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<p>Dear WIEN2k users,</p>
<p>Finally a new version has been released and <b>upgrading </b>is
<b>highly </b><b>recommended</b>. It contains all bug-fixes of
WIEN2k_21 and many new features:</p>
<p><b>siteconfig_lapw -update prev-w2k-dir </b>simplifies the
update significantly.<b><br>
</b></p>
<p><b>init_lapw: batch mode </b>with -prec 1 is now the default,<b>
</b>the <b>-prec 0/1/2/3(n)</b> switch sets automatically <b>RKmax,
HDLOs, GMAX and k-mesh</b> (n means -nometal option) according
to <b>cell size and type of atoms</b></p>
<p>run(sp)_lapw: automatic recovery from QTL-B errors in the first 2
iterations</p>
<p><b>self-consistent meta-GGA in generalized Kohn-Sham (gKS) scheme</b>:
SCF SCAN (or better r2SCAN), or other supported mGGAs by libXC. <b>init_mgga_lapw</b>
script for semi-automatic initialization. scf mGGA with only <b>marginally
increased cpu time.</b></p>
<p><b>Stress calculations</b>: the <b>stress tensor</b> gives you
from a single scf calculation a hint whether the lattice
parameters should be increased/decreased. Present limitations: i)
<b>only NREL calculations</b> possible (automatically switched,
still good for elements with ~Z<30; ii) <b>Spin-polarized GGA</b>
calculations have still a bug (LSDA is possible); iii) very <b>time
consuming lapw2 step</b></p>
<p>For more new features and a list of all changes see:
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a><b><br>
</b></p>
<p>Best regards</p>
<p>Peter Blaha<b><br>
</b></p>
<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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