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Pearson's Crystal Data: Known Bugs

Known bugs in current version (Release 2023/24)

Bugs found later than the latest update are (or will be) enhanced with yellow color. Comments from the developers are given in blue.

Bugs resolved in current release 2023/24

PCD software version 2.7b, created on May 28, 2024, is available as an update. The following issues were resolved:

  • Entry report
    There were several issues with the entry report:
    • Deleting an entry from the entry report (command Edit -> Delete entries) rebuilds the report with the default configuration.
    • The command Delete column (right-click on the report column header) mostly deletes the wrong column or always deletes the first column instead.
    • Adding a column using the dropdown box Add column adds this column but it has a width of zero.
    • The command Edit -> Paste Entries... was not handled (was grayed all the time). This command can be used to add (i.e. combine the current answer set with OR) the entries that have been deposited with a previous call to Edit -> Copy entries or Edit -> Cut entries.
  • Launching Diamond
    Launching of the latest version 5 of the crystal and molecular structure visualization program "Diamond" from Pearson's Crystal Data (PCD) does not work, because PCD cannot locate the path to the Diamond executable from the Windows Registry.
    Workaround: To launch Diamond version 5 from PCD, add this entry to the PCD section of the Windows Registry, which is:
    Computer\HKEY_CURRENT_USER\SOFTWARE\ASM International\Pearson's Crystal Data\Settings
    Name = "DiamondExePath"
    Type = REG_SZ
    Data = "C:\Program Files (x86)\Diamond 5\Diamond.exe"
    (this is the default path to the Diamond executable, use your path, if you installed Diamond at a different location).

Bugs reported for releases 2022/23 and older

  • Dossier:
    • Under circumstances the options "Structure picture", ..., "Diffraction diagram" on the 2nd page of the "Dossier creation assistant" ("Tools/Create dossier...") are not available, even if you mark the corresponding checkboxes and/or run the "Advanced settings..." dialog. The structure picture etc. do not appear in the dossier. The next time you run the dossier creation assistant, these options are again not checked, although the program should have registered the latest settings. [Feb 22, 2008]
      Workaround: Open the Windows registry (run "regedit" from the Windows Start menu), go to the branch "HKEY_CURRENT_USER\Software\ASM International\Pearson's Crystal Data\Dossier" and delete all dossier settings by clicking with the right mouse button on "Dossier" in the left tree and choosing the "Delete" command from the context menu. The next time you start Pearson's Crystal Data, it will use default settings for dossier.
  • Installation
    [This refers to an older version of Pearson's Crystal Data]
    The two installation CDs use "HexaLock" copy protection system and may cause trouble on some "non-mainstream" computer systems:
    • If the computer where PCD is to be installed has a 64 bit desktop system, i.e. Windows XP or Vista 64 bit edition, you need another set of CDs with a special 64 bit version of the "HexaLock" system. Otherwise the "autostart.exe" program on the first setup CD will fail.
    • "HexaLock" causes trouble on a special series of DVD drives, which makes it unable to install Pearson's Crystal Data on your computer. (Reported by one customer.) [Oct 2, 2007]
    • Another problem was encountered on a Windows 2003 Server system where the "autostart.exe" on the first setup disk could not be started. [Jan 15, 2008] 
    If you encounter one of the above mentioned problems, please contact

Changes in Release 2018/19

For Release 2018/19, the (latest) software version is version 2.2c, created on July 31, 2019. An update is available.

Changes in Release 2017/18

For Release 2017/18, the latest software version is version 2.1c, created on July 31, 2019. An update is available.

This update corrects a problem with the program "Structure Tidy" (for unit cell reduction and standardization calculations) that could not operate on 64 bit Windows platforms.

Changes in Release 2015/16

For Release 2015/16, the latest software version is version 1.9b, created on November 18, 2015.  An update is available.

Changes in Release 2011/12

For Release 2011/12, the latest software version is version 1.5b, created on June 11, 2012. An update is available.

Release 2010/11

For Release 2010/11, the latest software version is version 1.4, created on June 25, 2010. There is no update available.

Changes in Release 2009/10

For Release 2009/10, the latest software version is version 1.3d, released on June 30, 2010. An update is available.

Changes in Release 2008/9

For Release 2008/9, the latest software version is version 1.2d, released on June 30, 2010. An update is available.

Changes in Release 2007/8

For Release 2007/8, the latest software version is version 1.0g, released on June 30, 2010. An update is available.


Bugs resolved in version 1.5b

PCD software version 1.5b was released on June 11, 2012. The following bugs affect only release 2011/12:

  • Search for elements with oxidation numbers:
    Most of oxidation numbers (of cations, especially d-elements) were not accessible for search. ("Quick search" dialog or "Selection criteria" dialog, "Chemical composition" page.)
  • Anisotropic displacement parameters:
    The data sheet did not differentiate, if multiple types of anisotropic displacement parameters appeared in one and the same table, e.g. some atom sites use B (or beta), some other 2B (or 2beta, rsp.)
  • Search for distances or atomic environments:
    In some quest dialogs, e.g. "Include entries with assigned coordinates", there were two choices: "Yes" and "No"- but neither "Yes" nor "No" readable.
  • Quest dialog for atomic environments:
    The quest dialog for the search for atomic environments showed some wrong "most frequently occurring atomic environments". ("Search" -> "Selection criteria", "Atomic environment" page.)

Bugs resolved in version 1.5a

PCD software version 1.5a was released on December 5, 2011. The following bugs affect only release 2011/12:

  • Search for "Journal":
    When you run the Quest box for the search field "Journal", the list of journal full names and codens is empty. (This happens in both "Quick search" and "Selection criteria" dialog.)
  • Links to related databases:
    The link to the original publication via "Crossref" is not more available but leads to an error page "The login you supplied is not recognized." (The username and password for PCD is not more accepted.)

Changes made in versions 1.0g, 1.2d, and 1.3d, rsp.

PCD software versions 1.0g, 1.2d, and 1.3d were released on June 30, 2010.

The cross-reference link in the data sheet to the ASM Alloy Phase Diagrams Center has been updated due to a change of the URL syntax.

Bugs resolved in versions 1.0f, 1.2c, and 1.3c, rsp.

PCD software versions 1.0f, 1.2c, and 1.3c were released on May 31, 2010.

  • Severe bug: PCD software could hang up when "too many" elements were selected in the periodic system of elements used on "Quick search" or "Selection criteria" dialog and the user called the context menu to select entries with given element plus oxidation number, e.g. "Fe(+3)". ("Too many" means more than 10 combinations of element and oxidation number.)
  • The execution of Lazy Pulverix (to calculate a powder pattern) and Structure Tidy (crystal structure standardization or calculation of reduced cell) could fail on some Windows systems because of blank characters in the path names of the temporary files used for data exchange with the mentioned programs.
  • Copyright notes on several views (e.g. data sheet bottom, printout footer, etc.) have been updated.
  • Powder pattern calculation failed for entries with atom sites having composition "BH4" (boron with attached hydrogen atoms). This was mismatched with "Bh" (bohrium). Besides this, the "4" was misinterpreted as oxidation number +4 when exporting such an entry into Diamond format.

Bugs resolved in versions 1.0e, 1.2b, and 1.3b, rsp.

PCD software versions 1.0e, 1.2b, and 1.3b were released on November 27, 2009.

  • Severe bug
    Some users report that the program does not start (no window or message at all, or it closes with a "Pearson's Crystal Data has encountered a problem and needs to close" message). The probable cause is a "language setting for non-unicode programs" that does not use "ANSI" character code, i.e. not for languages that use Latin characters (English, German, French, Spanish etc.). For example at least one user from U.S. who uses U.S. English Windows but with "Region and Language" setting, "Language for non-unicode programs": "Chinese (Simplified, PRC)". When he changes to "English (United States)" and reboots the computer, it works okay. [Nov 16, 2009]
  • Font problems
    On Windows systems where the "support for non-unicode programs" (Region and Language Settings) was set to a locale that does not use ANSI (like in most parts of Europe and America), non-ASCII characters may have been rendered incorrectly, e.g. on "Chinese simplified (P.R. China)" German umlauts (ä, ö, ü) appeared as Chinese characters (and the subsequent character was swallowed, too). In some subscript in chemical formulas, digits were replaced by '?'.
  • Command "Edit/Modify entry..."
    It was not possible (independent from locale) to edit non-ASCII characters. Now these characters are converted into HTML tags for editing, e.g. "Müller" to "Müller").
  • Entry report
    (1) There were two columns available in the entry report configuration dialog named "Formula (phase)", but one of them showed the phase prototype instead. (The actual phase prototype column was already available showing the right title.)
    (2) The latest "Default" entry report configuration was not restored when defining searches with the "Quick search" dialog. (Though working correctly with e.g. "Selection criteria" dialog.)

Changes made in versions 1.0d, 1.2a, and 1.3a, rsp.

PCD software versions 1.0d, 1.2a, and 1.3a were released on September 29, 2009.

The cross-reference link in the data sheet to Landolt-Boernstein has been updated due to a change of the syntax on the Landolt-Boernstein server.

Bugs resolved in version 1.0c

PCD software version 1.0c was released on April 8, 2008.

  • Data
    • In some entries the address fields got lost (authors, country, city, university, department). These address fields could not be searched for and they were not displayed in the data sheet. [Mar 28, 2008]
  • Quick search/Selection criteria dialog
    • Several minor bugs during selection of multiple elements using the Ctrl key while clicking elements and/or groups/periods in the Periodic System of Elements. [Apr 4, 2008]
  • Export
    • CIF export does not convert "_cell_measurement_wavelength" from nm into Angstroems and does not export "_diffrn_radiation_wavelength" and "_diffrn_reflns_number". [Apr 3, 2008]
    • When you run "Launch Diamond" command from the "Tools" menu, Diamond may not find the Diamond document, if the document's file name and/or path contains blanks. (This is common, since the default location is in the "My documents" folder.) [Mar 27, 2008]
    • Diamond is not launched with structure pictures of the atomic environments, when you run the "Launch Diamond" command from an entry's distances and angles view. [Mar 27, 2008]

Bugs resolved in version 1.0b

PCD software version 1.0b was released on March 20, 2008.

  • Quick search/Selection criteria dialog:
    • When you try to select multiple elements on the Composition page of the "Selection criteria" dialog or in the "Quick search" dialog, using the Ctrl key, the elements are sometimes overwritten. If none of the "Element n" input fields has the input focus, the clicked elements' symbols are not added to these fields. [Mar 5, 2008]
    • If you click a 5th element in the "Quick search" dialog or a 9th element in the "Selection criteria" dialog, this element is written into the subsequent input field that is not for elements but e.g. for element counts.
  • Structure picture/Distances:
    • Atom site labels longer than 7 characters are truncated in structure picture as well as in distances and angles table.
    • "Structure picture settings" dialog: "Apply now" button does not work. [Mar 3, 2008]
    • "Structure picture settings" dialog: The "Defaults" button on the "Build" page does not work. "Defaults" button on "Settings" page sets atom color scheme to "Wyckoff colors" rather than "Element colors". [Mar 10, 2008]
    • Super- or subscript characters in atom site labels are given incorrect in info tip (showing short info about atom under the mouse cursor) [Mar 3, 2008]
    • The black-on-white mode option was ignored for screen output (but works for printer output). 
    • Several bugs and inconveniences concerning double-click in Next Neighbour Histogram and structure picture update (polyhedra disappeared, atoms were connected although not wanted, etc.).
  • Powder pattern:
    • No powder pattern is calculated (and no error message is given) for entries containing "D" (deuterium).
  • Export:
    • A 3D structure picture may be exported in a wrong way into Diamond format, especially when it contains mixed sites (e.g. "M1" etc.). In Diamond atoms then appear at wrong positions and have wrong colors, radii, etc. (Note for Diamond users: Update to Diamond version 3.1f or higher, if not yet done so.) 
    • Structure type was not exported into Diamond format. If no author was given in the entry, the latest field content appeared under author in Diamond.
  • Dossier:
    • When you switch off the option "Store linked files in a sub-directory" and you create more than one dossier in a directory, the linked files of the first dossier will be overwritten by the linked files of the second dossier, since they use the same name scheme.
    • The atomic environment descriptions at top of the graphics were cut after the 7th character, e.g. "Atomic environment of M1: octahed".

Bugs resolved in version 1.0a

PCD software version 1.0a was released on November 20, 2007.

  • General:
    • If no license file is available (most probably because end user did not copy his or her individual license file to the target directory), PCD terminates with a crash rather than regularly (just closing main window).
    • Some users of PCD on Chinese MS Windows XP report that PCD does not start regularly but terminates with a "...main database file... not found..." message box.
    • A user of PCD on Japanese MS Windows XP reports that subscripts in e.g. the entry report or phases list are cut at the bottom and thus hardly readable.
    • PCD cannot locate the database files, if these are located in the same directory as the main executable "pcd.exe". (This does not happen normally, because installation writes database files into a sub-directory "database" of the PCD program directory.) 
  • Selection criteria and Quick search dialog:
    • In searching data (Quick search or Selection criteria dialog), the "NOT" operator (or eliminate option) does not work well. For example,  "NOT:H" produces 149,985 entries, which is only one less than the total entries. Probably "NOT:X" works as "eliminate the entries that are made of only X", but it should work as "eliminate the entries that contain X". [Oct 8, 2007]
    • Two polyhedron previews are missing in the "Atomic environment type" quest dialog. Most of the previews use rather poor resolution. [Jul 18, 2007]
  • Radii/volumes diagram:
    • The size of diagram and list is calculated in a wrong way when you change the size of the radii/volumes diagram window. This may also happen when you return from a screen saver or have temporarily switched to another user and returned to your account on your computer. [Jul 18, 2007]
    • Symbols are not displayed in the list right beneath the checkboxes under MS Windows Vista, so it is difficult to identify a datapoint in the diagram. [Jul 18, 2007]
  • Phases list:
    • Under MS Windows Vista, the headers of the phases list are not displayed or rather incomplete. [Jul 18, 2007]
  • Printing:
    • If only selected rows are to be printed in a table (entry report, phases list, distances table, reflection parameter table), no or less than the selected number of rows is printed. [Sep 3, 2007]
    • In the distances/angles table, the option "Selection" is not available in the "Print" dialog. [Sep 3, 2007]
  • Export:
    • Illegal characters are given for mixed sites when exporting a crystal structure into CIF format for "_atom_site_label" ("File/Export/CIF"). [Sep 18, 2007]
    • Site occupation factor is not considered when exporting a crystal structure into Diamond format ("File/Export/Diamond document" and "Tools/Launch Diamond"). [Jul 31, 2007] 
  • Links to related databases:
    • The link to Landolt-Börnstein for a given chemical system only leads to the substance/property index page. [Oct 2, 2007]
    • Since September 7, 2007, the link to the original publication via "Crossref" is not more available without account but leads to an error page "Requests without user credentials are no longer accepted. Please sign up for a free openUrl account..." [Oct 2, 2007]
  • Others:
    • Sometimes formulas (phase formula, prototype) are not sorted correctly, if they consist of the same elements but vary in stoichiometry, e.g binary Cu-Se phases. [Aug 28, 2007]
    • Subscripts in atom site labels, e.g. "NH4", may not be displayed correctly in data sheet as well as in structure picture or in table of distances. [Oct 1, 2007]