TIPS You can avoid this confirmation dialog when you close the window while pressing the Shift key 8 To terminate ImageBMP select Exit Quit from File menu NOTE The default file name of an EM image is Sample name_slice number defocus bmp If you want to use the layout utility ImageTableau to make a two dimensional table 1f 1mages according to the slice and defocus please keep information on the slice and defocus in this Win MacHREM User Guide 16 format in each file name To obtain an image at other slice and or defocus select a slice number and or defocus value from the Slice and Defocus pull down menus These pull down menus show all possible selections on your data set Image Selection alice 10 m Det 1
4. Read amp Write and click Apply to enclosed items The structure of Win MacHREM folder Data Input output data Utilities GUI Output Utilities WinHREM MacHREM Programs Programs for numerical calculation Resources Resources used by Utilities Documents Manuals Win MacHREM User Guide 7 Windows Installing User Key Driver NOTE If you choose a USB key follow this procedure without the USB key Installing User Key Driver 1 Insert CD ROM into the CD drive 2 Execute hdd32 exe within HASP4Driver Folder 3 Continue installation by selecting Typical from Setup type A driver corresponding to your Operation System will be installed Installing User Key Simply plug your USB key into an USB port Your computer needs not to be restarted If your user key is not recognized the software will run as a demonstration version Macintosh Installing User Key Driver Installing User Key Driver 1 Execute askusb Installer 1 1 4 within HASPDriverUnifiedlnstaller folder A driver corresponding to your Operation System will be installed 2 Restart your computer Installing User Key Simply plug your USB key into an USB port Your computer needs not to be restarted If your user key is not recognized the software will run as a demonstration version Win MacHREM User Guide Let s Start Tutorials How use GUI for Data Input By using three graphic user interfaces GUIs the re
5. SnO2 test calculation in the Title field Choose Save As from the File menu Save the new data as SnO2test in the save dialog appeared Please consult your computer manual about how to save your file TIPS An extension WSI will be added automatically Thus you may not need to specify the extension Next we calculate the scattering amplitudes by using the data crested above 6 Choose Execute Multislice from File menu Win MacHREM User Guide 10 Edit Help Open Ctr 0 Import GIF Export CIF Save 5 Execute Multislice Execute DIFFUSE Execute GBED Execute STEM Exit The program multi exe that calculates the scattering amplitudes will be launched and the progress of calculation will be displayed on a separate window When an execution terminates normally you will see the message Execution completed Congratulations id MLILTLEXE File Edit Window PA Input Output SUU 450 450 600 BUU fall 90 300 900 1 050 1 050 1 200 1 200 1 330 1 390 1 900 Execution completed Congratulation NOTE The progress of calculation is displayed in Input Output window for WinHREM and MacHREM window for MacHREM This window has the fundamental menus such as File and Edit and you can Save or Print the content of the window from the File menu TIPS The program can be terminated by Exit command from the File menu or clicking the close button Windows or by pressing Comm
6. Ch Don Slice Peak ice 20 Spot Radius hooo points Iti Generate Background Black Positive om Color White Negative The title of the data and its projected two dimensional cells and the number of sampling points will be shown at the top part of the window 1 Display Range 6 Radius The diffraction area to be displayed will be specified by its radius in 1 Angstrom from the center The displayable area that is outputted by the dynamical calculation program is indicated below the box e Resolution The resolution will be specified by a number of pixels per 1 Angstrom An image size to be displayed will be shown estimated according to the Win MacHREM User Guide 52 resolution 2 Display setup e Type Display data type will be selected from the following list Log of Intensity Intensity Amplitude e Show Index On off the reflection index display on the gray scale image 6 Spot shape You can choose a display shape of reflection spots from either Dusk or Peak 6 Spot radius Size of each diffraction spot in pixels e Background Color White background displays an image like a negative and Black background emulates an output on a printing paper 3 Survey Clicking Survey will open a small window showing a display range Maximum and minimum values Lowy Minimum Minimum 2 17 High BOC Maximum 997 007 Cancel OK You can change the display ranges by setting n
7. output utilities Each GUI uses a window called Worksheet to assist the user to fill out the necessary data When saving Save or Save as the input data in the worksheet the GUI convert the worksheet data into the input data required by the calculation program Actual calculation is easily performed from the menu command Execute by using the converted data Win MacHREM User Guide 5 To get gray scale microscope images do the followings 1 Generate a reguired data for scattering calculation by using the graphical user interface called MultiGUI and then perform calculation from Execute command of the File menu 2 Generate a required data for image calculation by using the graphical user interface called ImageGUI and then perform calculation from Execute command of the File menu 3 Obtain gray scale images from the calculated images by using the utility called ImageBMP The output gray scale images may be arranged into a table layout Image Tableau as functions of thickness and defocus References 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 K Ishizuka A practical approach for STEM image simulation based on the FFT multislice method Ultramicroscopy 90 2001 71 83
8. printed out by using Print from File menu The displayable gray levels depend on your printer specifications A dye sublimation printer will give you a photographic grade output An ink jet or laser printer will give a gray scale output of a newspaper grade Win MacHREM User Guide 18 Diffraction Spot Pattern Display Here let s display electron diffraction patterns for SnO2 by using calculated scattering data with MultiGUI At first you have to launch a utility and select a scattering data to be displayed 1 Launch SpotBMP 2 Adata selection dialog will be opened Select SnO2test DF in the Data folder A data file for image display has DF A worksheet for setting up display conditions will be appeared E DF Then let s get some diffraction patterns 3 After setting the condition as shown above click Generate in the right bottom of worksheet After a few seconds you may get a gray scale image shown below Win MacHREM User Guide 19 20 SpotBMP File Edit PEE tia craters Ps ee tas E s i a a amp O amp mtn On Sn oy cx E TE A B one Or 4 Next uncheck the Show Index and select Peak from the Spot Shape then Click Generate After a few seconds you may get a gray scale image shown below iM sno 20 SpotBMP File Edit
9. template worksheet with other preferential settings Creating a template worksheet will follow the same steps as preparing the new data However only default data items are specified instead of filling Win MacHREM User Guide 37 out all entries To create a new data from a scratch do this 1 Launch a graphical user interface GUI for which you want to create a template 2 Select Default from the file selection dialog 3 Specify default data items 4 Save your worksheet with a specific name which reminds you that it is a template data From next time you can start with your template saved above and save your trouble by using these predefined data items Win MacHREM User Guide 38 B MultiGUI Reference Worksheet i Symmetry Operation m sno2vwsl lt Multi File Edit Help 1 Tie 2 D gt Cell Parametese a 14737 Angstrom Select 1136 4 23 mnm 3 5 4737 Angstrom Edit Elements g Angst 3166 E Atom Parameters o fo mert 4 B lan Edit Mao of atoms a EN lan Overall Thermal Factor Calculation Control 5 W Phase Grating Setup Ace Voltage 400 0 k 7 Deviding a cell into E slices Incident Beam Direction m a n 5 fi 8 6 W Multislice Calculation Unitary test til until 3n slice Limit 9 few C Append Cycle E slice Output Control 10 Dynamical Structure Factor Numerical Map 4 1 3 Range 0 Range Step Cycle slices MEUM 0 0 cc
10. 0 Display Range 1 Image Size Display Limit Height 58 pixels Lowy Minimum Width 58 pixels 2 High Maximum 12 pixels Angstrom Survey Image Selection Reverse Contrast 3 alice E Atom Overlay Setup Defocus ED Generate Image Tableau Options The title of the data and its projected two dimensional cells and the number of sampling points will be shown at the top part of the window For Data from Dynamical Scattering Calculation Image Selection Potential n Wave Function Show Amplitude Win MacHREM User Guide 48 For EM Image Intensity Data 1 Display Range The range of display will be defined in terms of unit cell 2 Scale pixel Angstrom The scale will be specified by a number of pixels per Angstrom Total numbers 01 pixels Height and Width to be displayed will be shown estimated according to the scale 3 Image Selection e Slice The specimen thickness slice number for an EM image to be displayed will be selected from the slice list When you select All images for all slices in the list will be generated one by one When you choose Select a dialog where you can select individual image will appear e Defocus The defocus value for an EM image to be displayed will be selected from the defocus list When you select All images for all defocus values in the list will be generated one by one When you choose Select a dialog where you can select indi
11. 0 efocus zu Select Image TableaJAll When you choose Select at Slice or Defocus you will get a following dialog where you can select the slices or defocuses that you want to display m Slice Selec Cancel TIPS If you choose All or Select from Slice or Defocus pull down menu EM images for all or selected slices or defocus values will be displayed in seguence TIPS If you choose All or Select from both Slice and Defocus pull down menus EM images for combinations 01 all or selected slices and defocus values will be displayed in seguence TIPS If you click Image Tableau check box the selected images will be displayed in a table layout in terms of Slice numbers and Defocus values In the example below all the calculated images were displayed You can specify the way of layout of slices and defocuses as well as gaps between each image in the dialog that will appear when you click Option button see Application section for more details Win MacHREM User Guide 17 B SnO2test ImageBMP X Image Selection Slice All Defocus AI zi Image Tableau Options TIPS If you select Atom Overlay check box a colored circle specific for each element will be drawn at each atom position as shown below The size of the circle and its color will be modified with a dialog that will appear when you click Setup button NOTE The gray scale image can be
12. 2 1 94 193 0 85377 0 58 0 00000 0 00 0 11292 2 73 0 00000 0 00 0 00302 0 50 z0 0 82907 81 0 00000 0 00 0 10737 2 85 0 00000 0 00 0 01224 1 21 TIPS The kinematical structure factors scattering amplitudes used in potential calculation will be displayed when you set a starting slice to zero in Output Range section In the graphic chart the magnitude of amplitude is displayed in log scale Win MacHREM User Guide 24 0 J QY 71 amp UNP to display a wide range of data On the other hand the phase is displayed between 7 You may note that this phase is shifted by 17 2 to be consistent with the phase of kinematical structure factor 1 DYNAMICAL STRUCTURE FACTORS BASED ON MULTISLICE METHOD 48888502 BEEE E WAVE LENGTH 0 03701 MAX INDEX 16 16 OUT PUT SLICES ARE FROM TO 9999 BY 1 0 SYMBOL 1 gt INDEX 0 0 SYMBOL 2 gt INDEX 0 i1 SYMBOL 3 gt INDEX 0 2 SYMBOL 4 gt INDEX 0 3 SYMBOL S gt INDEX 0 4 AMPLITUDE LOG PHASE 3 2 1 0 PI 0 1 5 3 T l 4 5 Z 53 1 1 4 5 3 5 3 1 11 4 53 4 I5 3 1 11 4 5 3 5 5 3 I 1 ISI 4 5 3 6 5 3 1 1 4 5 7 5 3 1 1 4 5 8 5 13 1 Jn l 4 9 5 3 Lc 1 4 10 5 3 1 m 1 4 11 5 3
13. 5 To terminate SpotBMP select Exit Quit from File menu Win MacHREM User Guide 20 5 In this section some useful functions as well as advanced topics will be introduced It is not necessary to read through all the topics at the first time You may want to study each topic when you need to use it Display Model Potentials or Wave functions Model potential distributions or wave functions within the sample which were calculated with MultiGUI multi exe will be displayed as gray level images by using ImageBMP To display them 1 Execute a calculation with a check on corresponding Export Data for Gray Scale Map in the Output Control section of MultiGUI The display data will be saved in a file with AUX extension NOTE The file with the same extension is also used by ImageGUI to save microscope image data Therefore if you want to keep the data for later use you have to change the AUX file name to a unigue name keeping the same extension 2 Launch ImageBMP and select a corresponding AUX file The following window which you have seen for microscope image display will be open However the Image Selection section is different from that for the microscope images since the potential distributions and the wave functions are saves as complex numbers Win MacHREM User Guide 21 w onO2 AUX Image BMF File Edit Help Window Title Sr Unit Gell a ra Angstrom b 7 Bngstram angle 900
14. BASED ON MULTISLICE METHOD H HSn02 fines WAVE LEMCTH 0 03701 MAM INDEX l amp 16 DUT PUT SLICES ARE FROM l TO 9999 BY 1 NO RMALIZED AMPLITUDE AND PHASE OUTPUT SCALE TO ABSOLUTE 0 60623E 03 O l Z 3 4 1 0 99536 1 51 0 00000 0 00 0 01307 0 33 0 00000 0 00 0 00982 0 34 z 0 95159 1 46 0 00000 0 00 0 02634 0 67 0 00000 0 00 0 01941 0 55 3 O 96086 1 41 0 00000 0 00 0 03998 0 90 0 00000 0 00 0 02545 7 4 0 93429 1 36 0 00000 0 00 0 05412 1 18 0 00000 0 00 0 03656 0 97 5 0 90454 1 33 0 00000 0 00 0 06681 1 45 0 00000 0 00 0 04343 1 17 6 0 87557 1 30 0 00000 0 00 0 08393 1 71 0 00000 0 00 0 048785 8 7 0 84965 1 29 0 00000 0 00 0 09920 1 95 0 00000 0 00 0 05245 1 539 8 0 52997 1 28 0 00000 0 00 0 11414 2 15 0 00000 0 00 0 05444 1 51 9 0 81833 1 28 0 00000 0 00 0 12815 2 40 0 00000 0 00 0 05461 3 10 0 51555 1 27 0 00000 0 00 0 14053 2 61 0 00000 0 00 537 2 26 ll 0 52059 1 26 0 00000 0 00 0 15057 2 80 0 00000 0 00 0 05130 2 49 12 O 83222 1 25 0 00000 0 00 0 15757 2 95 0 00000 0 00 0 04773 2 75 13 0 84674 1 22 0 00000 0 00 0 16100 3 13 0 00000 0 00 0 04313 2 97 l4 0 86134 1 18 0 00000 0 00 0 16047 2 99 0 00000 0 00 0 03758 3 07 15 0 57312 1 13 0 00000 0 00 0 15559 2 56 0 00000 0 00 0 03115 2 83 l 0 87964 1 08 0 00000 0 00 0 14757 0 00000 0 00 0 02390 2 58 17 0 87915 1 01 0 00000 0 00 0 13635 2 69 0 00000 0 00 0 01587 2 31 l8 0 5706 7 0 95 0 00000 0 00 0 12355 2 65 0 00000 0 00 O 0072
15. F Save az Execute Multislice Exit The program diffuse exe that calculates the diffuse scattering amplitudes will be launched and the progress of calculation will be displayed on a separate window When an execution terminates normally you will see the message Execution completed Congratulations NOTE The progress of calculation is displayed in Input Output window for WinHREM and MacHREM window for MacHREM This window has the fundamental menus such as File and Edit and you can Save or Print the content of the window from the File menu TIPS The program can be terminated by Exit command from the File menu or clicking the close button Windows or by pressing Command Mac OS The Output window can be closed by Exit command from the File menu or clicking the close button Windows or pressing the Return key at the end of the last line of the output Mac OS 6 To terminate ImageBMP select Exit Quit from File menu Win MacHREM User Guide 32 Display Diffuse Scattering Distribution ImageBMP can be used to display diffuse scattering distributions Diffuse scattering data is saved in a file with ED extension To display diffuse scattering patterns 1 Launch ImageBMP 2 Open a ED file with an appropriate name 3 Setup display controls According to ImageBMP instructions setup an image display area the resolution and so on and select a thickness in slice numbe
16. RIC 15 B2 b 15a C2 c P222 17 P222 1 18 Pau gt 2 18 P2 en sc 20 cass 2 C222 Jo F222 23 Bee 24 2022012201 25 Pmm 26 Pmc2 1J 2 Pec 20 Fma2 29 Peat 30 Poe 31 Fmn2t1 ge Poa oaa Fna2tl 34 35 Cmm2 36 Cmca a Goce Boa M ar mm mila Baia a razz an P4201J2 91 P4122 92 PA ee 93 P4222 94 Paila 95 P4ta2e 96 Paal2ti 97 1422 gas 401122 99 P mm 100 Pdbm 101 P4 2 om 102 P4 2 nm 103 P4cc 104 Pane 105 P42 me 106 P42 be 107 4mm 108 ldem 109 I4 C13 md 110 111 P 42m 112 P 42c 113 421 114 P4201 c 115 P 4m2 116 P 4c2 117 P 4p2 118 P 4n2 119 l4m2 E n You can see symmetry elements in the window see Edit button below appeared by clicking the View button Please confirm the symmetry elements are correct before proceeding the calculation Elements Number of symmetry elements Edit button Clicking the Edit button opens a window where you can specify arbitrary symmetry operations Win MacHREM User Guide 40 m Space Group Editor MultiDAT x 162 x 192 w 1 2 2 1 27x 192 v 1 2 z a v X Ty 7X z 101 fem 1 292 162 w iets 1722 4 b Genter of Symmetry Cancel Symmetry operations should be specified according to the conventions used in International Tables for Crystallography 6 xyz components of each symmetry
17. S2 points 32 points 6 ecosine 0000 Display Range Image Size Display Limit Height 58 pixels Lowy Minimum Width B8 pixels Hieh Maximum 1 n pixels Angstrom Survey Image Selection Reverse Contrast f Potential O W Atom Overlay Setup C Wave Function Show Amplitude Generate 3 Setup display conditions and select what you want to display Potential You can specify a slice number from O to 9 to be displayed when you have divided a unit cell into different slices up to ten 10 Wave Function Select a thickness in slice number to be displayed Show Since the potential distributions and the wave functions are saves as complex numbers you have to select a quantity to be displayed from the following list chow Amplitude Intensity Log of Intenzit Phase Imaginar 4 Click Generate to create a gray scale image Win MacHREM User Guide 22 survey Diffraction Intensity You can qualitatively compare dynamical diffraction intensities by looking a gray scale display generated by SpotBMP When you want to compare the intensity quantitatively you can use DFOutGUI To survey diffraction intensities amplitudes you have to prepare the data as follows 1 Launch DFOutGUI 2 Select SnO2 WS3 from the Data folder when the open dialog appears NOTE There is no WS3 file corresponding to the data name that we have used for the MultiGUI namely SnO2test WS3 We will create it
18. To terminate ImageGUl select Exit Quit from the File menu Win MacHREM User Guide 14 EM Image Display Then let s display gray scale half tone images that have been numerically calculated for SnO2 by using ImageGUI At first you have to launch a utility and select a numerical image data to be displayed 1 Launch ImageBMP 2 A data selection dialog will be opened Select SnO2test AUX in the Data folder A data file for image display has AUX The following window will be appeared SnO2test AUX Image BMP Sasi File Edit Help Window Title Sn02 test calculation Unit Cell a 7 Anestrom 7 Anestrom angle 900 32 points i 32 points cosine 0000 Display Range Image Size Display Limit Height 58 pixels Low Minimum Width 55 pixels High Maximum 1 n pixelssAngstrom Survey Image Selection Reverse Contrast Slice 10 m Overlay Setup Defocus E Generate Image Tableau Options Then let s get some images 3 Click Generate in the right bottom of worksheet After a few seconds you may get a gray scale image shown below This is an image calculated for the conditions corresponding to a slice and a defocus specified in the worksheet Specifically Slice 10 Defocus 500 A under focus Display Range O lt gt 1 x 0 lt gt 1 Win MacHREM User Guide 15 File Edit Next draw a wider gray scale image extended over a few unit cells
19. V2 9 MacHREM High Resolution Electron Microscope Image Simulation Programs User s Guide Contents Getting Started m Installation m Before using Win MacHREM m Installation Installing WinHREM MacHREM Installing User Key Driver Installing User Key m Let s Start Tutorials Scattering Amplitude Calculation Image Intensity Calculation EM Image Display Diffraction Spot Pattern Display Topics Model Potential and Wave function Display Diffraction Intensity Quantification Image Intensity Quantification Model 3D display TDS Absorption Data Sharing with CIF File Crystal Setting Selection otatic Diffuse Scattering calculation Win MacHREM User Guide 2 Application m Let s attack your own problem Steps to create a New Data Setting up Preferences Creating Your Template Worksheet MultiGUI Reference ImageGUI Reference DFOutGUI Reference ImageBMP Reference SpotBMP Reference Appendix m Blank Worksheet FAO About Dynamical Scattering Calculation MUItiGUI About Image Calculation ImageGUl About Scattering Intensity Output DFOutGUI oupport Update Email support hremresearch com WEB www hremresearch com Win MacHREM User Guide Getting Started In this chapter we explain the concept of Win MacHREM and how to install them Then you will learn how to use Win MacHREM M by using the attached examples Introduction High Resolution Electron Microscopy HREM becomes an i
20. a fraction Occupancy ratio of occurrence of atom normally one This parameter may be omitted 6 Thermal isotropic thermal displacement factor If you input zero or leave blank then the Overall Thermal Factor see the next parameter will be applied in the calculation Overall Thermal Factor Isotropic thermal displacement factor that will applied for each atom in the crystal If the thermal displacement factor of each atom is specified as zero or left blank this thermal displacement will be used for that atom in the calculation Win MacHREM User Guide 42 Calculation Control 5 Phase Grating Setup On off phase erating calculation Dividing a cell into box Select a number of divisions of unit cell up to ten 10 6 Multislice Calculation On off multslice calculation Until box set the last slice number New amp Append buttons select New when you start calculation or Append when you continue calculation by increasing the last slice number 7 Acc Voltage 8 Incident Beam Direction Specify an incident beam direction in term of a real lattice coordinates Ex 001 incidence 9 Unitary Test Test for the sum of scattering intensity Limit Lower limit of the total intensity A number close to one imposes a strict condition Cycle Frequency for the test in terms of slice number Output Control 10 Dynamical Structure Factor Range File output range radius of scattering amplitudes Cycle Fr
21. and Mac OS Win MacHREM User Guide 11 The Output window can be closed by Exit command from the File menu or clicking the close button Windows or pressing the Return key at the end of the last line of the output Mac OS 7 To terminate MultiGUI select Exit Quit from the File menu Image Intensity Calculation The process for the image intensity calculation is similar with the scattering amplitude calculation Before this step you must prepare the scattering data by using MultiGUI 1 Launch ImageGUl 2 Select SnO2 WS2 from the Data folder when the open dialog appears Please consult your computer manual about how to select a file NOTE There is no WS2 file corresponding to the data name that we have used for the MultiGUI namely SnO2test WS2 We will create it from now using an existing data You may create a WS3 data from a scratch by using Default WS2 TIPS The lower part of the worksheet can be accessed by sliding the window or by expanding the display area Win MacHREM User Guide 12 P MEE ER Imaget File Edit Help Title ene Optical Parameters Spherical aberration coefficient Defocus spread 50 Angstrom Beam convergence TE t Angstrom Aperture radius Inner Jo outer E t Angstrom position jo simulation Mode First order Envelop C Second order TC Specimen thichnesses slice number 10 20 Defocus values Angstrom S00 900 In this worksheet
22. appropriate data is already filled out Here let s create a new data set by changing the Title entry Input a new title SnO2 test calculation in the Title field Choose Save As from the File menu Save the new data as SnO2test in the save dialog appeared TIPS An extension WS2 will be added automatically Thus you may not need to specify the extension Next we calculate the image intensities by using the data crested above 6 Choose Execute from File menu Edit Help Open Citr 0 Save OtrlS Save az Execution The program Image exe that calculates the image intensities will be launched and the progress of calculation will be displayed on a separate window When an execution terminates normally you will Win MacHREM User Guide 13 see the message Execution completed Congratulations NOTE The progress of calculation is displayed in Input Output window for WinHREM and MacHREM window for MacHREM This window has the fundamental menus such as File and Edit and you can Save or Print the content of the window from the File menu TIPS The program can be terminated by Exit command from the File menu or clicking the close button Windows or by pressing Command Mac OS The program can be closed by Exit command from the File menu or clicking the close button Windows or pressing the Return key at the last line of the window Mac OS 7
23. ate a new data from a scratch do this Win MacHREM User Guide 34 1 Launch a corresponding graphical user interface GUI 2 Select Default from the file selection dialog The worksheet named Untitled will appear with some default data Fill out your data in the worksheet 4 When finished save your data with a new name by choosing Save As from File menu Setting up Preferences The calculation programs Solvers only accept the data with a definite format and units However you may want to use other units in your worksheet You can choose your preferred units for your input in Preferences window Moreover the Preferences hold some control data that does not depend on each sample in order to save your trouble to input these data at each time To set up the Preferences 1 Choose Preferences from Edit menu of MultiGUI or ImageGUl The following Preferences window will open TIPS The first choice of Units or Defocus sign is used in the calculation program The data specified in other units will be converted by the graphical user interface GUI 2 Change settings according to your preference Apply will change the worksheet according to the change s 3 Click Close or Cancel to close the Preferences window When Close is clicked the current settings of the Preferences will be applied on the worksheet When Cancel is clicked the settings after the last Apply will be discarded The
24. cHREM User Guide 27 Then you will get a 3D display of the Atomic model L sno File View Help Projection Control Under the regular setting the model is displayed as a projection along c axis The direction of projection is easily changed by selecting a b or c in the tool bar TIPS Tool bar Rotation Back and forth movement In plane movement Projection directions Perspective control By adjusting a slider of the Projection control the model is displayed in perspective drawing The following show an example ff 5no2 a EI File View Help Win MacHREM User Guide 28 Including TDS Absorption You can include absorption of elastically scattered wave due to thermal diffuse scattering TDS in your dynamical calculation In this case however thermal displacement parameter temperature factor Debye Waller factor for each atom in your atomic model is required When you don t know a corresponding parameter an approximate value may be specified To include TDS absorption in your dynamical calculation Launch MultiGUI Choose Preferences from Edit menu Select Weikenmeier Kohl Scattering Factor in Atomic Scattering Factor section of the Preferences dialog and check Include TDS absorption Atomic Scattering Factor f Mott Formula with Doyle Turner X ray Scattering Factor Weikenmeier Kohl Scatteriang Factor Including TOs absorption Setup other parameters and execute M
25. e ja 1 Horizontal ae 11 p Potential Distribution Wa 0 0 210 nd Numerical Map Half tone Map Potential 14 w Export Data for Gray Scale Map Range 12 Wave Function Vertical p n ome Numerical Map Horizontal 0 0 or W Export Data for Gray Scale Map Scale li Angstrom inch Cycle slices Options BED STEN Model iew 15 Win MacHREM User Guide 39 1 Title max 82 characters Type a sample name composition and experimental conditions etc as you want 2 Cell Parameters Specify cell lengths and angles The cell lengths can be given Angstrom or nm according to your preference The angles can be given in degree or cosine of the angle A mixed input of angle in degree or cosine is not allowed Input in angle is recommended 3 Symmetry Operation You can specify symmetry operations by selection one of the space groups by clicking Select or edit them by clicking Edit Select button Clicking the Select button will open the following window showing all possible space groups Select one of the space groups corresponding to your specimen The space group you have selected will appear in the box m Space Grotey Selection MultiDAT a BP B da P2 da Pet m eel Sa C2 6 Pm Ba Pm T Pb 7a B Bm Ba Cm a Bb Ja ag 10 P2 m 103 P2 m 11 FP2tl m 11a P20 m 12 B2 m 12a C2 m 13 Pg b 13a P2 c 14 14a P
26. e Function to be displayed as a gray scale image e Potential The phase grating number slice number for which a potential distribution is displayed will be selected from the phase grating list When you select All the potential distributions for all phase gratings in the list will be generated one by one When you select Projection an image obtained by summing the potentials over all slices will be displayed e Wave Function The specimen thickness slice number at which a wave function 1s displayed will be selected from the slice list When you select AH images of all wave functions in the list will be generated one by one 6 Show As the potential and wave function are saved in complex number you have to choose a quantity to be displayed as a gray scale image from a following list Show ImageBMP Menu N Edit Save Ctr 5 Copy Ctr S Saves Expand By 2 Print Ctrl F Reduce By 2 Print Setup Original Scale lose Win MacHREM User Guide 51 SpotBMP Reference Worksheet m zno2 DF SpatBMP File Edit Help Title Eno Unit Cell a 0211104 1 amp ngstrom b 02111041 1 amp ngstrom angle 90 0 32 points J 32 points J cosine O Display Range gt Radius amp ngstram Resolution 128 points 1 Angstrom Cup to 1 J Image Size 256 pixel Display Setup Display Limit 2 W Lowy Minimum Type Log of Intensity High Maximum Show Index SUF ey Spot Shape
27. equency for the file output in terms of slice number 11 Potential Distribution On off numerical map output On off file output for gray scale display 12 Wave Function On off numerical map output On off file output for gray scale display Cycle Frequency for the file output in terms of slice number 13 Numerical Map Vertical and horizontal ranges and steps for numerical map output 14 Half tine Map Vertical and horizontal ranges and scale for half tone output Win MacHREM User Guide 43 m ImageGUI Reference Worksheet m 95 Image File Edit Help 1 gt Title n02 Optical Parameters 2 Spherical aberration coefficient 090 Defocus spread ED o o0 Angstrom Beam convergence 003 Aperture radius inner outer EN Angstram position ax bx 3 J gt Simulation Mode First order Envelop Second order TOC Specimen thichnesses slice number 4 9 ko f 1 1 Defocus values Angstrom s fpo 1 f 1 1 D lt O 00 1 1 1 f 1 Output control Microscope Images Mumerical Map 8 6 Numerical Map Range Step Vertical a i 0 Horizontal gt i 0 Half tone Map Reversed Contrast Benge 4 9 Mor marized Vertical 0 0 lt gt N n Horizontal m N 0 7 gt W Structure Factor kinematical scale scale I amp ngstrom inch Export Data for Gray Scale Map Hal
28. f tone Map E Win MacHREM User Guide 4 1 Title max 82 characters Type a sample name composition and experimental conditions etc as you want 2 Optical Parameters e Spherical aberration coeff e Defocus spread 6 Beam convergence e Aperture radius 0 position 3 Simulation Mode Partial coherency will be treated by First order Envelope approximation or Second order TCC approximation 4 Slice thicknesses Specimen thickness at which EM images will be calculated will be given in terms of slice number up to 10 slices 5 Defocus values Defocus values at which EM images will be calculated will be specified up to 20 values Sign and unit of defocus will be changed by Preferences settings Output Control 6 Microscope Images On off numerical map output On off file output for gray scale display On off half tine output On off contrast reversal On Off normalization 7 Structure Factor If you select this option structure factors will be listed before image calculations for each lice data 8 Numerical Map Vertical and horizontal ranges and steps for numerical map output 9 Half tine Map Vertical and horizontal ranges and scale for half tone output Win MacHREM User Guide 45 m DFOutGUI Reference Worksheet m SsnOZ s DFO File Edit Help 1 p gt i Numerical Output Output Range 4 4 Mormarised f All slice Kinematical scale 2 D JY Graphical Output 3 v Ex
29. from now using an existing data You may create a WS3 data from a scratch by using Default WS3 The following worksheet will appear SnO2 ws3 DFOutGUI DER File Edit Help Output Range MNormarized l All slice E Kinematical scale C E iw Graphical Output ate slices W Export Data for Graph Application i Indices of Reflections 2 0 4 5 B 1 B g In this worksheet appropriate data is already filled out Some reflection indexes are already specified for each page Here let s use this data as it is Choose Save As from the File menu 4 Save the new data as SnO2test in the save dialog appeared TIPS An extension WS3 will be added automatically Thus you Win MacHREM User Guide 23 may not need to specify the extension Next we survey the image intensities by using the data saved above 5 Choose Execute from File menu Edit Help Open Ctrl 0 Save as Execution Exit The program DFOut exe that lists displays the diffraction intensities will be launched and the numerical lists and graphs for specified reflections will be displayed on a separate window When an execution terminates normally you will see the message Execution completed Congratulations The amplitude is displayed as a normalized value relative to an incident wave Normalized or as a scaled value relative to kinematical scattering amplitude Kinematical scale 1 DYNAMICAL STRUCTURE FACTORS
30. ice constants atom parameters and symmetry operations actually used in calculation Calculation of Static Diffuse Scattering Since MacHREM WinHREM can handle up to 100 000 atoms diffuse scattering due to static disorder of atom positions can be estimated by using an atomic model including static displacements of atom positions To calculate diffuse scattering due to static disorder 1 Launch MultiGUI 2 Input necessary data in the worksheet as usual Using Edit dialog of Atom Parameters of MultiGUI it may be difficult to prepare a large atomic model including static displacements of atom positions Therefore it may be convenient to read a text data file of atomic model created separately by using Import capability 3 Click DIFFUSE in the Option section at the very bottom of the worksheet Options DIFFUSE GBED STEM Model View TIPS The lower part of the worksheet can be accessed by sliding the window or by expanding the display area The following dialog will appear where you can specify some output controls specific to DIFFUSE calculation Change controls as you want and Click OK Win MacHREM User Guide 31 m DIFFUSE Parameters Output Control Numerical Map Linear Every 5 Slices mw Export Data tor Gray Scale Map Every 5 Slices E 4 Save your data 5 Choose Execute DIFFUSE from File menu Edit Help Open Ctr Import GIF Export CI
31. ndispensable tool for understanding material properties or evaluating new materials at the level of atomic resolution Due to increased demands for research and development of the new materials an image simulation acquires more importance than ever before WinHREM MacHREM is a suite of the high resolution electron microscope image simulation programs that will run on Windows PC or PowerMacintosh Concept of Win MacHREM 1 User Friendly Graphical Interface Win HREM M MacHREM M employs user friendly Data Generation Utilities based on the Graphical User Interface for Windows or Mac OS Win HREM M MacHREM M is general purpose software that can be used to simulate all the images expected from any crystal systems defect structures and interfaces Although data generation for such general purpose software normally becomes complex a novice user can easily generate his her data by using the graphical Data Generation Utilities with minimum requirements for the special knowledge 2 Reliable and Efficient Algorithm Since electron microscope images critically depend on an electron specimen interaction as well as aberrations of image forming lenses the treatment of scattering based on dynamical theory and the treatment of aberration based on wave optical theory are mandatory WinHREM MacHREM emerges from the HREM image simulation Win MacHREM User Guide 4 programs based FFT multislice technigue developed at Arizona S
32. nt beam direction of lt hk0 gt that is parallel to the surface is forbidden However when you neglect the incident surface effect most of the programs do not take into account the surface effect you can straightforwardly calculate for hk0 incidence by using a capability of permutation of crystal axes without changing a model data To permute the crystal axes choose Preferences from Edit menu of MultiGUI Then you may notice Crystal Setting on the upper right of the Preferences window as shown below Crystal setting I abc C I thea II wab C 1 tha c C Yo ieb a C WT For example in the case of 110 incidence we cannot use I a b c system since the index of the third axis c axis 1s zero However indexes of both a axis and b axis are not zero and thus we can use either these axes for the third axis Therefore we can choose one system from II III V or VI for the 110 incidence Contrary to this in the case of 100 both indexes of b and c axes are zero and thus we cannot use both of them as the third Win MacHREM User Guide 30 axis Therefore we can use either II or V system where a axis is the third axis NOTE Neither the crystal axes nor symmetry operations are permuted in the Worksheet of MultiGUI Nevertheless the selected crystal system is used in calculation and symmetry operations are transformed accordingly When you check the list output you can verify the latt
33. operation should be separated by a comma 6 Each symmetry element should be separated by a semicolon e Symmetry list should end with a period 4 Atom Parameters Atom parameters will be imported from a data file by choosing Import or compiled in the window that will appear by choosing Edit Import button Clicking the Import button will open the window to select an existing atom parameter file m Import Data lt MultiDAT C Data Base Separator Text Data 9 Spaces oo Parameter Sequence Mao Name lOcscupane Ihermal e Data Base atom parameters already saved by MultiGUI e Text Data atom parameters saved in the text format by using a text editor Select a data separator and specify the order of data items Parameter Sequence If there is no corresponding data item in the file you may use None to skip reading it Data file will be selected in the dialog that appears by clicking the Win MacHREM User Guide 41 Select button When the atom parameters are imported successfully these parameters will be displayed in the window see Edit button below No of Atoms number of input atoms Edit button Clicking the Edit button opens a window where you can compile atom parameters on the spot snQ2 mdb Multia No sequence number added automatically Name atom name including element name Ex Ag C 1 O 2 y 2 atom position in the unit cell defined by
34. port Data for Graph Application Indices of Reflections SP o ooo o Bar O CG M o N oO 1 Numerical Output If you select this option amplitudes and phases of specified reflection indexes will be listed at specified thickness slice The scale of amplitude will be selected from Normalized or Kinematical scale 2 Graphical Output If you select this option amplitudes and phases vs thickness will be displayed graphically for specified reflection indexes The amplitude will be displayed in log scale 3 Export Data for Graphical Application If you select this option amplitudes and phases data will be output as text files which can be used by a spreadsheet graph application Win MacHREM User Guide 46 4 Output Range Thickness for a list and or graph output will be specified by its range and step in slice unit o Indices of Reflections Indexes of reflections you want to check will be specified in a column up to 9 reflections Reflections in each column will be displayed graphically in the same page up to 10 pages Reflection indexes should be specified by a two dimensional index in a projected diffraction pattern Win MacHREM User Guide 47 ImageBMP Reference Worksheet For EM Image Intensity Data m onO2 AUX Image BMF File Edit Help Window Title Sn Unit Gell a 7 nestrom b 4057 nestrom angle 900 32 points 032 points cosine 0 00
35. quired data for numerical calculations are prepared by filling the window called Worksheet Fach GUI has File Edit and Help menus Please consult the references for the details of each menu Example Data Two sets of data are provided within the Data folder for exercises They are a tin oxide SnO and a complex oxide of tungsten and niobium W3sNb 13039 and their sample name are SnO2 and WNDO respectively We use SnO2 here as an example but the same steps can be applied to WNDbO Please play with WnbO by yourself later At first we calculate scatting amplitudes and then calculate image intensities The gray scale images or diffraction patterns will be obtained from the image intensities of the scatting amplitudes Scattering Amplitude calculation At first let s prepare the data required for the scatting amplitude calculation 1 Launch MultiGUI Please consult your computer manual about how to launch an application 2 Select SnO2 WS1 from the Data folder when the open dialog appears Please consult your computer manual about how to select a file The worksheet for data input will appear TIPS The lower part of the worksheet can be accessed by sliding the window or by expanding the display area Win MacHREM User Guide 9 5 SnOZws1 MultiGUI Ix Boe sae 86 00 000 7 In this worksheet appropriate data is already filled out Here let s create a new data set by changing the Title entry Input a new title
36. r to display scattering pattern Since a scattering data 18 save as complex numbers a data type to be displayed will be selected from Show list 4 Click Generate to display a gray scale map Win MacHREM User Guide 33 Application In this chapter we explain how to create your own data and the way customize Win MacHREM M by using Preferences and Templates Then you will see a detailed explanation for each data item of the Graphical User Interfaces Let s attack a problem in hand Before proceed to this chapter please get acquaintance with Win MacHREM by going through the examples of the Getting Started In this chapter you will learn how to create a new data for your own problem and then how to display your results and more Steps to create a New Data There are two ways to create a new data for your application e Update an existing data e Create a data from scratch To create a new data from an existing data do this 1 Launch a corresponding graphical user interface GUI 2 Select an existing data you want to copy in the file selection dialog The worksheet will appear with data you select 3 Save this data with a new name by choosing Save As from File menu NOTE This step is strongly recommended not to lose the existing data by an accidental overwrite 4 Then change data as you want 5 When finished save your modified again data by choosing Save from File menu To cre
37. rface d II Axes are permutated as indicated 3 Half tone output settings Level settings for character base half tone output 11 levels 4 Dynamical calculation Range Radius of Fourier space to be included in the calculation Slice thickness cell numbers to be used for the projection approximation 5 Numerical data output format Field width Number of characters including blank s Blank lines number of line feed s 6 Atomic Scattering Factor When you want to include TDS absorption using Weikenmeier Kohl scattering factor you have to specify a thermal factor Debye Waller factor for each atom as an atom parameter Creating Your Template Worksheet Graphical user interface GUI uses a worksheet for data preparation WinHREM MacHREM is shipped with worksheets Default wsl etc on which some standard values are already specified We call these worksheets having standard values as Default Template When you create a new data you can save your trouble to input these common data at each time by using the Default worksheet Moreover you can prepare the data with less effort by using the worksheet tailored for your experimental conditions For examples an acceleration voltage an output range for dynamical scattering amplitudes etc for the scattering calculation or a spherical aberration coefficient a defocus spread a bean convergence angle an aperture radius etc for the image intensity calculation You can create a
38. scale image When you move the mouse over a gray scale image created by ImageBMP intensity under a mouse point is displayed at the lower part of window with its coordinates L SnO2test_10 500 Ima X File Edit 5438 0581490 4456 NOTE An intensity value will not be displayed for an image created as an Image Tableau Profile image When you place a mouse on a starting point of a profile and drag a mouse with SHIFT key down a red line is drawn on the image When you stop dragging intensity under the red line is displayed on a separate window Win MacHREM User Guide 26 Profile 1 File Edit When you put a mouse on a line of the profile window intensity and its original image coordinates are displayed below the profile NOTE A profile image will not be displayed for an image created as an Image Tableau 3D Display of Atomic Model Using a 3D display you can check your atomic model to be used by MultiGUI Here we explain the 3D display by using a sample data of SnO2 To display an atomic model as a 3D image 1 Launch MultiGUI 2 A data selection dialog will be opened Select SnO2 SW1 in the Data folder The worksheet for SnO2 will be appeared 3 Click Model View in the Option section at the very bottom of the worksheet Options DIFFUSE GBED STEM Model Vier TIPS The lower part of the worksheet can be accessed by sliding the window or by expanding the display area Win Ma
39. se changes have no influence on the Worksheet NOTE You cannot restore the change s already applied to the worksheet by clicking Cancel In order to restore the change s on the worksheet reset the Preferences and press Apply TIPS We recommend you to verify your change s on the worksheet by clicking Apply before closing the Preferences window by clicking Close Win MacHREM User Guide 35 m Crystal setting f abc C bea icab b a 7c Beam convergence angle v so sin Gs A C dk 25 B A C mrad Fourier zpace f scsnB A Defocus sign lunderfacuz gsc2sin 07 A plus minus Halt tone gray scale control Gamma control Brightness 0 55 C Manual Dynamical calculation Range fi 5 Slice thickness fi cells Numeric output format Field width Bo Jo 4 gt Blank lines Atomic Scattering Factor 6 gt Mott Formula with Doyle Turner X ray Scattering Factor C Weikenmeier Kohl Scatteriong Factor Including TOS absorption Load Default Apply Cancel Close The first choice of Units or Defocus sign is used in the calculation program The data specified in other units will be converted by the graphical user interface GUI 1 Units Length Angstrom nm Fourier space s d Beam convergence angle s d mrad Defocus sign underfocus plus minus Win MacHREM User Guide 36 2 Crystal setting a b c Entrance su
40. tate University USA see References This is one of the most reliable and efficient HREM image simulation programs 3 High Quality Image Output Numerical data such as projected potential wave function propagating the specimen simulated image intensities could be converted into a standard image format for Windows or Mac OS Bit map or PICT and printed as high quality pictures by using Output Graphic Utilities Photographic quality images as shown below could be obtained by using a high quality printer Features of WinHREM MacHREM o Efficient algorithm based on Fast Fourier Transform FFT e Applicable to any crystal systems and symmetries for an arbitrary beam direction 6 Applicable to defects interfaces and artificial supper lattices 6 Treatment of partial coherency based on the transmission cross coefficient 6 Coherent Convergent Beam Electron Diffraction Option 6 High resolution STEM image simulation including HAADF STEM images Option Steps for Image Simulation with Win MacHREM Win MacHREM consists of three graphical user interfaces GUI for scattering calculation image intensity calculation and scattering intensity output There are also other utilities for half tone gray scale image outputs Even a novice user can easily generate input data satisfying the format required by the calculation programs and then execute calculations High quality simulated images are easily obtained by using the gray scale
41. ultislice Data Sharing with CIF MacHREM WinHREM can read write Import Export a data with CIF Crystallographic Information File format Therefore you can share crystal data lattice constants Space group Symmetry operations Atomic positions etc with other software Edit Help Open tr Ir Import GIF Export CIF Save az Execute Multislice Exit NOTE The CIF data items handled by MacHREM WinHREM Lattice constants Space group Symmetry operations Atom species Atom Win MacHREM User Guide 29 coordinates Thermal factor Occupancy MacHREM and WinHREM store atomic model data such as atomic positions with their own database formats Therefore the model data of one system cannot be used directly by another system However you can easily share an atomic model data as well as a crystal data between MacHREM and WinHREM by using Import Export CIF capabilities NOTE You can also share an atomic model data between MacHREM and WinHREM by first saving them as a text file using Export button on the Edit window opened by Edit function in Atom Parameters section of MultiGUI and then reading them using Import function of Atom Parameters Permutation of Crystal Axes MacHREM WinHREM can take account of an incident surface effect into dynamical calculation K Ishizuka Multislice Formula for Inclined Illumination Acta Cryst A38 1982 773 779 Therefore an incide
42. umbers in the boxes 4 Slice The specimen thickness slice number at which a difiraction pattern is displayed will be selected from the slice list When you select All images of all diffraction patterns in the list will be generated one by one 5 Generate Gray scale image will be generated by clicking Generate Win MacHREM User Guide 53 Edit Copy Ctr t Expand By 2 Reduce By 2 Original Scale 04 Ctr t Ctr F Print Print Setup lose SpotBMP Menu Win MacHREM User Guide m Blank Worksheet Appendix MultiGUI Win MacHREM User Guide 55 ImageGUI FERETRIUS REN EN ENG I Win MacHREM User Guide 56 NH E B gt B me EB WII B8B B it EN
43. vidual image will appear NOTE In this utility an under focus value is always positive irrespective of your defocus sign selection in the Preferences e Image Tableau Table Layout This will control the way of display of selected images When checked the selected images will be displayed in a table layout Otherwise each selected images will de displayed separately When you click Options button a dialog to setup a layout will be opened w Image Tableau EE Layout Horizontal Vertical amp Cefocus Thickness Thickness Defocus Separation ipixels Horizontal Vertical Cancel OK Win MacHREM User Guide 49 4 Survey Clicking Survey will open a small window showing a display range Maximum and minimum values Lowy Minimum Minimum 17 High BOC Maximum 997 007 Cancel OK You can change the display ranges by setting numbers in the boxes 5 Reverse Contrast When checked the image will be displayed with a reversed contrast 6 Atom Overlay When checked a colored circle will be drawn on each atom position The size and color of circle for each element will be changed in the dialog that will appear when you click Setup button Cancel OK 7 Generate Gray scale image will be generated by clicking Generate Win MacHREM User Guide 50 For Data from Dynamical Scattering Calculation In the selection you can choose either Potential of Wav

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