[Wien] SEVERE BUG in WIEN2k_23.1

[Yun Yiu]

Hi Dr. Blaha

There is a compilation error in SRC_cif2struct in wien2k_23.2.

Y. M. Yiu

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From: Peter Blaha<mailto:peter.blaha at tuwien.ac.at>
Sent: Tuesday, March 7, 2023 3:28 PM
To: A Mailing list for WIEN2k users<mailto:wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] SEVERE BUG in WIEN2k_23.1

Dear wien2k users,

Unfortunately I found a severe bug in lapw1 which was introduced in
version 23.1. It concerns ONLY cubic cases (positive IATNR in
case.struct). The results for cubic crystals with 23.1 are completely
unreliable (small or large inaccuracies, thus hard to detect).

Non-cubic cases (negative IATNR) are not affected.

I've release a new version 23.2 and upgrading is more or less mandatory.

(Alternatively you can also download the new SRC_lapw1.tar.gz file and
use the upgrade option inside siteconfig, but then you miss a few new
features, see update section on www.wien2k.at)<http://www.wien2k.at)>

Sorry for the inconvenience,

Peter Blaha
--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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