[Elk-news] Elk version 7.0.12 released

[J. K. D. <dew...@mp...>]

Dear All,


Elk version 7.0.12 has just been released.

This release includes a new method coded by Chung-Yu Wang for including 
the electron-phonon interaction at the mean-field level.

Alyn James added an interface to the dynamical mean-field theory (DMFT) 
code TRIQS. For the moment this is a separate branch and can be 
downloaded here: https://github.com/AlynJ/Elk_interface-TRIQS

The ultra long-rage code has been further improved and the method has 
been published here: 
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.125.256402

This version also contains many optimisations, improvements and bug 
fixes. Note that a serious bug in the DFT+U code was discovered and 
fixed. This affects dftu=3 (interpolation of FLL and AFM) and previous 
calculations for this DFT+U type should be checked.


Best wishes,

Kay Dewhurst, Sangeeta Sharma, Lars Nordström, Francesco Cricchio, Oscar 
Grånäs and Hardy Gross


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

elk-7.0.12
-Chung-Yu Wang added electron-phonon mean-field theory; this is a new 
method and
  still highly experimental
-Alyn James wrote an interface for Elk to the DMFT code TRIQS; this 
interface is
  maintained in a separate branch of the Elk code:
  https://github.com/AlynJ/Elk_interface-TRIQS
-fixed serious problem with DFT+U for dftu=3 (interpolation of FLL and 
AFM);
  this bug was introduced some time ago; we recommend that you check any 
previous
  calculations which use dftu=3
-lots of optimisations throughout the code
-further improved Ehrenfest dynamics
-added the calculation of Born effective charges using Ehrenfest 
dynamics
  (task=478); this is intended as a test for the method; Born effective 
charges
  are more accurately calculated with the King-Smith and Vanderbilt 
method
  (task=208)
-Pietro Bonfa found and fixed several problems with the calculation of 
Mössbauer
  hyperfine fields
-PB also added a new Mössbauer example: antiferromagnetic NiF2; see the
  examples/Mossbauer/NiF2 directory
-Ronald Cohen fixed a bug in iso-volumetric lattice optimisation
-RC also discovered a problem with the Wu-Cohen '06 GGA functional which 
has now
  been fixed
-RC also suggested an efficiency improvement to the non-linear optics 
code
-added tests for non-linear optics
-Antonio Sanna helped fix a bug with TD forces
-Karel Carva discovered that lmaxo should be at least 7 for phonopy 
calculations
-change the default ntswrite from 10 to 500 time steps in order to 
reduce I/O
-confirmed compatibility with Libxc version 5.1.0
-Further improved the ultra long-range code; the method has now been 
published:
  T. Müller, S. Sharma, E. K. U. Gross, and J. K. Dewhurst, Phys. Rev. 
Lett. 125,
  256402 (2020).