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Multipole refinements in JANA2020
Sofie Stampe Leiszner | Wed, Oct 15, 2025
(updated Tue, Oct 21, 2025)
I would like to perform multipole refinements (Hansen-Coppens formalism) in Jana2020. In the Jana2006 cookbook, there is one example of this (Example 10.2 on oxalic acid), but I can't find it in the Jana2020 cookbook. Do you plan to include this example (or a similar one with multipolar refinements) any time soon? I am also interested in how to convert files from xd2024 multipolar refinements into the jana2020 format. Thanks in advance!
Michal Dušek Fri, Oct 17, 2025
HI Sofie,
The example is in an unfinished state. This is a good impulse to finish it. Please have a look at the cookbook later on - I would estimate I can finish it within the next two weeks. I will also address your question regarding XD2024 files. Multipole refinement in Jana2020 is used by several users, so it should be an easy job.
Best wishes,
Michal
Vaclav Petricek Sat, Oct 18, 2025
Just additional information: The import from XD2024 has been tested, and it seems to be working correctly. However, as the way Jana2020 defines the local coordinate system is not entirely identical to XD2024, you should check it carefully. Please report if you have any problems.
Sofie Stampe Leiszner Tue, Oct 21, 2025
Hi Michal and Vaclav,
Thank you for your quick response! Great to hear that the oxalic acid example will be available in the Jana2024 cookbook soon. That will be of a great help!
I cannot make the import from xd2024 work properly, unfortunately. It works before I start performing my xd refinements (on the files that emerges after solving the structure and then performing xdini2024), but not on my refined models. I have tried on some older xd projects as well (from xd2016 though) and experience the same issues. I either get a Fortran run time error (forrtl: severe (64): input conversion error, unit -5, File internal Formatted Read) or an "atom 0.0000 present only in parameter file" error. In the last case, it seems to not recognize the first atom name in the input file, and instead reads its first parameter as an atom name.
I am currently trying to figure out why the conversion works only on the "simple" xd files before modelling etc.
Best,
Sofie
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Can Jana2020 be installed in Program Files?
Michal Dušek | Tue, Aug 5, 2025
(updated Sun, Sep 7, 2025)
Yes! Starting with version 2.1, Jana2020 can be installed in the Program Files. Older versions created temporary files directly in the installation directory, meaning that Jana2020 installed in Program Files needed to be run by an Administrator. However, with version 2.1, temporary files are stored in the %APPDATA% directory, allowing Jana2020 installed in Program Files to be run by a normal user.
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Jana2020 window is off the screen
Michal Dušek | Tue, Aug 5, 2025
(updated Wed, Aug 27, 2025)
Sometimes, Jana2020 remembers the window's position, which may not be available on your screen. Typically, it retains the position of a very large or secondary monitor that has been disconnected. You can solve this issue by editing the ini file:
- Close the running Jana2020 using its icon in the taskbar or via Task Manager.
- The jana2020.ini file is located in the %APPDATA% directory (starting from version 2.1) or in the installation directory of Jana2020 for older versions.
- Open jana2020.ini in your text editor.
- For Jana2020.WindowX, type 100.
- For Jana2020.WindowY, type 100.
- Start Jana2020.
The coordinates (100, 100) represent the top left corner of the Jana2020 window in pixels, measured from the top left corner of your screen.
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Where can I find the ini and hst files?
Michal Dušek | Tue, Aug 5, 2025
(updated Wed, Aug 27, 2025)
Starting from version 2.1, both files are located in the %APPDATA% directory. Since the %APPDATA% path can be a bit complicated, you can also edit both files directly from Jana2020. In the versions prior to 2.1, the ini and hst files were located in the same directory as Jana2020.exe.
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Where is manual for Jana2020????
Michal Dušek | Thu, Jun 5, 2025
(updated Tue, Jul 29, 2025)
There is no manual for the Jana2020 program that summarizes all its features. Most of the theoretical foundations are detailed in the manual for Jana98 and a few other documents outlined in the "About Jana" section. The primary resource for using the program is the Jana2020 Cookbook, which includes resolved examples for various model situations.