*** July 12, 1989 *** Ms F. Needham and Mark Holomany found and coorected an error in LATTICE (option 45) with regard to metric searches. The version of NBSSEARCH, as modified by Harlow and Johnson, had not had a file updated for the new size of the 1989 database. 1 *** July 11, 1989 *** Additional information regarding X-ray Powder Diffraction has been added to the on-line Help. A comprehensive article by Deane Smith for MSA has been included for a broad understanding of the relationship between computers and powder diffraction. These files can be accessed by entering HELP at the main XRD menu. 1 *** July 11, 1989 *** A problem, pointed out by M. Mrose, has been discovered within LATTICE (option 45). The selection on 'space group and crystal system' is confusing with regard to Trigonal, Hexagonal, and Rhombohedral since in the encoding of Hexagonal, the 'Crystal Data' editors included primitive Trigonal as Hexagonal. Dick Harlow and I have changed the dialogue with the user in the 'space group and crystal system' program and modified the output within the 'Crystal Data Determination Tables' to combine these systems into a single tabular listing. 1 *** July 9, 1989 *** While at Dupont, NAMOD was tested on a HP 7550A plotter and was found to function correctly. Their plotter has an automatic paper feed which allows plotter jobs to be stacked on a "queue". This required minor changes to the codes within NAMOD (option 36). The main difference to the user will be in better performance, with a choice of 8 colors and faster throughput. 1 *** June 30, 1989 *** Stu Kurtz, of MRL/PSU, requested an additional search criteria with the 1989 LATTICE (option 45) programs. He requested a selection on 'Z' (the number of formula units in a unit cell), so that he could retrieve all organic cells with space group P1 that have a Z=1. That search is now available and may be used in combination with all other selections. 1 *** June 28, 1989 *** Mary Mrose, of NIST, requested that the output from 'Crystal Data' (only the 1989 database in LATTICE as option 45), be presented in the same order as the 'Crystal Data Determination Tables'. Although the results are most useful for minerals, a new option allows the generation of these Tables with an alphabetical index for the current database. It is now possible to produce 'custom books' for the materials that you have selected using either chemical, physical, and/or metric searches. 1 *** June 20, 1989 *** Dick Harlow replaced two data files used with the 1989 LATTICE (option 45) programs. The error, found by Mark Holomany, was that an organic search could select inorganic phases during a chemical search. 1 *** June 10, 1989 *** Deane Smith has modified the program that solicits user options to allow the 'unit cell' to be drawn (including the atoms 'near the cell faces') within the NAMOD menu (option 36). When only cell was being plotted, or when the orientation was unusual, it sometimes became difficult to see the unit cell. This new option alleviates the difficulty by illustrating the outline of the unit cell. The routines to present the cell and contents of the cell in NAMOD have been redone to allow different atoms to be drawn by different colors on the HP 7475A plotter. The bonds and unit cell may also be represented with various colors. The choice of color representation is very dependent on user preference within our palette of available colors. The plotting done in NAMOD can now be directed to either transparencies or paper (either standard size A or standard size B). 1 *** June 7, 1989 *** Due to efforts by Dick Harlow, you can now search and select using mineral names with the 1989 LATTICE (option 45) menu. This new criteria has been added within the miscellaneous search schemes available with the "Crystal Data" file. With the addition of this new mineral name file, it is now possible to display the mineral name with the 'display of final results'. 1 *** May 8, 1989 *** As was introduced for the CDROM on March 20, 1989, the chemistry option used with the LATTICE (option 45) now has improved "logic" operations of "OR", "AND", "EXACT", "ONLY", "JUST", and "NOT". The JCPDS has completed their BACKUP of the newest PDF-2 for the CDROM, hence the new feature to write an AIDS file (discussed in the Mar 27, 1989 news) has been implemented. 1 *** May 5, 1989 *** The POWDER SUITE (option 39), discussed in the July 27 news, has again been updated by TOBY. 'LOGIC' and 'SEARCH' are quite unique in the manner in which the user interacts with the programs, and although the interaction is quite different than the other programs in the XRD system, they are extremly powerful for the analysis of powder diffraction patterns. We are having some difficulties with 'shared libraries' with this code, so if you experiemce difficulties please send a mail message to JOHNSON. 1 *** May 3, 1989 *** In response to the system managers at the VAX sites of our sponsors, we have been modifying the procedures for 'compiling and linking' the FORTRAN codes for the entire XRD system. We have renamed many of the programs and added command files to make it easier to install and recompile the entire MRL/PSU XRD system. For the user, these changes will not be noticed. 1 *** Apr 26, 1989 *** We have added additional help within the indexing menu of XRD. When you request the choice of indexing programs by entering IN at the main menu, a HELP file is now available that presents 'Suggestions on which program to use'. Since there are now 6 choices (VISSER'S ITO, GOBEL-WILSON, KOHLBECK, LOUER, WERNER, AND TAUPIN), this file presents guidelines as to what is necessary for successful indexing. 1 *** Apr 25, 1989 *** A newer version of Daniel Taupin's indexing program (option 35) has been installed replacing the earlier (Nov 9, 1988) program. This newer version has improvements for the orthorhombic and monoclinic systems, and a correction for the triclinic system. 1 *** Apr 24, 1989 *** We have added another indexing program to the collection of various routines available at MRL/PSU. This new program by KOHLBECK (option 16) complements the GOBEL-WILSON program well since the KOHLBECK program considers the orthorhombic, monoclinic, and triclinic (anorthic) cases, while the GOBEL- WILSON program considers the cubic, tetragonal, hexagonal, and orthorhombic cases. 1 *** Apr 17, 1989 *** As suggested by Helein Hitchcock, the organic function group coding (option 15) has been enhanced by software to display the following: * decoded functional groups * chemical name * chemical formula * I/I corundum * quality mark * the first 6-10 D-I pairs 1 *** Apr 14, 1989 *** Ian Williams, of MRL/PSU, noticed that the pyroelectric space groups used in one of the selection criteria of LATTICE (options 12 and 45) contained three extra space groups (number 81, 82 and 174 which are P-4, I-4, and P-6). We are now checking space groups for all selection criteria, and request that you also verify them to assist us. Ian has also given the list of piezoelectric space groups to us for inclusion within the selection criteria of LATTICE. 1 *** Apr 10, 1989 *** The organic functional group coding scheme, conceived by Harry Thielke, and implemented by Roy Garvey, Mark Holomany, and Sue Kestler has been placed on the MRL/PSU XRD system as option 15. This early version is for testing and comments. We have linked the output to the PDF-2 CDROM so that it is possible to see the JCPDS-ICDD entry for each of the 'answers'. The dialogue has been somewhat improved, but there are still improvements to be written into the code, such as 'negative elements' and/or the ability to rerun a request with slightly different requests (without having to reenter all information again). In writing the file of 'answers' into a file of *.PNUMS, we have written two additional lines of information--an identification line and your boolean request. These are purely for identification of the output. The resulting *.PNUMS can be used with JOHNSON/VAND (option 5) to build a user subfile for numerical search/match. 1 *** Apr 6, 1989 *** We have added to MATCHDB (option 44) and GMQUANT (option 6) several public databases and text files for full spectra analysis. These databases presently are: * A collection of patterns from the clay mineral database * A collection of experimental patterns for zeolite materials * A collection of simulated patterns for zeolite materials * A collection of simulated patterns for rock-forming minerals * A collection of experimental patterns for sedimentary analysis 1 *** Apr 5, 1989 *** Dick Harlow has delivered the new database for LATTICE (option 12). The older (1986) database contained 115,000 entries, while the present (1989) database contains 136,660 entries. While we are testing the software with this new database, you are requested to access it by temporarily using option 45 from the main XRD menu. The new option will not access the old CDIF CDROM correctly until a new CDIF CDROM is produced about Sept 1989. Please report any problems to JOHNSON as soon as possible since the JCPDS wants to commit this new database for an Sept 1989 release. 1 *** Mar 31, 1989 *** D. K. Smith has added to the publicly available full spectra databases, a collection of simulated patterns of 'rock-forming minerals'. This database can be accessed using MATCHDB (option 44) or GMQUANT (option 6). 1 *** Mar 27, 1989 *** As requested by A. Wims, of GM, we have implemented an feature for the VAX, which is currently available on the IBM PC, to allow a file (in AIDS format) to be written from any pattern that can be accessed using the CDROM. The comments by R. Garvey and G. McCarthy were very helpful with regard to this new feature. This new feature allows you to check any pattern in the JCPDS-ICDD file for a numerical evaluation of the data. This new feature will be added to the MRL/PSU XRD system, after the backup of the 'production version' is completed by the JCPDS-ICDD in mid-April 1989. 1 *** Mar 24, 1989 *** As requested by B. Scheetz, H. McMurdie, and F. McClune, we have updated the program used in preparing data for AIDS (option 24). The specific changes involve additional information on the 'type F card' that had been previously added at the JCPDS-ICDD Headquarters. 1 *** Mar 22, 1989 *** We have added to the MISC menu (option 26) several utility programs from Bob Snyder. These programs seem to be for single crystal analysis (such as precession, Weissenberg, Laue, or oscillation techniques) but can be used for powder work. We have updated the Alfred file conversion routines, initially discussed in the Nov 9, 1988 news, with the latest codes from Bob Snyder. These routines are accessed from the main XRD menu as option 43. 1 *** Mar 21, 1989 *** We have added another menu option to the list of indexing programs. Option 7 is the GOBEL-WILSON program which will handle cubic, tetragonal, hexagonal, and orthorhombic cases. This program will consider the first three cases by default; the orthorhombic case must be specifically requested by editing the *.GOB file. A shortened output is directed to the screen, while a longer (full) output may be saved or printed. 1 *** Mar 20, 1989 *** The chemistry option used with the CDROM has various "logic" operations such as "OR", "AND", "EXACT", "ONLY", "JUST", and "NOT". There have been difficulties with these concepts. For example, given 3 elements (Al, Si, Mg) "OR " Any ONE of Al Si Mg MUST be present in phases (other elements may be) "AND" All Al Si Mg MUST be present in phases (other elements may be) "EXACT" All Al Si Mg MUST be present in phases (NO other elements may be) "ONLY" Same as "EXACT" "JUST" Al Si Mg phases with 7 combinations (Al, Si, Mg, AlMg, SiMg, AlSi, AlSiMg) (No other elements may be) "NOT" Any phase with Al or Si or Mg is eliminated. 1 *** Mar 1, 1989 *** C. M. Foris has pointed out that the (D-I) ASCII files produced by the Philips ADP 3720 has two different formats, depending on whether the computer is a Data General or a DEC VAX. We have added a routine within the MRL/PSU file conversion routines (option 42), to convert the VAX format into our standard file (*.ADR) format. 1 *** Feb 24, 1989 *** The GSAS (GENERALIZED CRYSTAL STRUCTURE ANALYSIS SYSTEM) from LANL, written by Allen Larson and Robert Von Dreele, is being added to the Rietveld menu (option 13). This software is being used without changes, because only executable codes (no source codes are supplied) are provided by the authors. A rather extensive manual is necessary to use this software (at least the first several times). Excellent on-line help files are available within the program. 1 *** Feb 20, 1989 *** The Goehner/Garbauskas database has been updated to include JCPDS-ICDD sets 1-38. This database is used throughout the XRD system, so that it is now possible to use any active JCPDS-ICDD pattern in 'Indexing' or 'Refinement' programs. The problems with 'W' (see Nov 3, 1987 news) and 'U' (see Dec 3, 1987 news) have been solved. 1 *** Feb 6, 1989 *** We are adding a full pattern search/match menu to the MRL/PSU XRD system. This new menu, MATCHDB, (option 44) has both a graphical search/match program and a numerical search/match program. The results of possible phases from these programs are fully compatible with the 'guess' program of GMQUANT (option 6). Using any of the techniques (graphics, numerical, or guess), you first do the 'search' and then use 'match' to do the 'quant' step. This modification in the 'guess file (*.GUS)', means that older 'guess files', will not work with the new software since the new files contain fields with 'pattern shifts' and 'initial factors for renormalization'. You are required to redo the *.GUS files for older runs. 1 *** Dec 30, 1988 *** We have heard of confusion concerning the purpose of the setup option (option 1) in most of the programs. In all cases this "setup option" prepares a file that can be read by a particular program, but this file cannot usually be read by other programs without some manipulation of the data that has been entered previously. For example a file *.VIS (created by option 1 of Visser's ITO) cannot be read by Louer's or Werner's or Taupin's indexing programs without being changed to the format required by those programs. These programs require a *.LOU file or a *.WER file or a *.TAU file. If the required file does not exist, option 1 MUST be used to prepare this file. However, in programs which perform similar functions, provisions exist to eliminate entering the same data many times. For example, to index an unknown pattern you should first run Visser's ITO. The first step is to choose option 1 "PREPARE INPUT FOR THE VISSER-ITO INDEXING PROGRAM". If you create only a *.VIS file but later want to run Werner, then you MUST use option 1 of Werner to create a *.WER file. This option can read a *.VIS file and create a *.WER file required to run the Werner program. The same is true for Louer and Taupin. 1 *** Dec 21, 1988 *** A new routine has been added to GMQUANT (option 6) that allows you to copy the contents (partial or full) of one full spectra database to another database. There are VERY strict requirements as to whom can run this routine. If these restrictions present difficulties with your work, please contact SYSTEM for permission to use this routine. 1 *** Dec 8, 1988 *** The HP 7475A plotter is now operational for plots from NAMOD (option 36). The operation is due to great efforts by Eric Plesko of MRL, who is working on several additional improvements with this device such as color changes for bonds or different atoms. The additional questions necessary to request colors will be included in the set up programs for NAMOD. The use of this device is limited to MRL terminals since plotter paper is manually inserted. 1 *** Dec 2, 1988 *** A set of test data has been included with VISSER's ITO (option 2) which illustrates the use of trial 'zones' and 'lattices'. These datasets have been placed at the end of the instruction file which is available from the menu. 1 *** Nov 29, 1988 *** A newer version (Nov 9, 1988) of Daniel Taupin's indexing program (option 35) has been installed replacing the earlier (Aug 24, 1988) program. This newer release has several additional parameters, requiring that new input data be prepared (using the setup program) for this version. 1 *** Nov 22, 1988 *** Mark Holomany has modified the access codes for both PDF-2 and CDIF (CDROM) for Boolean searches on chemistry and made other changes to the entire display program for the CDROM. D. Nelson has provided editorial recommendations for improvements for LATTICE (option 12) which should assist new users in understanding the dialogue and output. We have added to JOHNSON/VAND search/match (option 5) a new menu item which will allow a display of mineral names and JCPDS-ICDD number. We have added the mineral name to the search/match output. 1 *** Nov 19, 1988 *** We have made extensive changes to GMQUANT (option 6), the most obvious being the ability to modify full spectra with corrections due to "fixed slits" and "variable slits". The other changes are editorial and operational, without basically changing the philosophical approach to this technique. 1 *** Nov 14, 1988 *** We have added a search criteria to LATTICE (option 12) for selection of entries from "Crystal Data" by year. This means that if you remember the approximate year of publication, selection on that fact can be made. We have added 'the Journal of publication' as an additional search criterion. With these concepts in mind, you could search for "All Beryllium compounds, published in the Journal of Applied Crystallography, in the years 1970-1980". We have obtained from Jim Kaduk a frontend written by Phil Rudolf, while at Texas A and M but now at DOW, for the Baerlocher Rietveld analysis (option 13.A). This code will be made operational over the next few months. 1 *** Nov 9, 1988 *** We have updated the Alfred file conversion routines, initially discussed in the Oct 20, 1988 news, with the latest codes from Bob Snyder. These routines are accessed from the main XRD menu as option 43. We have also added additional text files with helpful information for you for GMQUANT (option 6) and SHADOW (option 41). 1 *** Nov 2, 1988 *** Because of comments made by Jim Kaduk, AMOCO, we have made minor corrections to the following codes: Chemistry of LATTICE (option 12) Setupmod of MODEL (option 17) Setuppwd of POWDER (option 4) and of LAZY (option 32) ALL of the MRL/PSU XRD system, with respect to errors in codes, so that you will not be 'taken out to DCL'. We have added a routine to convert the Scintag *.PK VAX binary files into a *.ADR file for usage throughout the XRD system. The corresponding routine to convert the Scintag *.RD VAX binary files into a *.ASC file has also been completed. We had originally thought that we could handle the Scintag *.NI files as well, but the smoothing routine used by Scintag proved to create zeros in the file at the begining and end of the resulting file. 1 *** Oct 20, 1988 *** We added the Alfred file conversion routines to the MRL/PSU XRD system. We modified the Utility menu to allow access to either MRL/PSU (option 42) or the Alfred (option 43) file conversion routines. The Alfred file conversion routines are furnished by Bob Snyder, and will be updated by him at reasonable intervals. The addition of the Alfred file conversion routines, also restructured the MISC menu (option 26). The new MISC menu now contains only crystallographic utilites (no file conversion routines). We have added a routine to convert the Nicolet *.X2 VAX binary files into a *.ADR file for usage throughout the XRD system. The corresponding routine to convert the Nicolet *.X1 VAX binary files into a *.ASC file has also been completed. 1 *** Oct 14, 1988 *** The JOHNSON/VAND search/match (option 5) has been updated to now include JCPDS-ICDD sets 1-38. The subfiles (mineral, common phases, zeolite, and the education package) have also been updated. 1 *** Oct 12, 1988 *** The POWDER program for generation of diffraction patterns (option 4) has been updated to produce an optional output file that may be entered into the AIDS package (option 24). This option is activated when you request the JCPDS-ICD "card image" output. This will allow easier submission of calculated patterns into the JCPDS-ICDD editorial system for direct submission of patterns. 1 *** Oct 10, 1988 *** SHOWDB in GMQUANT (option 6) now allows you to select specific patterns for display. Also included with this new program is a review of supporting documentation which includes mineral type, locale, codename, and other pertinent information for the patterns in that specific database. Also included with the database utilities of GMQUANT is a new routine to resequence the database according to the first 20 characters of the title (PDF numbers or mineral name). 1 *** Oct 4, 1988 *** We are attempting to generalize the GMQUANT menu (option 6) so that many of the various *QUANT databases (CLAY,ZEOLITE,ROCK,CEMENT) can be accessed by all users. This change will allow access to these databases without being the owner of these files. 1 *** Sept 28, 1988 *** Both C. Foris and D. Nelson have pointed out differences in references to the JCPDS. All references to the JCPDS are now JCPDS-ICDD and the proper references to NIST (The National Institute of Standards and Technology) in place of NBS have been completed. Revised instructions and improved functional definitions for the LATTICE menu (option 12) have been implemented. 1 *** Sept 20, 1988 *** At the request of D. K. Smith, it is now possible to exit from any of the XRD menus directly to the operating system prompt ($) by entering the response QU (for quit). 1 *** Sept 16, 1988 *** We have added another subfile for phase identification within the JOHNSON/ VAND (option 5) search/match menu. This subfile corresponds to the entries in the EDUCATIONAL package of the JCPDS-ICDD entitled "Selected Powder Diffraction Data for Education & Training". We have included on the MISC menu (option 26) a routine to convert weight percent oxides to weight percent elements. This routine was written for quantitative analysis where the elements have been reported as 'oxides' rather than weight percent elements (such is common with minerals). 1 *** Sept 12, 1988 *** We have added a new subfile for phase identification within the JOHNSON/VAND (option 5) search/match menu. This new subfile corresponds to the entries in zeolite index (pages 765-767) of the 1988 INORGANIC alphabetical index. 1 *** Sept 6, 1988 *** We have introduced a new main menu for the XRD system. This menu is more function oriented than the previous initial screen. Please let us have your comments. Helein Hitchcock has noted that the menu items were not numbered consistently, so we have addressed that difficult. 1 *** Aug 26, 1988 *** A new version of Taupin's indexing program (option 35) has been installed. This new code eliminates duplicate results and classifies the best results using a new measure for the figure of merit (see TAUPIN article in JAC (1988) vol 21 pages 485-489). 1 *** Aug 11, 1988 *** At the recent EMSA conference, we were fortunate enough to have D. Nelson and S. Hoyle of MRL/PSU attend and give on-line demos of the JCPDS-ICDD products EDD (option 37), LATTICE (option 12), and the CDROMs (both PDF-2 and CDIF). With the assistance of M. Carr, R. Anderson, A. Mighell and many potential customers from whom comments, suggestions, and discovery of minor problem areas were encountered, we will be making some changes. We want to thank them all for this activity. 1 *** Aug 9, 1988 *** We are in the process of adding the program SHADOW (option 41) to the XRD system. This program, written by Scott Howard and Bob Snyder, is a profile fitting program for use with full spectra x-ray powder diffraction data. It will determine the background, perform peak finding, and refine the parameters describing the diffraction profiles. This program will be up for testing with the next major revision of the main XRD menu. 1 *** Aug 5, 1988 *** We have added the Ted Prince routine for Rietveld analysis (option 13.D). This was developed for neutron scattering, but has been rewritten for x-ray powder analysis including anistropic temperature factors. It is presently set up only for his test case (Al2 O3) since the interface for our file format has not been completed. There are programs for the preparation of the data files containing the "code words", which is the most difficult aspect of the coding. Please try this program ONLY if you are familiar with Rietveld techniques. We have redone the main XRD menu with regard to both HELP (option 8) and testcases (option 14). This simplifies this menu, and the resulting submenus are more explainatory as to the purpose of each. 1 *** Aug 5, 1988 *** Due to the increasing size and complexity of the XRD menus, and the number of programs within this system, we are adding additional help as suggested by C. Foris and D. Nelson. A new section has been added to the HELP text (option 8) on the main XRD menu. This section is a cross index to find the location (menu, submenu, option) of programs. This section has programs listed by: 1. DICVOL (such as program name) 18.2 2. indexing (such as function) 18.2 3. LOUER (such as author) 18.2 This alphabetical listing would allow you to use any of the above entries to locate the program on menu 18, option 2 of that screen. Please give us your suggestions on more 'cross indexes' so that others can also find programs within the XRD system. 1 *** Aug 3, 1988 *** The "review of the final results" option of the EDD menu (option 37) can now be written to a file for later access to the JCPDS-ICCD CDROMs. Access to both the PDF-2 CDROM (via files named *.PNUMS) and the CDIF CDROM (via files named *.CNUMS) is available through software on the main XRD menu (option 38). The results files (*.PNUMS) written by JOHNSON/VAND (option 5), GOEHNER/ GARBAUSKAS (option 23), and EDD (option 37) all have the same format and can be sorted and merged to provide the basis for the creation of a user subfile within the JOHNSON/VAND programs. The results files (*.CNUMS) written by LATTICE (option 12) and EDD (option 37) will be used in the future for the same purpose. 1 *** Aug 2, 1988 *** The LATTICE menu (option 12) has been updated in response to a suggestion by Ron Jenkins, to include a selection using 'axial ratio'. This new criteria is used in addition all other selection criteria that are available to reduce the number of results to a manageable set. As an additional search item, it is also possible to search on the cell edges. This could be important for those cases where solid solution is present and the crystal system may be modified with the changes in the cell parameters. This method of searching the database emulates the book "Crystal Data". A help file is available from within the 'selection' program. This database can now also be divided into subfiles: Minerals 7780 entries/59613 inorganic entries Alloys, metals, and intermetallic materials 18038 entries/59613 inorganic entries 1 *** July 31, 1988 *** The LATTICE menu (option 12) has been updated to include a selection based on density (either experimental or calculated). This can be combined with any of the other selection criteria to help identify materials. There has been a 'bug' associated with the searching (selection) based on 'system'. The problem is that certain entries have a system, and no space group. The revised code allows additional options that address this database difficulty. We have also added an option for creation of an output file containing the final results for later usage with the CDIF CDROM. 1 *** July 29, 1988 *** The GMQUANT software (option 6) has been updated to allow chemical constaints on the final results. This software uses both the full spectra of 'references' and 'unknowns', along with the chemistry of the 'references' and 'unknowns', to simultaneously solve the linear equations of the final composition of the unknown. This software will work with fixed composition materials (such as NaCl) and variable composition (such as feldspar) since analytical ranges are recorded for both 'references' and 'unknowns'. 1 *** July 27, 1988 *** The POWDER SUITE (option 39), discussed in the July 5 and June 30 news, has been updated by TOBY. 'LOGIC' is quite unique in the manner in which the user interacts with the program, and has already gained considerable support here at MRL/PSU. 1 *** July 22, 1988 *** The (XRDQUAL AND DSPACE) output from the GOEHNER/GARBAUSKAS search/match programs (option 23) now has a new file created (*.PNUMS) that can be directly linked to the PDF-2 CDROM to display the full JCPDS-ICDD entry of those phases found in searching. The same modification has been added to JOHNSON/VAND search/match (option 5) both to the search/match program, and to the user subfile creation. 1 *** July 21, 1988 *** Mark Holomany has installed the new PDF-2 CDROM containing sets 1-38. With this modification, a new version of the software has been installed on the MRL/PSU system which has the following new features: 1. Subfiles are identified 2. The wavelength for display can be changed 3. The PDF entry can be displayed in D-spacing 2-Theta Theta Q Sine squared theta 4. Boolean searching is available 5. A list of PDF numbers from a search/match can be retrieved. Mark really deserves a pat-on-the-back for this effort which addresses most of your requests for improvements of the PDF-2 product. 1 *** July 18, 1988 *** We have added an option to the program XRDPREP (the code that prepares datasets for input to JOHNSON/VAND, GOEHNER/GARBAUSKAS, and CLAYTON), so that if the unknown data set has a known internal standard, the data set can be modified by least squares. The correction that is applied to the internal standard is then also applied to the unknown so that the data for identification is of the better quality. With the better quality data the 'error window' used in searching can be reduced, thus eliminating many 'false drops'. 1 *** July 15, 1988 *** We have added the interactive powder refinement program (with both an indexing and a refinement process) from NRC (Canada). Since this code has a different philosophy from the other programs in the XRD system, you should read the on-line documentation. We have added this program to the MISC screen (option 26 of XRD). 1 *** July 6, 1988 *** The cell reduction code of Yvon LePage, as obtained from Eric Gabe of NRC (Canada), has been installed in the XRD system. Cell reduction can now be accomplished either by codes from Lawton or LePage within the screens of (VISSER's ITO, LOUER, WERNER, TAUPIN or EDD). Of course, the NBS*SEARCH program of LATTICE will also produce reduced cells. 1 *** July 5, 1988 *** Due to excellent communication with Brian Toby and Dick Harlow, we have been able to install the program "LOGIC" within the POWDER SUITE (option 39) so that testing can be started by the users of the XRD system. Please send your suggestions and comments to JOHNSON. 1 *** June 30, 1988 *** We are adding a considerable amount of hardware and software at this time. A new CDROM with the full "Crystal Data" file is being added to the MRL/PSU computer system. The entire POWDER SUITE (option 39) by TOBY, HARLOW, GARBAUSKAS, GOEHNER, and HOLOMANY is being slowly installed; the first program to be implemented will be "LOGIC" and the others will follow in due time. The code by BROWN (option 40) is a least squares cell refinement program to be installed . The output from this program is in the same format as the WERNER (option 22) output. Not all of the software is now available, so more news will be forthcoming. 1 *** June 23, 1988 *** The following changes have been made to the XRD system: 1. The JOHNSON/VAND S/M (option 5 of XRD) now displays the set number during the search procedure (to keep you entertained !). 2. The 'batch run' of LOUER (option 18), now prints in the shortened output, the final values of the number of iterations for the dichotomies for each crystal system. 3. There have been editorial changes made throughout the entire XRD system which are a result of comments from G. Golikeri, C. Crowder, T. Fawcett, D. Nelson, C. Foris, H. Hitchcock, and A. Wims. 4. The final review of the output from LATTICE (option 12), has been revised to define several variables and to store the output files (CRYSTAL_OUT.DATA) with the correct format. 5. The main analysis programs of ROOF (option 31) now will process a null file correctly. 1 *** May 11, 1988 Allan Lawson's program CRYSET, which is available on the POWDER screen (option 4), has been modified to allow upper/lower case, and to explain the meaning of the hkl codes that this program produces. It is expected that you are familiar with the coding of hkl extinctions as explained in the POWDER instructions. 1 *** May 10, 1988 Within the EDD screen (option 37), there is now a additional presentation format within the program to review the output (CHEM_NEW). This new option allows the results to be sorted according the decreasing figure of merit (FOM), so that the best results from the search (FSRCH_NEW) are presented first and the worst last. The option to sort the output according to formula is also included, so that phases of the same chemical formula are presented together. This new output can also be directed to the printer. A program to display the space groups that are in various crystal classes (centric, noncentric, polar, nonpolar, pyroelectric, piezoelectric, etc) has been added as option 43 of the MISC screen (option 26) of the main XRD screen. 1 *** May 5, 1988 Within the LATTICE screen (option 12), a search strategy for polar or nonpolar space groups has been added to the selection criteria. A search selection for entries that could possibly exhibit piezoelectric or pyroelectric properties is also being implemented. 1 *** May 4, 1988 A new version of the software to display a JCPDS-ICDD entry from the CDROM has been installed on the MRL/PSU system by Mark Holomany. Your comments and suggestions are solicited. In the Miscellaneous utilities screen (option 26) you can now convert from space group number to space group symbol and vice-versa. 1 *** May 3, 1988 Within the NAMOD screen (option 36), the ability to plot sections along the projection direction has been implemented. The limits are defined in the SETUP program, and only those atoms wanted are passed to NAMOD. Within the LATTICE screen (option 12), a search strategy for centro or noncentrosymmetric space groups has been added to the selection criteria. Since there are thousands of entries that do not have space groups, additional selections from 'Diffraction Aspects' or 'Space Group Not Given' have been added to the options. 1 *** April 24, 1988 Since the JCPDS-ICDD book products are always behind the computer based products, especially with regard to the contents of the "Mineral" or "FEP" (Common phases, or Mini file) books, you can now review the current phases from the JOHNSON/VAND screen (option 5). The program for displaying a database has been extended to allow viewing of the JCPDS-ICDD files as well as user built files. 1 *** April 14, 1988 The following editorial changes have been added to the XRD system: 1. D. LOUER has contributed additional comments to the help file of his program regarding error limits and interpretation of the output. 2. D. LOUER has verified that the latest version of his program agrees with the current MRL/PSU version. 3. We have improved the chemical dialog of the EDD search program. 4. Chemical or mineral names are displayed for the 263 compounds of the EDD database that do not have a formula. 5. We have eliminated the words 'type', 'input' , and 'respond' in the cases where the word 'enter' was required. 6. We have eliminated the inconsistency of asking for the word 'nofile' or 'nofiles' and now uniformally accept the word 'nofiles' when filenames are required. 1 *** April 5, 1988 The program for searching the EDD database (FSRCH_NEW) of the EDD screen (option 37), now has a second method of entering the chemical information which may be easier to use than the original method. 1 *** April 2, 1988 The EDD screen (option 37) has two additional modifications: 1. The search program (FSRCH_NEW) now has checking to ascertain that the same element is not entered into mutally exclusive lists. 2. The display of the output now gives space group number and space group symbol (with alternative settings, if necessary) along with the cell parameters. 1 *** March 26, 1988 The EDD screen (option 37) is now available for public use (see news of Feb 26, 1988). The search procedure will leave a temporary file in your directory called EDD.TEMP which is used in later steps. Please let CARR and JOHNSON know of any difficulties, comments, and suggestions regarding these programs. Another search option has been added to the LATTICE screen (option 12). This option allows provides the capability of an explicit search for crystal system. Patterns retrieved with the EDD screen (option 37) have been expanded to give the full journal reference, rather than just the CODEN. The POWDER screen (option 4) has an additional option to provide the contribution to each intensity (hkl) from each atom in the structure. This will allow you to see the affect of atomic substitution on the intensity of individual peaks. Several additional programs were added to the MISC screen (option 26). 1 *** March 21, 1988 Marty Carr was able to sit down and spend a considerable amount of time with Diane Nelson and I to discuss the search programs associated with the Electron Diffraction Database (option 37). As a result of this dialog, the interactive portion of the programs have been redone to reflect his suggestions. 1 *** March 18, 1988 Daniel Louer suggested that the default wavelength for all indexing programs be set to the 'physical wavelength' 1.540598 rather than the 'mathematical wavelength (alpha bar)' 1.54178. This was in response to the January 28, 1988 update from C. Foris, which I misunderstood. The programs have been brought into agreement with his suggestion. A second point suggested by D. Louer was that when an unknown is being 'indexed', ALL the programs (VISSER's ITO, LOUER, WERNER and TAUPIN) should be used to 'confirm' a solution from any one of the programs. There is no 'preferred program'. 1 *** March 5, 1988 SHELL Oil Company, at Houston, has contributed some utility programs that have been added to the Electron Diffraction screen (option 37). Although Gerard Spinnler will not support these programs, we have agreed to put them within the XRD system and modified them to best fit your needs. A series of help files is available within this software. 1 *** February 28, 1988 We have added a routine within the Electron Diffraction screen (option 37) for the calculation of diffraction locations (relative angles and positions) for various zone/plane combinations. Since normally only the 'zero layer' is detected, this code applies to that 'level'. 1 *** February 26, 1988 The Electron Diffraction Database (see the announcement of December 5, 1988) has been installed. However, due to some 'protection difficulties' the files are not generally accessible for all users. The software will be further refined, so we (CARR and JOHNSON) would like you to send mail to us with suggestions and comments. The files will be generally available in about one month. We have included several different HELP files to assist you. 1 *** February 25, 1988 The CRYSET code of Alan Larson, modified by the group at Alfred, has been added to the POWDER screen (option 4 of the XRD system). This program will generate the extinction codes and coordinates of equivalent positions given any space group. 1 *** February 12, 1988 Sue Hoyle, MRL/PSU, has suggested that the conversion routines on the MISC screen (option 26) for 2-Theta, d-spacing, Sine squared theta, and Q be tabulated into a listing available for the MRL/PSU system printer. This new option is now operational. 1 *** February 10, 1988 An option that had not previously been documented for displaying a 'card image' using the CDROM is now available. You are now able to view a 'card image' in 'forward' and 'backward' order--ie it is not necessary to see the complete 'card image' to get back to the first screen. 1 *** January 28, 1988 C. Foris has pointed out that the default wavelength used in the various indexing programs (VISSER's ITO, LOUER, WERNER, and TAUPIN) are different and that there is no request for your input. The setup programs have all been modified to 1) provide the same default wavelength (1.54178) and 2) allow you to change this value. Certain phrases with regard to the *.ADR files (our standard format) that were ambiguous and confusing have been simplified. 1 *** January 15, 1988 Mark Holomany has installed the JCPDS-ICDD product for the entire PDF-2 on CDROM. His work to complete this task was well beyond what was expected, and he must be recognized for this effort! We shall be installing Mark's software, and shall integrate it into the XRD system. The access to the full JCPDS-ICDD 'card image' is available from JOHNSON/VAND (option 5) and GOEHNER/GARBAUSKAS (option 23) by requesting 'DISPLAY A JCPDS-ICDD CARD'. We have added an option on the main XRD screen (option 38) to accomplish this same task--that is to retrieve a 'card image' from the PDF file. 1 *** December 31, 1987 Deane Smith has added to the set up program for NAMOD (option 36) a plotting parameter that allows bonds to be plotted which fulfill distance constraints (e.g. plot all bonds between 3.1 and 3.3 A). This could be of great value with minerals. 1 *** December 26, 1987 Diane Nelson, of MRL/PSU, found that the program by D. K. Smith for preparation of files for both VISSER'S ITO (option 2) and APPLEMAN (option 3) did not function correctly IF an internal standard was used AND 2 theta were used as input. In addition to correcting this error, Deane now allows input of previously created *.VIS and *.APP files. 1 *** December 24, 1987 Jack Johnson, (Analytical Chemistry, GM) has suggested that an explanation of the final "R and scale factors" presented as output in the JOHNSON/VAND SEARCH/MATCH (option 5) be given. The method of both qualitative and quantitative analysis has been expanded to give more detail. The output still is only as good as the input, and unless high quality data is used, the output can be easily misinterpreted . 1 *** December 20, 1987 The software for "full spectra analysis", GMQUANT (option 6), has been stabilized for a fixed size database. We have fixed the maximum size to be 500 random access records, and the default size to be 100 records. Because it is possible to create multiple files (*quant.bin), this size should be enough for all cases. 1 *** December 5, 1987 The software for the NBS/Sandia/ICDD Electron Diffraction Database (approximately 70,000 inorganic patterns) has been received and will be one of our next major projects. The original codes, written by M. J. Carr, W. F. Chambers, D. Melgaard, and A. D. Mighell, will be modified to bring them into the form and format of the XRD system. We shall attempt to have the database and software operational by Feb 1, 1988. We have already expanded one of the utilities that can be accessed on the MISC screen (option 26) to find the angle between planes, and to compute the angle between all "spots" (assuming the hkl's are known, but the signs are not!). 1 *** December 3, 1987 Deane Smith has found that the chemistry selection for sets 1-37 is not functioning correctly. This was confirmed by Mary Garbauskas. Although all patterns (except 'W'--see November 3 news!) are present in the file, those patterns with 'U' in them, can not be retrieved by a chemical selection. This error is not in the database, but in the Goehner/Garbauskas software, and is being addressed by Mary immediately. 1 *** November 24, 1987 A new graphics routine has been added to the MISC screen (option 26) and the GMQUANT screen (option 6), which allows up to five *.ASC files to be displayed in parallel. This routine also uses the 'cursor' to obtain the 2-theta values from the graph of the spectra for peak shifts (such as with temperature or composition). 1 *** November 19, 1987 The single crystal file "Crystal Data" for LATTICE (option 12) has been redone by Dick Harlow. Using the program NBS*SEARCH, written by Vicky Himes and Alan Mighell, the output has been modified to present more information in the final results. The chemical searching has been rewritten to allow AND/OR/ONLY/NOT logic for elemental selection. 1 *** November 18, 1987 The JCPDS-ICDD databases used with the JOHNSON/VAND SEARCH/MATCH (option 5), have been updated. The files updated to sets 1-37 were: MAXI (all inorganic and organic phases) MINI (common [frequently encountered] phases) MINERAL (mineral phases) Due to tungsten being 'dropped' from the file, if you want to search for it, you will have to include the 'deleted patterns' in the search. This is done in JOHNSON/VAND SEARCH/MATCH program, by specifying on the parameter card (#2), a D in column 2 to indicate to the search/match program that you want to include 'deleted patterns'. 1 *** November 15, 1987 Jon Visser has contributed his new indexing program to the XRD system. This updates VISSER'S ITO (option 2) with version 13 of this program. The most noticeable difference is in the application of the zero-shift of the pattern. The documentation used with this program has also been updated. 1 *** November 13, 1987 Marlene Morris, from JCPDS-ICDD Headquarters, noted in several cases that VISSER'S ITO (option 2) and WERNER (option 22) gave correct indexing of NBS patterns, while LOUER (option 18) and TAUPIN (option 35) did not. The problem was in the limit imposed on the "maximum cell volume for the unit cell". The following table illustrates the old and new default conditions: OLD MAX CELL VOLUME NEW MAX CELL VOLUME VISSER'S ITO none none LOUER 1000 2000 (1000 monoclinic) WERNER 2000 2000 TAUPIN 1000 2000 1 *** November 10, 1987 Andy Wims (Analytical Chemistry, GM) suggested that a program to add proprietary patterns to the user subfiles of the JOHNSON/VAND screen (option 5) would be of great value. This has been completed, thus it is possible to add these patterns, and utilize the JOHNSON/VAND program with a 'user subfile' to identify phases (such as superconductors or drugs) before they are included in the JCPDS-ICDD database. The users of this option are requested to submit these patterns to the JCPDS-ICDD for inclusion in a future release of the JCPDS-ICDD file. 1 *** November 6, 1987 The NAMOD (Nagoya University Molecular Display) program (option 36), has now been installed within the XRD system. This code can present perspective diagrams of molecules (or structures). NAMOD is interfaced so that the data from POWDER and MODEL is used for a visual representation of the structure. You must use the set up programs of POWDER, MODEL and NAMOD to reformat the intermediate files. This code was made available by Eric Plesko, from MRL/PSU. Your comments and suggestions will be appreciated. 1 *** November 3, 1987 The Goehner/Garbauskas database has been updated to include JCPDS-ICDD sets 1-37. This database is used throughout the XRD system, so that it is now possible to use any JCPDS-ICDD pattern in 'Indexing' or 'Refinement' programs. Mary has informed me that the pattern for W is no longer 'active'--it was dropped from the JCPDS-ICDD file! 1 *** October 27, 1987 The new code from TAUPIN (option 35), referred to in the October 17 news, is now installed. There is a considerable difference in the intermediate output, so please review the total output carefully, and report difficulties to JOHNSON and SYSTEM. 1 *** October 26, 1987 Now that we have received the code from Scott Howard of University of Missouri, at Rolla, we now have a set up program for ORTEP (option 33). We have not completely tested it, but the quality of codes received thus far from Scott make us certain that it is correct. Please let us know of any problems that you encounter for our local modifications. 1 *** October 24, 1987 At the JCPDS-ICDD meeting this week, Jon Visser was able to run some of his programs using the special set up programs that we have written for your input into the XRD system. He made several suggestions with regard to default parameters, and they have been incorporated into both VISSER'S PEAK (option 1) and VISSER'S ITO (option 2). 1 *** October 17, 1987 With the new code from Daniel Taupin, it became obvious that the default parameters presently used in the set up program for option 35 (TAUPIN) were wrong. The user choice of 'systems to check' have now been rephrased to agree with the actual usage. Any previous use of TAUPIN which found unit cells need not be rerun, but those that failed should be retried. 1 *** October 8, 1987 AIR PRODUCTS found that several default parameters in the set up program for VISSER'S PEAK (option 1) were undefined. They have now been properly defined, and in some cases, better default values have been used. 1 *** October 2, 1987 The ability to display a PDF entry from the JCPDS-ICDD PDF-2 has been completed with the assistance of codes from Mark Holomany and Dick Harlow. However, due to disk size limitation, only 10 patterns out of the approximate 50,000 in the full JCPDS-ICDD database are presently "on-line". This feature has been included to illustrate 'what is possible' for those persons with the disk storage. We shall develop software to access the entire file using the database as available from PDF-2. 1 *** September 28, 1987 The following minor corrections have been made to the XRD system: 1) in MODEL, the program DRILL now has a line-printer option for the display of the output; 2) in GOEHNER/GARBAUSKAS, the program to display a PDF entry now has a default to exit the program; 3) in GOEHNER/GARBAUSKAS, the program to search for 'remaining unidentified lines' now will display the output list; 4) in PODEX, an error in the set up program has been corrected; 5) in TAUPIN, editorial changes have been made to the set up program by JOHNSON; 6) in TAUPIN, the program has been corrected to 'save' the input data--the original code 'destroyed' the input data; 7) in all of XRD, the 'batch jobs' will now be immediately released on Saturday and Sunday, but will be, as before, held until 8:00 PM on Monday through Friday; 8) in the Search/Match screens (JOHNSON/VAND, GOEHNER/GARBAUSKAS) the request to display a JCPDS-ICDD entry, now will access various alternative storage forms (GG, PDF-2, CDROM) of the database. 1 *** September 17, 1987 The various indexing routines (VISSER's ITO, LOUER, WERNER, and TAUPIN) and the JOHNSON/VAND Search/Match, which can take a considerable amount of time, have their 'batch' output now directed into a mail file. Thus when the 'batch' job is completed, the output will automatically be sent to your mail file. A printed copy of the output can then be printed locally, or printed on the MRL/PSU system printer using the command PRINT within MAIL. The 'batch' option of the screen AIDS (option 24), uses mail to notify you of the completion of the evaluation. This screen has a user choice to review the output before the electronic mailing of the input to the JCPDS-ICDD. 1 *** September 15, 1987 The ability to create user subfiles within option 5 (JOHNSON/VAND) has presented problems if you cannot remember the particular contents of the subfile. It is now possible to review the contents of any of the subfiles to ascertain whether the subfile is appropriate for the unknown to be identified. 1 *** September 14, 1987 Each of the set up programs for indexing (VISSER's ITO, LOUER, WERNER and TAUPIN) have now been recoded so that it is possible to enter multiple datasets without leaving the preparation program. 1 *** September 10, 1987 We have received the code for Daniel Taupin's indexing program, and have created option 35 (TAUPIN) as an alternative indexing technique. There are now a total of four different indexing programs (VISSER's ITO, LOUER, and WERNER) which are use different philosphical approaches to solve the indexing problem. We must acknowledge the source of the code--C. Foris, from A. Hewat, from R. Shirley, from D. Taupin. 1 *** August 25, 1987 Dick Harlow, Dupont, has suggested a better explanation of the output presented in the "Final Report" from option 6 (LATTICE). Certain fields have been expanded from the one letter codes of the single line entry to a longer, more easily understood phrase. Joe Stanko of University of South Florida, suggested that an example of the "Misc Search Schemes" be included in the help file for the chemical search. 1 *** August 10, 1987 Scott Howard, now at University of Missouri, Rolla, and Bob Snyder, Alfred University, have contributed their program SUINDEX (Set Up data for INDEXing) This program will allow datasets to be entered for the VISSER's ITO, LOUER, WERNER and TAUPIN indexing programs. The choice of whether to use the specifically designed set up programs for each of the indexing programs, or this new general set up program is entirely up to you. 1 *** August 4, 1987 Kate Schultz has contributed a 'batch' procedure to run within GMQUANT, option 6 of the main screen. This feature allows a series of unknown samples, with the same phases as references, to be run together and results presented in tabular form. 1 *** July 29, 1987 A new Least Squares cell refinement program, contributed by C. Foris of Dupont, has been added to the XRD system. This program, PODEX, has been installed as option 34. You will also note the main XRD system screen has been modified for Metric Refinement, to inform you which of the programs are for only random errors and which are both random errors and systematic errors. The ability to exchange files between PODEX and the entire XRD system has been completed. 1 *** July 21, 1987 The program ORTEP has been installed in the XRD system as option 33. The codes from C. Johnson, as modified by R. Harlow and J. C. Calabrese of Dupont, have been locally modified to run on a VT240/241. The frontend code to utilize files from either POWDER or RIETVELD is not yet available. If you have your own input datasets prepared, and do not need this frontend, you can try your datasets with ORTEP. 1 *** July 14, 1987 A computer graphics routine has been written for displaying the results from Brad Roof's program. This program is user interactive and uses a graphics VT240/241 terminal for displaying the 'normalized unfolded real Fourier coefficients' vs a length parameter. 1 *** July 7, 1987 Utility routines have been added to option 6 (GMQUANT) to allow you to do the following: 1) create user databases 2) copy patterns from one database to another database 3) edit the information in the database entered by the user. 1 *** July 6, 1987 D. K. Smith, working with H. Hitchcock, has added a graphics routine to option 26 (MISC). This allows you to see the effect of 'nearly resolved' peaks. It is possible to see the overlap of peaks with differing intensities and the results of the observed peak shape. 1 *** July 4, 1987 The CODENS that are retrieved with option 12 (LATTICE) can now be automatically expanded to the full journal reference. The default choice is to review the output with the full 132 character line, so that you can select additional rejection criteria (making the final listing much smaller). The "Final Report" option then displays in 80 character format (so that a local printer can be used). 1 *** June 25, 1987 The cell reduction program "TRACER II" has been added to the XRD system. This will allow you to compare and get a "reduced cell" from the output from the various indexing programs (VISSER's ITO, LOUER, and WERNER), and possibly verify the results. The matrix necessary to transform the given cell parameters to the unique reduced cell is given in the output. 1 *** June 19, 1987 Thanks to a contribution from Kate Schultz, a PSU graduate student participating in an internship at ARCO, we now have routines on the MISC screen for a Rigaku DMAX-B diffractometer. These routines will convert raw data files (*.APD) and D-I files (*.RDI) into our standard file format and structure (*.ASC and *.ADR). Additionally there are options for shifting the data files by delta 2-theta. 1 *** June 18, 1987 A new write up and test datasets have been provided by GMR for use with the COHEN (option 20) stress/strain analysis program. This program must be used with a VT240/241 terminal, since it is a highly interactive program that requires the use of graphics. 1 *** June 17, 1987 Within the Johnson/Vand Search/Match program, an option has been added to allow you to easily enter a series of elements. The present options are as follows: 1) La series 2) Ac series 3) Elements found in 'clays'. 1 *** June 15, 1987 The XRD MISC screen now has conversion routines for both 'fast scan (FRD)' and 'step scan (SRD)' of ASCII raw data files from the Scintag diffractometer. Both sets of data files can now be converted to our standard format of *.ASC data files. 1 *** May 29, 1987 There are now three alternatives for generation of d-spacings from the cell parameters. We have Smith's "D-GEN", Foris and Sleight's "D-GEN", and, of course, it is possible to use APPLEMAN's code to act as a "D-GEN". The choice is up to you. 1 *** May 20, 1987 The GMQUANT package has been considerably updated to: 1) include options for alpha 1 - alpha 2 stripping 2) allow random access of the GMQUANT database 3) allow multiple databases for different applications (both individual and group access) and 4) present a complete text file regarding the philosophy of the use of the GMQUANT package 5) subtract one *.ASC file from another *.ASC file. 1 *** April 28, 1987 Printed documentation can be obtained by selecting option 8 "HELP (TEXT)" and requesting printed output. The printing of the documentation will be done at MRL/PSU and mailed to you. 1 *** April 24, 1987 The XRD system option 12 "LATTICE" has been modified to allow a new procedure. Within "LATTICE", the NBS program NBS*SEARCH has been considerably changed to allow direct combining of numerical (metric) searches with chemical searches using "AND" logic. For example, it is possible to retrieve all cells with a cell parameter of 8.0831 (FCC) which contain Al and Mg, which do not contain SO4 or NO3. This "AND" operation is accomplished in two separate steps, first running the NBS*SEARCH program, and then running the chemistry search. 1 *** April 16, 1987 The new NBS program to search "Crystal Data" has been installed on the system. The new code NBS*SEARCH does not have the same input format as the old code NBS*LATTICE, hence old datasets will not run! Due to disk space limitations, the placement of the reference data (inorganic and organic "Crystal Data") was changed, and the organic was moved to another disk. This new disk will result in slower access of the organic file. 1 *** April 9, 1987 A series of editorial changes have been incorporated into the XRD system. Most obvious are: 1) the APPLEMAN output is now formatted to be only 80 characters wide, 2) the POWDER program as been modified to extend the 2-theta range to produce at least 40 reflections, if possible, given the cell volume and symmetry, 3) the entire set of documentation has been 'passed' through a SPELL checker. We continue to solicit your comments, suggestions, and corrections. 1 *** March 10, 1987 A standard file format for both the raw data file of intensity vs 2-theta (*.ASC) and D-I data (*.ADR) has been defined. It is now possible for data to be entered once, and have all programs access these common files. The files are defined in XRD HELP(FILES). They are discussed further in the help files on the TRANSFER screen, and the code for use is on the MISC screen. 1 *** March 5, 1987 Brad Roof's code for stress/strain is now on the XRD system. The code is running fine--but it was necessary to write a frontend. It may be imperfect, so if the questions can be clarified, please comment. Also the output seems to be understood by only a trained user--how could graphics help? What should be plotted? Your suggestions would be greatly appreciated. 1 *** February 25, 1987 A 'batch' option was added to AIDS (option 24), so that jobs can be submitted and the results picked up later. The ability to review a very terse output from the NBS*AIDS83 run has been included. 1 *** February 6, 1987 A new version of LOUER's indexing program that includes the monoclinic case is now operational. It can take a very long time to do monoclinic unless a good estimate of the volume is made. 1 *** January 26, 1987 The Goehner/Garbauskas database has been updated to include JCPDS-ICDD sets 1-36. This database is used throughout the XRD system, so that it is now possible to use any JCPDS-ICDD pattern in 'Indexing' or 'Refinement' programs. 1 *** December 17, 1986 The NBS "Crystal Data" file has been updated (coverage to about 1984) to include 115,000 records. This database can now be accessed and searched with 'chemical screens' as well as via 'numerical screens'. 1 *** November 28, 1986 The Johnson/Vand computer Search/Match programs (option 5) have added the option for you to 'select' and 'build' user subfiles based on input chemistry and/or functional groups. 1 *** November 24, 1986 The LAZY PULVERIX program (option 32), like POWDER (option 4) for the calculation of powder patterns, has been placed in the XRD system. This program allows the generation of a powder diffraction pattern from fundamental principles. 1