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