Dear Prof. Blaha,
I understand it is enough to simply replace the existing run_lapw file?
Or does one need to recompile everything?
Best,
Lukasz
On 2023-02-01 12:43, Peter Blaha wrote:
Only 23.
Am 01.02.2023 um 12:09 schrieb Laurence Marks:
Which version(s) of Wien2k does this effect?
--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern
University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Wed, Feb 1, 2023, 02:31 Peter Blaha <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
Dear wien2k users,
There is a small bug in run_lapw for cases without inversion
symmetry.
Most likely not critical except when the default case.in1c file
would
produce a QTL-B error, which would not be fixed automatically.
A new version is attached and the web-version has been corrected
(release 1.2.23)
Regards
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at>
WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
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