[Wien] WIEN2k_23.1

[Peter Blaha]

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.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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