The Bremen Rietveld Analysis and Structure Suite Version
Contents
1. ping cee ats mm mnm afm r uam P za gt Wan Wate Fig 4 1 The page set up run of the Rietveld window prepare a Rietveld run carefully modify or type in all necessary entries n the subpages set up run through instrumental of the main page model and report If a Rietveld run fails this 15 usually due to invalid entries in one of these pages 4 Quick guide 9 On the page set up run you usually have to check the type of raw data the program mode the background handling the divergence slit correction the profile limits to be taken into account for the refinement and the number of least squares cycles On the pages crystal and profile you can define which parameters are to be refined Note that you can add a new phase by pushing add phase In the following dialog you can choose a structure from a CIF file To select a parameter for independent refinement just left click on the small field to the right of the respective entry A flag appears in the flag field e g here a 4 156500 R the lattice constant a has the current value 4 1565 and s flagged to be refined independently during the next R etveld run Peer ee rot eet nn rn are i C FINTUEDCES td oll ef id RECS measure zd par irn pu aedem wii ul om ad shit SEM Lut gt M ER2. Origins deviating from the standard setting in the International Tables can be chosen by entering an origin shift The page range defines the range of drawing given by the crystallographic coordinates as minimum and maximum values in x y and z direction Atom coordinates are entered on the page atomic parameters Atom name x y and 7 are entered in one line and then set by pressing add to list 16 BRASS 1 0 BRASS struplo main LL g ee del select ton 4 Quick guide 17 BRASS struplo main 81 F File Edit View Extras crystal chemical calculation Window Tools Help asm esce pas Em Dae m en elelslelslall general range atomic parameters polydata distances and angles 10 gt name of centeratoms name of coordinated atoms distance min 1 53 mas 11 62 delete selected polyhedra legand name mean distance distance 1 605 0 015 calculate close frame gt 10 1 I 4 to insert a new polyhedra write data in editfields then press button add to list For edit single value mark the Field and pres Polyhedra are defined on the polydata page by entering the name of the central atom and the minimum and maximum distance to the ligands The values are changed to the mean distance and the radius around the central atom representing a sphere in which coordinated atoms are dr
3. by MESSNER AND FISCHER 2003 STRUPLO initially programmed in FORTRAN by Fischer 1985 1s completely rewritten FISCHER AND MESSNER 2003 in Delphi with extensive modi fications The program uses the BURZLAFF AND HOUNTAS 1982 routine for the derivation of the symmetry operators from the Hermann Mauguin space group symbol translated to Delphi BIRKENSTOCK J FISCHER R X MESSNER T 2003 BRASS 2003 The Bremen Rietveld Analysis and Structure Suite Zentrallabor f r Kristallographie und Angewandte Materi alwissenschaften Fachbereich Geowissenschaften University of Bremen BURZLAFF H HOUNTAS 1982 Computer program for the derivation of symmetry op erations from the space group symbols J Appl Crystallogr 15 464 467 FISCHER 1985 STRUPLOS4 a Fortran plot program for crystal structure illustra tions in polyhedral representation J Appl Crystallogr 18 258 262 Preface and BRASS essentials 3 FISCHER R X MESSNER T 2003 STRUPLO 2003 Zentrallabor f r Kristallographie und Angewandte Materialwissenschaften Fachbereich Geowissenschaften University of Bremen FISCHER R X MESSNER T KASSNER D 2000 BRASS The Bremen Rietveld Analysis and Structure Suite Berichte aus Arbeitskreisen der DGK Nr 9 VII Workshop Powder Diffraction Structure Determination and Refinement from Powder Diffraction Data Ed R E Dinnebier Deutsche Gesellschaft f r Kristallographie 2000 201 208 FISCHER
4. tas xj j ulii xi wrwrp dade Zeil Dial Dh entry tole Ras adpbal 5 d Pe li RAT sree tole bas hisin 030337 PAT BAT ampere fede aL Pee DAI 1 bazzgrrerei EE RERO serp cede LaD alpbal P d 0014 ey EE EIG enr 3 14 LaD ip OCIlLDd h Bag uua araia Libi Lals ml pee DE Cee pebeled mean u ELL Bes related Geige Las ai Fed Did bg a IM Pile Leid wiphaL SBks CHELL i l Arge vadam Ln miad ori pr rerai La epee Bed EIER big z g TH sere Pile bebi irlasim SCHEN drug relans Labret bed OI8SET FAT me IH aurrw Eile st ml D NEN ing relata eed ri xh RT m FEruplc E ZEREEI4I CT ki rzascreid grroplc z iti Fig 3 2 The project manager of BRASS You can assemble as many rietveld STRUPLO and fourier jobs in your BRASS project as you wish Simply run the related module by a double click on the respective file in the list BRASS provides the project manager see Fig 3 2 as its central managing unit types of files supported by BRASS are registered in the BRASS project here and are automati cally assigned to the respective folders which are displayed in an Explorer like tree view The predefined main folders are raw data background input parameters and output Raw data contains all registered raw data files in the Rietveld DAT format Background lists all regis tered f
5. R X LENGAUER C TILLMANNS E ENSINK R J REISS C A FANTNER E J 1993 PC Rietveld plus a comprehensive Rietveld analysis package for PC Materials Science Forum 133 136 1993 287 292 HILL R J HOWARD 1986 A computer program for Rietveld analysis of fixed wave length X ray and neutron powder diffraction patterns Australian Atomic Energy Com mission Research Establishment Research Report M112 1986 MESSNER T FISCHER R X 2003 Graphical representation of Fourier maps and grid search analyses Zentrallabor f r Kristallographie und Angewandte Materialwissen schaften Fachbereich Geowissenschaften University of Bremen RIETVELD 1967a Line profiles of neutron powder diffraction peaks for structure re finement Acta Crystallogr 22 151 152 RIETVELD H M 1967b 4n ALGOL program for the refinement of nuclear and magnetic structures by the profile method Reactor Centrum Nederland Research Report 1967 RIETVELD H M 1969 A profile refinement method for nuclear and magnetic structures J Appl Crystallogr 2 65 WILES D B YOUNG R A 1981 A new computer program for Rietveld analysis of X ray powder diffraction patterns J Appl Crystallogr 14 149 151 January 12 2004 The BRASS band at University of Bremen 4 BRASS 1 0 2 Implementation 1 Download SETUPBRASS EXE from our primary internet site at www zekam uni bremen de 2 Run the file SETUPBRASS EXE and follow t
6. on the respective item will delete it and restore the background Any deleted item can be re stored from the item list F Calculate distances and angles 4 Quick guide 15 G Light source settings H Identify any item on mouse click The coordinates will be displayed in the lower right corner of the screen The drawing can be scaled rotated and shifted using the right hand side bars The numbers 10 1 and 0 1 define the steps for rotating the drawing or for shifting it The other items are explained below Press one of the arrows to perform the action with the selected steps F shift drawing rotate drawing 10 t5 move cross system of axes rotate about x or y selected shift up down left right le selected rotate about z selected scale drawing le selected il undo redo reset to initial setting 4 3 3 Pages with editing options Creating a new file 1 e creating a new structure drawing as well as editing current data opens a set of overlapping pages with edit fields and input panels for the atomic data and drawing instructions which are described below On the page general title space group and cell parameters are entered Cell constants can be entered directly into the respective edit fields or they can be entered in one line sepa rated by a space and then set by pushing the set button Space group symbols are entered ac cording to the syntax used in the old STRUPLO
7. 44 Using the Rietveld plot VICWeE ee eet Rd 19 4 5 Displayine stored Fourier 19 1 Preface and BRASS essentials Finally the first version of BRASS the Bremen Rietveld Analysis and Structure Suite has been released BRASS is a non commercial program However its development has been sponsored partially by a grant from Panalytical Almelo The Netherlands who also gave permission to use some modules of the old PC Rietveld plus program see below for further details BRASS is designed to perform quantitative qualitative and structural phase analyses based on powder diffraction data and crystallographic structure models It is the main target of BRASS to provide a common platform for tasks which are often designated stand alone programs This is especially true for the Rietveld analysis along with the display and manipu lation of structural models The program package BRASS can be downloaded from the home page www zekam uni bremen de of the crystallography group at university of Bremen It should be noted that the program has been developed for our internal use and therefore its usage at external sites will not be supported However any useful hints and relevant information on bugs and any suggestions for improvements will be appreciated We shall put a bug report on our home page as well as the latest information on program modifications The release of BRASS was delayed several times in order to make the pro
8. N program written by WILES AND YOUNG 1981 and extensively modi fied by HILL AND HOWARD 1986 and FISCHER ET AL 1993 who programmed the PC Rietveld plus package distributed by the X ray equipment supplier Philips Analytical 1 melo which is now Panalytical The company granted permission to use the codes for a free ware version and sponsored the developments The well established code has been modified again and extended extensively BIRKENSTOCK FISCHER AND MESSNER 2003 The latest developments are At first a reformulation of the traditional Pseudo Voigt profile function according to THOMPSON COX AND HASTINGS 1987 in order to be able to separate instrumental and sample contributions to the profile Secondly the consideration of anisotropic sample effects using the Pseudo Voigt function 1 e anisotropic strain according to STEPHENS 1999 and a simple model for the description of anisotropic average crystallite dimensions Another version of the program kernel described by FISCHER MESSNER AND KASSNER 2000 with extensions written by Dethard Kassner Glashutten Oberems is not yet released and distributed The numerical part of the FOURIER program is based on Allan Zalkin s FORDAP Fourier program Lawrence Berkeley Laboratory Berkeley CA in its version modified by James A Ibers Northwestern University Evanston IL The current version including the 2D and 3D graphics for the representation of the Fourier maps has been written
9. U BRASS The Bremen Rietveld Analysis and Structure Suite Version 1 0 5 User Manual Zentrallabor f r Kristallographie und Angewandte Materialwissenschaften Fachbereich Geowissenschaften Klagenfurter Strafe University of Bremen D 28359 Bremen 1 Birkenstock Fischer D Kassner Th Fachgebiet Kristallographie Geowissenschaften University of Bremen Germany January 2004 Preface and BRASS es ht 1 Trl Pen OPE OTI os VD een 4 General organization of DRAS Sessera e E TENONS Aa 4 QUIC KO E E E E 4 4 Creating Opening a project and using the project 7 42 d RIetyeld JO Dips Ks 7 4 2 1 Using an existimo Rietveld mput Ile aaa 7 4 2 2 Creatie 4 new Rietveld tot t PR REPRE MEI ot i ttes 8 4 2 3 Pre arin a RAC Cy CU tun ansehen 8 4 2 4 RIC Ve TUN 11 4 2 5 Displaying a structure model from the Rietveld 13 4 2 6 Calculating and displaying Fourier 14 4 2 7 Calculating and displaying grid 14 4 3 bunmed S rRUPEO 20093 Job nee a a vba eate l4 4 3 OEM OF credite ee ee Euch 14 4 3 2 ere etn eee te 14 4 3 3 Win edit ODLHODS lun ates 15
10. ading C group A further layout The page enhanced must be used to define the only polyatoms outline settings single color mode colored grey close frame Description of the other options will be added soon 4 Quick guide 19 44 Using the Rietveld plot Viewer The Rietveld plot viewer is used to display Rietveld PLT files which are stored in your file system without having to run a current Rietveld job in advance You can open up to Akt hier weiter Thomas fragen wieviele diagrams e g in order to evaluate the quality of the refine ment obtained after different steps ILE ra ee eee ee per TIRE d EH REP add OCT m Er wis 8 4 pen s THE gt Fame Hi D E 45 Displaying stored Fourier maps In the Fourier window you can e Display an existing Fourier maps when opening a BFO file e Display a freshly calculated Fourier map called from the Rietveld window page set up run of main page model and report see 4 2 6 e Perform and display the results of a fourier calculation Note that the fourier calculation is always based on the current file riet fou On the page cell data you see the basic input for the calculated map see fig below On the pages difference diagram based on Fc diagram and based on Fo diagram the respective Fourier plots are displayed
11. awn The crystal structure is displayed after pressing 2 18 BRASS 1 0 B All attributes are modified by selecting EI gc es eene bonds On this page atoms or groups of atoms are selected to be dis ep ear 2412 atoms in 15 groups with 3 elements ane sce N played Attributes are assigned either to all atoms to special ele visible ments e g S1 to groups of atoms e g S1 1 to single atoms element To select the respective items press the pull down menu on top round atom Ms m Radius is given in the degree of rounding atoms the number of line segments used to draw a circle is set by the scrollbar Color ies or grey scale mode 15 selected by the two radio buttons If color agree PES mode is selected the colors are set by the three scroll bars close frame Bonds are defined by entering the minimum and maximum values for the interatomic dis tances between neighboring atoms Color and size can be selected using the scrollbars The attributes for polyhedra can be selected for all polyhedra for 5 atoms A bonds f polyhedra enhanced gt selected polyhedra groups or for single polyhedra as described for the atom settings ge E All atoms drawn as spheres but not belonging to a polyhrdron can delete all none polyatoms V outine be deleted by pressing _deetealnone polatoms The check boxes define the sh
12. culation of strain and crystallite size values in the output file 1s based on this assumption TET TS PECES ETE M mid Um gam mde md af lis juu niemei iru ii de ru weis Lohr ab ger tal am sd i iE 7 pom rer 24 smoca apran diruta gael arch s t Fa Ci Ln En da iud nx qe sm ose 1720000 Fe en en u 313 ET DuewcmOns ere er nm gonna acha jew a Ub T IB du doom mou m arm been ka Fig 4 4 The page instrumental of the Rietveld window On the page instrumental either select or type in the appropriate values Note that some of these values are used for the calculation of correction factors due to over irradiation of the sample goniometer radius divergence slit aperture width of dimension of respectively absorption u R or tcd goniometer radius wR is the product of the samples linear absorp tion coefficient and the inner radius of the capillary d 1s the thickness The latter two only apply if transmission geometry was used 1 either with a capillary or a flat sample The for mer one only applies for Bragg Brentano geometry 4 2 4 Performing a Rietveld run The Rietveld job 15 controlled by the Rietveld pr
13. el and report check calculate fourier for rou tine preparation of the Fourier input file during a Rietveld refinement Then select a phase from the drop down list 40947 LaB6 v and push the button start fourier to run the Fourier calculation This invokes the opening of the Fourier window Please follow the n structions of part 4 5 to learn about the use of the Fourier window 4 2 7 Calculating and displaying a grid search Not accomplished yet 43 Running a STRUPLO 2003 job 4 3 1 Open or create a file To open a structure push STRUPLO accepts three input data formats 1 The new for mat within BRASS file extension bst written by the user interface 2 The old STRUPLO format of the input file file extension str and cif files However saving and exporting data 1s always 1n the internal bst format To create a new structure drawing choose the button 4 3 2 General tool bars Graphical items can be switched on and off using the tool bar 81 5 4 unit cell out lines atoms bonds polyhedra system of axes alb Sj l v A C D E F G H I A Print current drawing not working properly on some systems use B instead B Export current drawing to a bitmap file Enter resolution in the pop up edit menu C Set attributes see above D Search a certain position in the structure drawing E Delete single items atoms bonds polyhedra by selecting the check box Mouse click
14. eters as well as the refineable profile parameters Among the displayed parameters these things may not be self evident e M FWHM is the multiple of the full width at half maximum It defines the range within which each single reflection is calculated as M FWHM Enlarging the value in creases the computing time A too low value will yield abruptly cut tails of the calculated reflections to be checked in the graphics page which may introduce aberrations to the calculated parameters e Fora smooth background you will usually not need more than three or four of the back ground parameters Use e g Bo and Alternatively you can use the background handling by hand in which case you a have to choose the appropriate option on the set up run page and b have to set background points on the graphics rawdata page e The new Pseudo Voigt function see set up run page is designed to separate the instru mental from the sample contributions to the observed reflection profiles Since during a 4 Quick guide 11 refinement there 1s a strong correlation between some of the instrumental and the sample parameters you cannot refine parameters of these two groups at the same time It is rec ommended to refine only the instrumental parameters for a profile standard sample and use these as fixed input values for other samples which have been measured under the same conditions For these only sample parameters should be refined The cal
15. gram more robust and stable running for external users who do not know how to get around the numerous pitfalls The set up of the current short description for the program handling of BRASS was responsible for the latest delay we simply forgot to write it earlier It is now included in the program package as a preliminary users manual It will be extended extensively in the near future whatever near means in this context As usual about 90 of programming time is consumed for the last 10 of finishing debugging and documenting the program So we are sending our apologies to all those who are waiting already for a long long time that BRASS becomes available The program package BRASS consists of several modules most of them programmed in Delphi except the Rietveld kernel and the Fourier calculations which are written in FOR TRAN More than 50 of the code 1s completely rewritten or programmed from scratch the rest 15 based on extensively modified codes of earlier versions It should be noted that all tis free of charge for all interested users but it must not be resold to third parties 2 BRASS 1 0 f those authors who wrote some initial codes or contributed to some modules of the programs deserve a big share of the credit attributed to BRASS The Rietveld method was introduced by RIETVELD 19672 1969 originally written in ALGOL RIETVELD 1967b The program kernel used in BRASS can be considered a deriva tive of the FORTRA
16. he instructions given during the setup dia log 3 General organization of BRASS On startup of BRASS you see the screen given in Fig 3 1 The general organization is indi cated by the displayed description boxes Note You can perform any action while the start up information window is visible for a few seconds Ji FER E TEIL ndi mjaz mi 7 Fig 3 1 BRASS main window after program start up From the menu you can start all available actions The commands from the menus file job and window are accessible by specidfied buttons of the project managing bar The BRASS working space contains one or more job windows The job window project manager 1s always 3 General organization of BRASS 5 visible and you cannot close it The job windows rietveld rietveld plot viewer STRUPLO and fourier are only displayed if the respective job has been started by either a job command or one of the buttons in the project managing bar These latter windows may be closed and re opened at any time A STRUPLO or a rietveld plot viewer job can be started any time without having opened or created a BRASS project in advance I e you can simply run a STRUPLO or a riet veld plot viewer job right after the startup of BRASS Performing a rietveld or a fourier job 1s only feasible after you have created or opened a BRASS project Standards In palh DE Sage ae ses AKT BAASS ost manach
17. iles which are generated during a Rietveld job when the background subtraction is per formed by hand 6 BRASS 1 0 B Input parameters has subfolders for rietveld STRUPLO and fourier All input files are managed here Furthermore for a rietveld job it 1s shown which raw data and background files are associated with an input file 1f so defined by the user This feature allows using the same raw data and or background file for different Rietveld jobs e g to compare the impact of different input models or different refinement strategies on the respective results Output 1s subdivided into the same subfolders as input parameters Currently there 1s no need to register any output files though since in this version no viewers are linked to the various types of output files This 1s an option for future developments 4 Quick guide 7 4 Quick guide 41 Creating Opening a project and using the project manager After the startup of BRASS you may either create a new BRASS project or open a supported file 1 e a BRASS project file BPR a STRUPLO input BST a Rietveld plot file PLT or a Fourier file Akt hier weiter Thomas nach Dateiendung en fragen To create a new project simply choose New from the file menu or press the button new in the project managing bar By pushing create in the following dialog create new project the project manager displays the predefined BRASS project structure Alternatively you can open an exist
18. ing BRASS project file type BPR by selecting open from the file menu or by pushing the button open in the project managing bar You can also open an existing BRASS project by a double click on a BPR file in your Windows Ex plorer Now you can proceed by either running one of the BRASS jobs where you can open the respective single files or by directly adding supported files to the project For the latter click on in the project tool bar Now you can choose any supported file from a common Windows open dialog When e g choosing a DAT file BRASS assigns it to the folder raw data and then asks you to open background data and an input file if you have any If you want to remove a specific entry from your project just select the entry in your project tree and then push the button Hf in the project tool bar Note This action does not delete the selected file from your hard disk In order to run a BRASS job which 1 related to a specific file in your project simply perform a double click on the respective entry in your project tree E g a double click on a NP file entry automatically opens the Rietveld window a double click on a BST file en try invokes the STRUPLO window 42 Running a Rietveld job 4 2 1 Using an existing Rietveld input file Follow the instructions adding supported files to the project in 4 1 in order to add an ex isting INP file to your current project In the following dialog you are asked t
19. inis IP d blast pore mni 1 wel bree tert TES i TEHNY 0 e emn 7 00 Bl gx NEE l n opi 1 O00 4102 0 1 0 12117 EG 25 Fig 4 2 The page crystal of the Rietveld window Note that you can add a phase by hand or from a CIF file by pushing add phase If you wish to set a hard constraint on a parameter i e to fix the dependent pa rameters change by a factor to the change of an independent parameter first drag and drop the independent parameter and then the dependent parameter to the table of constraints For most parameters you are then asked to enter the factor which relates the changes of the de pendent parameter to the changes of the independent parameter This yields a D flag next to the dependent parameter and a new entry in the table of constraints To delete a constraint 10 BRASS 1 0 select the respective line in the table of constraints and then choose delete selected row from the context menu fail bid rta mari Iberis red iih PT a eco Fl bi hea poral resp RL Ud Md Ga 1 Frrimra mem R CIE AT Miam E Site L i i Fig 4 3 The page profile of the Rietveld window On the page profile you find some global refineable or fixed param
20. o open related DAT and BKG files if you wish to do so 8 BRASS 1 0 Note It is not recommended to open the Rietveld window first and open an INP file from within the Rietveld window though this option is still available in this version 4 2 2 Creating a new Rietveld input file To create a new Rietveld INP file open the Rietveld window from the job menu or by pushing the respective button in the BRASS managing bar Then push the modules new inp button to display the related dialog where you have to type in a new name for the INP file After that you may select a raw data file type DAT and a BKG file to be related to the newly cre ated INP file If you do not choose a DAT file you can only run the Rietveld calculation in simulation mode i e the refinement of parameters 15 disabled 4 2 3 Preparing a Rietveld run The main page model and report of the Rietveld module supplies all necessary dialog ele ments to define the Rietveld input model of which selected parameters are to be refined To lei E sa ceri pii crural ome Ge mh MT gt ua e yen IE skim gt EXE Ed A TT CC ETE EU E ne u PT alik oma IF c isi rai ai ups iria Padi omi rmm Pres ra m 18 check rem Ej ocior inam ie n 1
21. ocess bar save inp calculate pre v1 e Ka get new ei post 01 EE b alphal 5td 0308219 v0 b alphal Std 0309219 nl 12 BRASS 1 0 Experienced Rietveld users know well about the problem that after a bunch of refine ment steps you may have run into some false minimum or the refinement diverges and you are possibly not able to restore your previous work BRASS provides full user control to save versions of your input file at any time you wish and automatically records some information on certain user actions In order to keep a clear track of the course of your refinement we rec ommend to follow the following procedure l 2 2 a comment on the next refinement step to the page report Apply any change to the input model that you need to prepare the next step Push save inp to save your changes to the current INP file Push calculate to run the Rietveld refinement Now the program switches to the page refinement progress see below of the main page evaluation of results Here you are informed about the progress of the last refinement step with respect to residuals values and convergence If convergence has been achieved 1 max shift esd the largest ratio Ap ESD p is lower than the user defined convergence criterion see set up run on page model and report you are informed by a green bar If convergence has not been achieved but no fatal error occurred
22. s recommended procedure are After the refinement you have a full report on every step of the refinement More important If the refinement crashes or you be lieve that you should follow a different strategy from a specific former step you can easily go back to this specific step and do so Just select the respective version number from the list of pre versions vXXX LaB6_alphal 5td_030821d_v0 or from the list of post versions nXXX La b alphal Std 0506219 n 4 2 5 Displaying a structure model from the Rietveld input While the rietveld window is open push the drop down button in the project managing bar in order to view a list of options for starting a STRUPLO job e g see below Alterna tively on the page crystal on main page model and report push the button send to struplo to open STRUPLO Then follow the instructions in part 4 3 to display and manipulate the structure model of the chosen phase OUT files provide the full report on all cycles of the last Rietveld run PAR files contain the numerical val ues of refined parameters and some other quantities for all cycles of the last run PLT files contain the result ing Rietveld plot PKS files list the positions of all reflections of all phases NRF files also contain all reflec tions but with additional information on each reflection 14 BRASS 1 0 4 2 6 Calculating and displaying Fourier maps On the page set up run dialog of main page mod
23. see fig below You have a number of options to ma 20 BRASS 1 0 f nipulate the type and the appearance of the plots by the Fourier tool bar and the settings on page set levels On the right hand side note the list of sections that have been calculated and that can be flicked through in a very fast manner E pico re dk ihm od m Fr temor Fn digan ets i T O NE ea pus pul Me Ium io EM 2 JD 6 6 B pyYly rr 1g meu cs ggg uu A N E Lr pgp TE iii nmam a peu ee 8 pe 022 ots 1 44 H E fia TEE 9 1 m Eu e 30 12x M J j LIE LI LT D m re 020 us E 27 A um 1 DA im LLLI ED mel ii wa I HE i E i 042 1 t 044 n jm Liz 1 er EN DAE all Ske a rm cm ETT be O62 21 ES fea Bs Ss I EXLI 3 ea ts i m s le fr ee EM IB ZT ZHORGDEDOOREEZ 8 ODODIOOEJOD QI DCIZOHIOTIEQIBDCISIZOOMDOIEGIBDIRITEMOUNOXEDATAZEAREASQAR ER TE
24. then you are informed by a yellow bar If a fatal error occurred during the Rietveld run you are informed by a red bar In the latter case carefully check your input values and restart BRASS te bm mede i 2 LE RC Ejus rau mme uu eee rodeo rri Im E LEA Change of the parameter p in the last cycle of the current Rietveld run ESD estimated standard devi ation calculated from the diagonal elements of the inverted least squares matrix 4 Quick guide 13 5 Check the results of the refinement for plausibility Use the pages evaluation of re sults graphics observed and calculated and possibly STRUPLO 6 Ifthe refinement was successful push 9 016 to save the status of INP file as it was before the refinement 1 the pre version Note that the version no vXXX varies after each push 7 If you wish to accept the changes from the refinement push get new to overwrite the current INP file with the new values 8 Ifthe refinement has converged push post niel to save the updated version of your current INP file 1 e the post version In addition the files OUT PAR PLT PKS and are saved with the same version number Note that version nXXX varies after each push b If the refinement has not converged Repeat steps 5 and 7 until convergence has been achieved and then push past nt al The merits of thi
Download Pdf Manuals
Related Search