[Wien] wien2k_12 setup settings

[Peter Blaha]

I expect to release WIEN2k_14.1 within he next days.

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Von:Gavin Abo <gsabo at crimson.ua.edu>
Datum:31.08.2014 01:31
An:A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Wien2k 13.1 contains 1) additional features that help new users like you (for example,
the initialization script init_mbj_lapw for mBJ calculations) and 2) fixes to bugs
that were found in the 12.1 version [ http://www.wien2k.at/reg_user/updates/ ].

So why are you installing 12.1 instead of 13.1, because as a licensed Wien2k user,
you can get 13.1 in the same "Code download" area on the Wien2k website as 12.1
[ http://www.wien2k.at/reg_user/index.html ]?

Even if you went through all the posts in the Wien2k mailing list archive
[ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ] to repair problems
in 12.1, there are still additional fixes to 12.1 in the 13.1 source code (likely resolved
by the developers in private communications).  So the smart thing to do would be to use
13.1 as you could end up wasting your time tracking down and fixing bugs in 12.1 that have
already been fixed in 13.1 instead of doing calculations.

Unfortunately, there are some bugs that were found in 13.1 and 14.1 has not been released
yet with the fixes.  Though, at least you can find many of the fixes in the mailing list
as they relate to 13.1 (whereas you would likely have to spend additional time making
further fixes to a previous Wien2k version as the line numbers can be different due to
code changes; Since you would likely not get any support for old Wien2k versions from the
Wien2k community, maintaining an old version like 12.1 on your own could be difficult).