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虫号: 96793
注册: 2005-11-07
性别: GG
专业: 凝聚态物性 II ：电子结构

[交流] Elk version 1.4.22 has just been released.

Elk version 1.4.22 has just been released.

The main addition to this release is adiabatic LDA for linear-response
TDDFT and finite q-vectors.

Please see the release notes for the full list of changes.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik
Bultmark and Hardy Gross

-----------------------------------------------

elk-1.4.22
-Important:fixed bug in BSE calculations owing to incorrect rotation of
dielectric function matrix elements; thanks to Arkardy Davydov for
pointing this out
-BSE is now three separate tasks: 185 writes the BSE Hamiltonian to file,
186 diagonalises the Hamiltonian and 187 produces the BSE dielectric
function; thanks to Markus Meinert for suggesting this
-adiabatic local density approximation (ALDA) for linear-response TDDFT
now available; see example 'diamond-TDDFT-ALDA'
-added Markus' suggestion that the Tran-Blaha constant can now be read in
with the variable 'c_tb09'
-added new variable 'highq'; set this to .true. and the most important
parameters are set for a high-quality, well-converged calculation; see the
settings in the file 'readinput.f90'; thanks to Igor Mazin for all the
testing
-removed the variables 'lmaxinr' and 'fracinr' as they were unnecessary
-simplified TDDFT routines
-Important: the variable 'radkpt' has been redefined and should be made
larger by 2π ; (sorry about this, the original scale for this
variable was correct!)
-fixed problem with MPI that caused some LDA+U runs to crash; thanks to
Alaska Subedi for pointing this out
-added documentation
-several minor bug fixes and optimisations

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