Adding a new dimension to DFT calculations of solids ...
Current version: WIEN2k_23.2
Version 23.2 is a minor update but includes a VERY IMPORTANT bug-fix for lapw1. In WIEN2k_23.1 there is a severe bug in lapw1 for all "cubic" crystals (positive atom numbers in case.struct), which can affect severely the eigenvalues (and thus total energies and all other properties. Results for cubic systems in WIEN2k_23.1 are NOT reliable and update is required.
The program TRACK by Antik Sihi and Sudhir K. Pandey has been added to the "unsupported software page". It calculates TRAnsport properties for Correlated materials using the Kubo formalism. There are a few other new features/bug-fixes as compared to version 23.1 and update is highly recommended.
The following updates have been made:
When you have a version prior to WIEN2k_03, you must install the complete package. Once you have WIEN2k_03, you can also update individual packages
Please note, from WIEN2k_03 on we support more than 99 inequivalent atoms/cell. For this purpose it must use a new format for case.struct, case.clm*, case.vsp*, case.vns* and case.in2* files. In addition, the output-format of case.scf had also to be adapted (3 digits for atom labels like :MMI001)
If you are upgrading from an earlier version (which is highly recommended,
since we can support only the new version), you can convert all the files
mentioned above using a procedure "100atomfix_lapw".
(Conversion is done for the whole subdirectory tree and may take several hours
when you have many large cases).
©2001 by P. Blaha and K. Schwarz