[Wien] New WIEN2k-21.1 version available.

[Peter Blaha]

Dear WIEN2k users,

I would like to announce a new WIEN2k version WIEN2k_21.1.
It is available for download (as usual free of charge) with your 
wien2k-accounts.

Besides several bug fixes and many small improvements and speedups, the 
main new features are:

all scripts have been changed to "tcsh" (instead of "csh")

all python programs  are compatible with Python 3

all fortran sources should be compatible with the latest  gfortran compiler

local mBJ:  (allows mBJ calculations for interfaces, surfaces and finite 
systems). In addition we calculate the kinetic energy density "tau" 
directly, not via the vresp files (more accurate)

mstar: a new program for calculating band masses (thanks to O. Rubel)

rendos: a modification of the partial DOS, which eliminates the 
interstitial such that the sum of all partial DOS = total DOS. It gives 
in particular a better estimate of the PDOS of delocalized states (like 
metal 4s, ...)

optimize_abc_lapw: a highly parallel and efficient script which allows 
you to find a,b,c_opt for tetragonal, hexagonal and orthorhombic unit cells.

mixer: new version should be more stable and faster. It has also a new 
feature using some "CONSTRAINTs", which allows to search for transition 
states or energy barriers of a reaction.

A detailed list of changes can be found at:
http/www.wien2k.at/reg_user/updates

Best regards
Peter Blaha and the WIEN2k team

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