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