exciting-news Mailing List for EXCITING

Dear All,

Elk version 11.0.2 has just been released.

This has several improvements to the Wannier90 interface including the 
ability to select individual angular momenta for the projectors. The 
tensor moment code has also been improved and can now output moments in 
the tesseral convention. Thanks to Markus Meinert, Wenhan Chen and 
Sebastian Kalhoefer for all their efforts.

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

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

elk-11.0.2
-further improved the Wannier90 interface; individual angular momentum 
values can be specified for each species (rather than just the maximum)
-updated the Wannier90 examples; thanks to Markus Meinert, Wenhan Chen, 
LN and Sebastian Kalhoefer for all the testing
-Wannier90 parameter generation now parallelised with OpenMP; thanks to 
Wenhan Chen
-added complicated magnetic FeGe Wannier90 example
-Sebastian Kalhoefer and LN added tesseral tensor moments
-removed the logical variables 'tm3vdl'
-added 'tm3type'; this is 0 for real tensor moments corresponding to 
Hermitian Gamma matrices, 1 for complex van der Laan tensor moments and 
2 for real tesseral tensor moments
-improved the GGA potential used in the atomic code; this results in a 
better starting density when 'xctsp' is set to a GGA functional
-changed the ULR density calculation back to double-precision
-fixed a problem with the TD 'step' vector potential
-Inho Lee fixed an issue with the documentation for 'genafieldt'
-fixed an issue which sometimes made CPU timings negative
-several improvements and optimisations
-added more documentation

Dear All,

Elk version 10.5.16 has just been released.

In this version, the potential-only meta-GGA functionals (such as 
Tran-Blaha '09) have been restored after being removed in an earlier 
version.

We've also added several new features including B-field-orbit coupling 
and B-field diamagnetic coupling. This allows for determination of the 
change in energy with respect to an external magnetic field for 
insulators. Thanks to Michael Fechner for the suggestion.

The code has had many optimisations and should be notciably faster for 
the majority of tasks. In particular, GW calculations have been 
considerably sped up thanks to a change to single-precision arithmetic 
and the introduction of banded matrix response functions and the 
screened interaction.

Also new is the ability to run fixed spin moment *magnitude* 
calculations. This allows the magnitude of the moment to be fixed but 
the direction remains variational.

Finally, Wenhan Chen added the option to read in spatially-dependent 
external magnetic fields for the ultra long-range ansatz.

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

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

elk-10.5.16
-restored potential-only meta-GGA functionals such as Becke-Johnson '06 
and Tran-Blaha '09; see elk/examples/meta-GGA/Si-Tran-Blaha
-added B-field-orbit coupling and B-field diamagnetic coupling; enabled 
by setting 'bforb' and 'bfdmag' to .true., respectively; thanks to 
Michael Fechner for the suggestion; experimental feature
-Wenhan Chen added the option to read in spatially-dependent external 
magnetic fields for the ultra long-range ansatz
-added fixed spin moment types (fsmtype) 4, 5 and 6; these yield fixed 
spin moment magnitudes for the total moment, muffin-tin moments or both, 
respectively; the directions are variational
-upgraded to Libxc version 7 and fixed an issue with setting the 
external parameters of functionals
-improved the efficiency of response function and GW calculations partly 
by switching to single-precision
-included an option treat the response function and screened interaction 
W as a banded matrix with matrix bandwidth determined by 'mbwgrf'
-added the option for density mixing; set 'mixrho' to .true. to enable 
this
-EPSINV.OUT is now also written to the RAM disk
-increased the predictor-corrector order of the radial Schrödinger and 
Dirac equations from 2 to 4
-many optimisations -- several tasks should be noticeably faster
-minor improvements and bug fixes
-added more documentation

Dear All,

Elk version 10.0.15 has just been released.

Most of the code is now considerably faster without incurring any loss 
of precision. This is thanks to more efficient use of the FFT as well as 
improved parallelism.

The phonon code has also been enhanced and now includes the non-analytic 
term in the dispersion which is calculated using the Born effective 
charges and the dielectric function. This gives the correct LO-TO 
splitting for polar semiconductors in the q → 0 limit. See the GaAs and 
hBC examples in the examples/phonons-superconductivity/ directory.

The ultra long-range ansatz and spin-dependent vector potentials have 
been further improved thanks to Wenhan Chen and Eddie Harris-Lee.

Elk has now been in continuous development for over 22 years.

Best wishes as ever,
Kay Dewhurst, Sangeeta Sharma, Lars Nordström, Francesco Cricchio, Oscar 
Grånäs and Hardy Gross.

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

elk-10.0.15
-considerable speed-up of most of the code thanks to improved use of the 
fast Fourier transform; real-time evolution is now over twice as fast
-improved DFPT phonon calculations for heavier atoms by changing how the 
Hellmann-Feynman derivative is evaluated
-improved symmetrisation of the phonon dispersions by enforcing time 
reversal symmetry
-non-analytic term for the LO-TO splitting in polar semiconductors can 
now be included by setting 'tphnat' to .true.; this requires that the 
dielectric function tensor and Born effective charges are calculated 
first
-new and updated phonon examples for hBC and GaAs in the 
elk/examples/phonons-superconductivity directory; thanks to Felix 
Kahlert for testing the GaAs example
-Eddie Harris-Lee added to the spin-current code
-Wenhan Chen added to the ultra long-range code
-the time- and k-point dependent excited charge and magnetisation can 
now be written every ntswrite steps by setting tdxrmk to .true.
-the calculated linear and non-linear optical components can now be 
specified with the number 'noptcomp' rather than having to list them 
individually with 'optcomp'
-fixed an issue with the Wannier90 spin-polarised matrix elements 
written to wannier.spn; the y-component had been negated
-the FFT prime factors can now be chosen with 'npfftg', 'npfftgc', 
'npfftq' and 'npfftw' for the G-vector, coarse G-vector, Q-vector (for 
ultra long-range) and Matsubara frequency FFTs, respectively
-Mössbauer hyperfine field calculations are now more accurate

Dear All,

Elk version 9.1.15 has just been released.

New features include the piezoelectric and magnetoelectric tensors. This 
are calculated using the Berry phase method of R. D. King-Smith and 
David Vanderbilt, Phys. Rev. B 47, 1651(R) (1993). See the examples in 
the elk/examples/piezoelectric and elk/examples/magnetoelectric 
directories for details.

We've also updated the code to enable exchange-correlation functionals 
with Laplacian terms. This is useful some types of meta-GGAs, including 
those which are 'de-orbitalised' using the method of D. Mejia-Rodriguez 
and S. B. Trickey, Phys. Rev. B 98, 115161 (2018). Partial 
de-orbitalisation has also been improved and now works with the complete 
range of kinetic energy density functionals in Libxc; see 
arXiv:2304.02363.

The change of large parts of the code to single-precision arithmetic has 
been completed. This includes Hartree-Fock, hybrid functionals, RDMFT, 
OEP, GW and the linear-response functions. All these methods are now 
considerably faster and more memory efficient as a result.

Finally, Elk has been recognized with a Community Leader Award by 
SourceForge; thanks to all the users and contributors for making the 
code as useful as it is, as well as for making the forums a congenial 
place for everyone.

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

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

elk-9.1.15
-added piezoelectric and magnetoelectric tensors as tasks 380 and 390, 
respectively; see the examples for details; these are currently 
experimental features
-exchange-correlation functionals with Laplacian terms now working; this 
includes the deorbitalised functionals of Mejia-Rodriguez and Trickey, 
Phys. Rev. B 98, 115161 (2018)
-improved the meta-GGA partial deorbitalisation: it now works with the 
complete range of kinetic energy density functionals in Libxc (see 
arXiv:2304.02363)
-improved the interface to Libxc
-removed potential-only meta-GGA functionals
-time-dependent Kohn-Sham states are now orthogonlised using a singular 
value decomposition every 'ntsorth' time-steps in order to improve 
stability; the default is 1000 time-steps
-new task 485 outputs the Fourier transform of the time-dependent total 
current J(ω)
-new input variable 'jtconst0' will, when set to .true., zero the 
constant part of J(t) before the dielectric function is calculated with 
tasks 480 and 481
-changed large parts of the code to single-precision arithmetic 
including Hartree-Fock, RDMFT, OEP, GW and the linear-response 
functions; as a consequence the code is considerably faster
-changed relational operator symbols such as .le., .gt., etc. to '<=', 
'>', etc. in line with modern Fortran style
-increased maximum allowed number of files on the RAM disk to 32
-many optimisations and minor bug fixes
-added more and improved existing OpenMP parallelism

Dear All,

Elk version 8.8.26 has just been released.

This version features molecular dynamics using atomic trajectories 
determined from the Hellman-Feynman + IBS forces. See the examples in 
the elk/examples/molecular-dynamics directory for details. This 
technique can also be used as a simple structural prediction method 
using simulated annealing. Furthermore, the molecular dynamics forces 
can be subsequently used in a TDDFT Ehrenfest calculation, although this 
should be considered an experimental feature.

The new version is faster and more stable for most tasks.

Also included are examples of the electron-phonon coupled Bogoliubov 
equations as described in Phys. Rev. B 105, 174509 (2022). See the 
elk/examples/Bogoliubov directory.

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


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

elk-8.8.26
-molecular dynamics now available with task=420/421; see the examples in 
the elk/examples/molecular-dynamics directory
-simulated annealing calculations for crystal structure discovery are 
now possible; see the example in 
elk/examples/molecular-dynamics/annealing; note that this is an 
experimental feature
-removed the 'msmooth' option
-restored the 'trimvg' option and enabled it by default; this makes 
calculations more stable
-changed the 'stable' options
-structural optimisation is now more reliable
-muffin-tin radii can now increase as well as decrease during structural 
optimisation or molecular dynamics runs
-added examples of the coupled electron-phonon Bogoliubov equations; see 
elk/examples/Bogoliubov
-added a 'step' type A-field; this corresponds to a vector potential 
which is switched on and off at given times
-improved the iterative eigenvalue method for the first-variational step
-minor optimisations and improvements

Dear All,


Elk version 8.4.6 has just been released.

This version has several important improvements and bug fixes, including 
a problem related to restarting TDDFT calculations (tasks 461 and 463). 
This was discovered by Antonio Sanna.

The second-order optics code has also been completely re-written and now 
follows the derivation and convention of Sipe and Ghahramani in Phys. 
Rev. B 48, 11705 (1993). Thanks go to Xavier Gonze for pointing out an 
error in our non-linear optics paper Phys. Rev. B 67, 165332 (2003). 
This has now been fixed in the code.

We also added 'batch' calculations as a new feature: this allows a 
single run of Elk to perform multiple calculations while varying a 
particular parameter. For example, you can produce an energy-vs-volume 
plot, or check the convergence of the magnetic moment with respect to 
the number of k-points, all in one run. See the examples in 
elk/examples/batch-calculations for details. Note that additional input 
and output variables will be added upon request.

Ultra-long range calculations have been significantly sped up, thanks to 
improvements in calculating the long-range density and magnetisation.

Finally, Elk has been recognized with a Community Choice award by 
SourceForge; thanks to all the users and contributors for making the 
code as useful as it is, as well as for making the forums a congenial 
place for everyone.


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

Dear All,

Elk version 7.2.42 has just been released.

The most significant improvement in this version is a new RAM disk 
feature for storing direct-access files in memory. This can be enabled 
with

ramdisk
  .true.

Storing files in RAM instead of on disk can dramatically speed up 
certain calculations (such as TDDFT), particularly on computers with 
shared, parallel filesystems. Please let us know of any problems which 
arise from this as we will probably enable it by default in the next 
release. The status of the RAM disk can be written out after any 
calculation with task=68. Note that direct-access files are still 
written to disk as usual but data is subsequently read in from memory, 
thus all tasks can be run as before without fear of data loss.

There are also many new optimisations throughout the code and further 
improvement of our new electron-phonon mean-field theory method.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordström and Hardy Gross.

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

elk-7.2.42
-added new RAM disk feature which allows Elk to store direct-access 
files in memory and can dramatically speed up calculations; enable this 
by setting 'ramdisk' to .true. in elk.in
-many optimisations throughout the code
-fixed an issue with the scissors operator in optical response code 
(task=320, 330, 331) for materials which are nearly metallic; thanks to 
Peter Elliott for pointing this out
-further improved the electron-phonon mean-field code
-added variables 'scalex', 'scaley' and 'scalez' to the input file; 
these allow scaling of the unit cell in the Cartesian directions

Dear All,


Elk version 7.1.14 has just been released.

This release improves the speed and memory footprint of the code, and is 
partly accomplished by switching some floating-point arithmetic in the 
second-variational step to single-precision.

We will continue this strategy to other parts of the code, in particular 
TDDFT and the ultra long-range method.

There are also bug fixes for the electron-phonon mean-field method. The 
spin density wave in bcc-Cr has been included as an example of the ultra 
long-range ansatz.


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

-------------------------------------------------------------
elk-7.1.14
-optimised the second-variational procedure by changing the muffin-tin 
dot
  products to single-precision arithmetic; this speeds up this step by at 
least a
  factor of two for large systems without losing overall precision or 
stability
-removed 'mixpack', 'phmixpack' and 'mixpacku' routines; Kohn-Sham 
potentials
  and fields are now stored in a single array accessed by pointer arrays; 
this
  removes the need for packing before and unpacking after mixing
-increased speed of direct access reads by removing unnecessary 'close'
  statements
-added an example for the ultra long-range method; see the input file in
  elk/examples/ultra-long-range/Cr-SDW/
-changed the Wannier90 .win file to improve the wannierisation 
convergence rate
-fixed several bugs in the electron-phonon mean-field method
-updated BLAS and LAPACK to version 3.9.0
-minor improvements and bug fixes

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).

Dear All,

We are pleased to announce the hands-on workshop

  Electronic Structure at the Cutting Edge with Elk

which will take place at the Max Planck Institute of Microstructure 
Physics, Halle (Saale), Germany from 3 to 7 September, 2018.

The tutorial will be grouped into the following main topics:

  1. Density functional theory (DFT) and the linearised augmented plane 
wave (LAPW) method
  2. Functionals, old and new
  3. Magnetism and the DFT+U method
  4. Many-body theory, the GW approximation and the Bethe-Salpeter 
equation
  5. Phonons, electron-phonon coupling and superconductivity
  6. Time-dependent density functional theory (TDDFT)
  7. Real-time evolution and spin dynamics

Each topic will presented by experts in that field and will be followed 
by a comprehensive hands-on session with Elk.

If you would like to attend then please send an email request to 
Sangeeta Sharma (sh...@mp...).

More information will be made available on the Elk website 
(http://elk.sourceforge.net/).


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

Dear All,

Elk version 4.3.6 has just been released.

The GW approximation is now available thanks to Arkadiy Davydov. It is a 
finite-temperature implementation and should work for insulators and 
metals, as well as non-collinear magnetism and spin-orbit coupling. This 
is still an experimental feature which can only output spectral 
functions on the real frequency axis. Nevertheless, we would appreciate 
any feedback from users trying this out. See the 'examples/GW' 
directory.

A great many optimizations and improvements have also been added over 
the past six months. In particular, lattice optimization is much more 
stable and Hartree-Fock, RDMFT, OEP and BSE are all noticeably faster. 
The Eliashberg function and electron-phonon coupling parameter should 
now be more accurate.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Oscar 
Grånäs and Hardy Gross

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

elk-4.3.6
-GW approximation now available thanks to Arkadiy Davydov; this is a 
finite temperature Matsubara implementation; currently it only 
calculates the k-point resolved spectral function on the real axis; see 
the 'examples/GW' directory (experimental)
-the GW approximation works with spin-orbit coupling and non-collinear 
magnetism; it can also be run after the optimized effective potential 
(OEP) method
-significant optimisations for Hartree-Fock, OEP, RDMFT and BSE
-fixed an minor bug in BSE
-greatly improved the stability of lattice optimisation; also reduced 
the variable 'deltast' to 0.001
-improved the convergence of the electron-phonon coupling parameter with 
respect to k-points; thanks to Xianxin Wu for the careful testing
-removed the variable 'epseph' which determined the sampling window for 
electron-phonon coupling
-added new automatic test for TDDFT time-evolution
-upgraded to LAPACK 3.7.0
-Elk now uses the LAPACK routine zheevd for diagonalisation which is 
faster than zheev
-changed the variable 'rstsf' to 'ssxc'
-the smearing width 'swidth' can now be set with temperature in kelvin 
using the variable 'tempk'

Dear All,

Elk version 4.0.15 has just been released.

We have spent the last few months converting the muffin-tin functions to 
a packed format. This is in anticipation of adding long-range physics to 
our time-evolution code, as well as the GW-approximation.

As a consequence of this, the whole code should be noticeably faster and 
more memory efficient. It is also fully backward and forward compatible. 
Please let us know if you discover any unusual behaviour in this version 
-- a great many routines had to be modified.

Also, Michael Fechner found a serious bug in the DFT+U code which has 
now been fixed. This was accidentally introduced in version 2.3.16 and 
may affect systems with atoms to which DFT+U is applied and which have 
symmetric equivalents.

The so-called reduced Stoner theory (RST) modification to the 
exchange-correlation functionals was added, see: L. Ortenzi, I. I. 
Mazin, P. Blaha, and L. Boeri, Phys. Rev. B 86, 064437 (2012). This can 
adjust the magnitude of the spin polarisation for all standard 
functionals and is correctly variational.

Finally, at the suggestion of Michael, we added a 'sticky' thread to the 
Elk User forum for announcing publications which use the Elk code. We 
would be grateful for all additions to this thread.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Oscar 
Grånäs and Hardy Gross.

Dear All,

Elk version 3.3.15 has just been made available.

In this release we focused on improving perturbation theory phonon 
calculations. Electron-phonon coupling has also been updated and now 
makes reliable predictions of coupling constants which are in good 
agreement with other codes.

Lots of general improvements in speed and memory efficiency have also 
been made and the code should be noticeably faster for many tasks.

There is a new type of mixer (robust adaptive mixing, mixtype=4) which 
should guarantee convergence for systems which are difficult to converge 
with Broyden or the default mixer. This may be useful for automated 
searches of new materials where mixing parameters cannot be tuned by 
hand.

A real-time TDDFT calculation now outputs an approximate instantaneous 
DOS as well as an effective temperature at each time step. These should 
be considered experimental features.

Work is currently progressing on the GW approximation which will be in 
the next release.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Oscar 
Grånäs and Hardy Gross

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

elk-3.3.15
-lots of optimisations of both speed and memory; many tasks should be 
noticeably faster
-added new 'robust adaptive mixer' (mixtype=4) which should be able to 
converge almost anything; there are no mixing parameters for this mixer; 
useful for materials searches when you have to be guaranteed 
convergence; slower to converge than the default mixing and Broyden 
mixing
-added missing term to DFPT phonons corresponding to the first-order 
change in occupancies and the Fermi energy for q=0; the phonon 
dispersion for MgB2 is now in excellent agreement with experiment and 
previous calculations
-the electron-phonon coupling code was greatly improved; produces very 
good coupling constants for Al, Nb, Pb and MgB2; all of which are in the 
'examples/phonons-superconductivity' directory
-new variable 'epseph' controls the Fermi surface sampling of the 
electron-phonon coupling matrix elements
-Markus Meinert created a script for calculating optical constants from 
the diagonal components of the dielectric tensor; it calculates the 
complex refractive index, reflectivity, absorption coefficient and EELS 
spectrum; available in the utilities directory
-real-time TDDFT now outputs a time-dependent DOS and effective 
temperature at each time step (experimental)
-setting 'uhighq=.true.' results in an ultra-high-quality calculation; 
when you absolutely have to have the best

Dear All,

Elk version 3.1.12 has just been released.

An inaccuracy in the scalar relativistic part of the code, which has 
existed for around 12 years, has been fixed. This may slightly affect 
calculations of heavy elements. Special thanks to Stefaan Cottenier, 
José A. Flores Livas and Marcin Dulak for the extensive calculations.

We further added to the TDDFT time-evolution part of the code. It is now 
possible to add constant and linearly increasing electric fields. In 
addition, the TDDFT code now works with DFT+U enabling the investigation 
of strongly correlated materials exposed to intense laser pulses.

A considerable amount of optimization work was also done which should 
result in noticably improved run times.

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

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

elk-3.1.12
-Important: fixed an inaccuracy in the scalar relativistic part of the 
code which has existed for around 12 years; this may slightly affect 
calculations of heavy elements; special thanks to Stefaan Cottenier, 
José A. Flores Livas and Marcin Dulak for the extensive calculations
-real-time evolution now works with DFT+U (experimental)
-added 'ramp' vector potential to time evolution code; this can simulate 
constant and constantly increasing electric fields; see manual for 
details; see the example Si-ramp
-lots of optimisations everywhere: code should be noticeably faster
-José made some changes to the 'highq' and 'vhighq' options
-fixed bug with non-collinear optimised effective potential (OEP)
-new task (150) writes out the Kohn-Sham-Dirac eigenvalues of the atomic 
species
-SS added two new f_xc kernels: single iteration bootstrap (fxctype=211) 
and revised bootstrap (RBO) (fxctype=212), see S. Rigamonti, et al., 
Phys. Rev. Lett. 114, 146402; added two examples: Ne-RBO and LiF-RBO
-improved the accuracy of the magnetic anisotropy energy (MAE) 
calculation by rotating the spherical coverings of the spherical 
harmonic transform; thanks to James Glasbrenner for testing
-David Ernsting found and fixed a bug in the Compton interpolation 
routine
-improved the stability of structural optimisation
-removed the smoothing option from the exchange-correlation magnetic 
field source projection routine
-the number of first-variational states for magnetic systems was twice 
as large as it needed to be: now fixed
-improved the vim syntax highlighting generator; run 'make vim' again
-organised the examples into categories
-minor bug fixes and improvements
-note for developers: changed some of the variable names related to 
atomic species (purely cosmetic)

Dear All,

Elk version 3.0.18 has just been released. This version contains several 
bug fixes, incremental improvements and speed-ups.

Sangeeta added a new exchange-correlation functional -- simply 
single-iteration bootstrap -- which provides accurate excitonic binding 
energies for many materials. We also fixed electron-phonon coupling and 
added several options for improving the accuracy of the code.

The magnetic anisotropy energy (MAE) calculation had two bugs which have 
now been fixed. Please check your existing MAE calculations to see if 
these had any effect.

Also try out the new syntax highlighting option for vim. This 
considerably improves the readability of the elk.in file.

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

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

elk-3.0.18
-fixed electron-phonon coupling again; thanks to Karel Carva and Elie 
Moujaes for the careful testing and discussion
-DFPT phonons now work with MPI
-SS added the 'single-iteration bootstrap kernel' for linear optics 
calculations; this is selected with fxctype=211; see the example 
'Ar-bootstrap-single'
-SS fixed a problem with RDMFT which had appeared in recent versions
-SS made minor changes to the non-linear optics code
-Important: fixed problem with the option 'cmagz' for forcing spin-orbit 
calculations to be collinear; this may affect MAE calculations; thanks 
to Martin Gmitra for finding this and the careful testing
-Important: fixed a problem with the magnetisation directions selected 
for MAE calculations
-reworked the 'ncgga' option for non-collinear GGA calculations; should 
be much more reliable now
-several important optimisations; the Hamiltonian matrix setup and 
density symmetrisation are now faster
-magnetic anisotropy energy (MAE) calculation now outputs the direction 
vectors; thanks to Galya Madzharova and Yu-ichiro Matsushita for the 
suggestion
-added option 'vhighq' for very high quality calculations;see example 
'Os-Delta'
-'highq' and 'vhighq' options now write out the parameters which are 
changed
-increased default 'lmaxmat' from 6 to 7
-added new option 'nxlo'; this adds extra local-orbitals to the species 
in order to make the APW functions smoother; this can make calculations, 
particularly of excited state properties, more accurate
-syntax highlighting now available for the vim editor; just run 'make 
vim' and highlighting will be enabled

Dear All,

Elk version 3.0.4 has just been released.

The main new feature of this version is real-time evolution in solids. 
This has been the PhD work of Kevin Krieger for the past three years. It 
is very much an experimental feature and thus not suitable for 
production work just yet.

David Ernsting and Stephen Dugdale also added electron momentum density 
plots which may be compared to Compton profiles. This is also 
experimental and should not be used for production work.

Several bug fixes have been made, and the code should be generally 
faster and more stable than the previous release.

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

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

elk-3.0.4
-real-time propagation for solids now available thanks to the 
considerable efforts of Kevin Krieger over the past three years; see the 
example 'Ni-laser-pulse'; this feature is highly experimental
-1D, 2D and 3D integrated electron momentum density (EMD) plots now 
available thanks to David Ernsting and Stephen Dugdale; these plots can 
be compared directly to Compton scattering profiles; see the examples 
'Li-Compton' and 'Ni-Compton'; still experimental
-electron-phonon coupling has now been fixed and is also available for 
linear-response phonons
-large number of optimizations made throughout code
-code is more memory efficient in many areas
-Arkardy Davydov found a bug in OpenMP nested parallelism for BSE which 
has now been fixed
-fixed bug in magnetic anisotropy energy (MAE) calculation found by José 
A. Flores Livas
-added option for automatically converting species from APW+l.o. to 
LAPW; see option 'nxapwlo' in manual
-greatly improved unit cell optimisation algorithm; now should be very 
stable; see example 'Ge-lattice-opt'
-Markus Meinert updated his 'blocks2columns.py' python code which should 
now work correctly with EPSILON_xx.OUT files
-modified the 'highq' defaults thanks to testest performed by Don Hamann 
described here
-full charge and spin response function can be written to file using 
task=331
-supercell phonons calculation now work with MPI
-removed use of OpenMP ATOMIC directive because of bug in ifort version 
11

Dear All,

We are pleased to announce the CECAM Tutorial Electronic Structure at 
the Cutting Edge with Elk at the CECAM-HQ-EPFL in Lausanne, Switzerland 
from August 10 to 14, 2015.

The tutorial will be grouped into the following main topics:

1. Density functional theory (DFT) and the linearised augmented plane 
wave (LAPW) method
2. Functionals, old and new
3. Magnetism and DFT+U
4. Many-body theory, the Bethe-Salpeter equation and optics
5. Phonons, electron-phonon coupling and superconductivity
6. Time-dependent density functional theory (TDDFT)
7. Real-time evolution and spin dynamics
8. Molecular dynamics
9. Materials prediction and machine learning
10. Density functional theory of quantum electrodynamics

Each topic will presented by experts in that field and will be followed 
by a comprehensive hands-on session with Elk.

Please visit the CECAM website 
(http://www.cecam.org/workshop-2-1111.html) for details about the venue 
and programme. Registration is now open.

This year we are organising a poster session and attendees are strongly 
encouraged to present their work. Your poster should be on a topic 
related to DFT or electronic structure, but need not necessarily have 
been performed using Elk. A prize for the best poster will be awarded at 
the end of the tutorial.

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

Dear All,

Elk version 2.3.22 has just been released.

New in this version are fixed tensor moment (FTM) calculations, see 
Phys. Rev. Lett. 103, 107202 (2009), coded by Francesco Cricchio, Lars 
and JKD. This is however an experimental feature and should not be used 
for production.

The code which makes the first-variational (FV) Hamiltonian real for 
systems with inversion symmetry has been restored in this version. In 
such cases, the FV calculation is faster by a factor of about four.

There have also been many additional optimisations and bug fixes in this 
version, and we recommend that you update your production binaries.

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

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

elk-2.3.22
-Lars Nordström, Francesco Cricchio and JKD added fixed tensor moment 
(FTM) calculations (experimental)
-LN made changes to the mixer routine which makes restarts smoother
-the Hamiltonian is now made real for systems with inversion symmetry; 
this was removed in the previous release because of a bug; the FV step 
is now up to four times faster
-fixed problem with symmetry breaking of tetragonal systems during 
lattice optimisation pointed out by various users
-further improved and stabilised lattice optimisation
-fixed a long-standing bug related to electron-phonon coupling pointed 
out by Matthieu Verstraete and Ryotaro Arita
-fixed a problem with electron-phonon coupling introduced in a previous 
version, discovered by user 'wuhuagumu' and Heung-Sik Kim
-TDDFT reponse code for both charge and magnetism has been made faster 
and more memory efficient
-creating a STOP file in the running directory now cleanly stops a 
structural optimisation run; as requested by James Mudd
-problem with nested OpenMP has now been fixed
-more OpenMP parallel loops have been added
-extended the use of BLAS throughout the code
-fixed bug which affected the running of task=120
-removed the 'frozencr' option for the moment because the core energy 
was incorrectly calculated; this will be restored in a later release
-various optimisations and minor bug fixes

Dear All,

Elk version 2.3.16 has just been released.

This version consists mainly of incremental improvements.

Lattice vector optimisation and calculation of the magnetic anisotropy 
energy (MAE) now function considerably better. Thanks go to various 
users for careful testing and many good suggestions.

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

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

elk-2.3.16
-DFT+U now works with multiple entries per atom; every mention of LDA+U 
has now changed to DFT+U to reflect the generality of the method, and to 
give it an air of respectibility; for example, the block 'lda+u' is now 
'dft+u'; old input files will still work fine
-greatly improved the magnetic anisotropy energy (MAE) calculations, 
thanks to suggestions by various users; the crystal is now rotated 
instead of the magnetisation direction
-fractional atomic species can now be generated on the fly using the 
'fspecies' block; see the example 'fractional-species'; note that the 
atomic mass is only an estimate in these species files; this is useful 
for the virtual crystal approximation (VCA)
-spin-orbit coupling can now be used with strictly collinear 
calculations by using 'cmagz=.true.'; this will speed up the calculation 
considerably; use only when the system is genuinely collinear
-unstable non-collinear GGA calculations can now be stabilised by 
setting 'ncgga=.true.'
-improved the speed and stability of the lattice vector optimisation; 
thanks to forum discussions regarding BaTiO3
-added the lattice optimisation of BaTiO3 to the examples directory; 
thanks to David Tompsett
-geometry optimisation should now work fine with MPI -added highly 
converged osmium example 'Os-convergence' thanks to a lengthy discussion 
on the forum started by Marcin Dulak; also increased the value of 
'lmaxmat' for the 'highq' option thanks to Marcin's careful testing
-Important: greatly improved the code setup and compilation thanks to 
suggestions by Marcin Dulak; all compiler options are now in the file 
'elk/make.inc'; the Makefile in 'elk/src' no longer requires 
modification
-new variable 'rotavec' available in elk.in; this is a rotation 
specified in axis-angle convention which allows the rotation of the 
crystal axes
-thanks go to Rich Martin and collaborator Wen for useful testing and 
suggestions
-improved the DFPT phonon calculations and added the example 
'Nb-phonon-DFPT'
-decreased the chance of accidentally triggering the convergence 
indicator in the self-consistent loop thanks to a suggestion from Markus 
Meinert
-fixed problem with the routine 'nonlinopt', pointed out by user Sabrina 
and Koichi Kitahara
-improved the OpenMP efficiency in parts by using '$OMP ATOMIC' instead 
of '$OMP CRITICAL'
-change the names of various internal subroutines; for example 
'seceqnfv' is now 'eveqnfv'
-thanks go to Igor Mazin, Konrad Bussmann and James Glasbrenner for some 
very useful improvments
-fixed problem with species generation and MPI pointed out by Marcin 
Dulak
-fixed problem with use of Fortran 'APPEND' flag thanks to user Alaska
-updated the fundamental constants and conversion factors to CODATA 2008 
recommended values
-Important: updated code for compatibility with Libxc version 2.2.0; see 
the manual and note the change in compilation instructions
-fixed problem with the routine 'energyfdu' which affected DFT+U 
calculations with 'inpdftu=4' (input of Yukawa screening length)
-Important: temporarily switched of the conversion of the Hamiltonian to 
a real symmetric problem because of possible bug; the only effect of 
this is that the code is slower for systems with inversion symmetry; 
this will be fixed in the next release
-minor bug fixes and optimisations

Dear All,

Elk version 2.2.10 has been released.

This is mainly for fixing a bug in the evaluation of the expectation 
values of L, S and J. Thanks to Sonu Sharma and Michael Fechner for 
reporting this.

The calculation of the magnetic anisotropy energy (MAE) has been 
slightly improved. Related to this is a new variable 'socscf' which is 
the scaling factor of the spin-orbit coupling term in the Hamiltonian. 
This can be used to increase the effect of spin-orbit coupling and 
produce larger MAE's, which can be useful if the MAE is small.

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

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

elk-2.2.10
-fixed problem reported by Sonu Sharma and Michael Fechner with 
calculation of expectation values L, S and J
-slightly improved the magnetic anisotropy energy (MAE) calculation
-added new variable 'socscf' which scales the spin-orbit interaction 
term in the Hamiltonian; this allows calculation by interpolation of the 
MAE for cases where the MAE is small
-added new variables to VARIABLES.OUT

Dear All,

Elk version 2.2.9 has just been released.

This version fixes a problem with fixed spin moment (FSM) calculations 
discovered by Jagdish Kumar.

New in this release is the ability to write the most important variables 
of the code to the file VARIABLES.OUT. The contents of this file will 
enable other codes to interface more easily to Elk.

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

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

elk-2.2.9
-fixed problem with fixed spin moment (FSM) calculations pointed out by 
Jagdish Kumar
-added new output file VARIABLES.OUT; this is for developers wanting to 
interface their codes to Elk; it contains most of the useful variables 
required for reading the Elk binary files; if you would like a variable 
added then just send me a mail; enabled when 'wrtvars' is set to .true.
-minor cosmetic changes

Dear All,

Elk version 2.2.8 has just been released.

This version fixes a serious bug introduced in version 2.2.5 which 
affects properties computed with GGA. This was discovered by Jan Balluff 
and Markus Meinert.

The new version is also considerably faster than the previous version 
thanks to further improvements in the treatment of functions inside the 
muffin-tin.

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

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

elk-2.2.8
-Important: fixed serious bug discovered by Jan Balluff and Markus 
Meinert which produced erroneous magnetic moments with GGA; this only 
affects version 2.2.5; sorry about that
-even more substantial speed-ups for most parts of the code
-fixed MPI problem with the magnetic anisotropy energy (MAE) routine 
reported by Konrad Bussmann and José A. Flores-Livas
-minor bug fixes and improvements

Dear All,

Elk version 2.2.5 has just been released.

This version is substantially faster and more stable thanks to a variety 
of optimisations. This improvement affects almost all features of Elk. 
Furthermore, a combination of better species files and a more 
sophisticated linearisation energy search algorithm has increased the 
general reliability of the code.

The lattice vector optimisation is now more mature and exploits symmetry 
completely. Fewer total energy calculations are required to compute the 
symmetry-reduced stress tensor required for a structural optimisation 
step.

Lastly, Elk can now compute the magnetic anisotropy energy (MAE) 
automatically. This is an experimental feature, but any feedback would 
be certainly appreciated.

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

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

elk-2.2.5
-dramatic speed-up for most parts of the code thanks to some (fairly 
obvious) optimisations
-greatly improved lattice vector optimisation
-automatic determination of the magnetic anisotropy energy (MAE) with 
'task=28' (experimental); see the example 'FeCo-MAE'
-the variable 'nempty' is now a real number; see manual entry
-magnitude of total magnetisation vector written to MOMENTM.OUT
-improved the species files
-made the linearisation energy search more reliable
-reduced the annoying 'linearisation energy not found' warning

Dear All,

Elk version 2.2.1 has been released. Elk can now perform full unit cell 
relaxation, including the lattice vectors. It can be run unconstrained 
(latvopt=1) or in iso-volumetric mode (latvopt=2). See the examples 
'Ge-lattice-opt' and 'MgB2-lattice-opt'.

Any feedback will be appreciated.

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

Dear All,

Elk version 2.1.25 has been released. This contains several fixes to 
the previous beta release.

This is the also version we will use during the Elk Tutorial.

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

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

elk-2.1.25
-fixed several problems with the previous (beta) release; thanks to 
Markus Meinert for the exhaustive checking
-magnetic hyperfine fields are now correctly calculated thanks to MM
-added missing items to the manual
-added the example 'Si-phonon-DFPT'
-thanks to Kari Ruotsalainen, Aleksay Golovchan and Vladimir Nazarov 
for pointing out bugs in 2.1.22 - now fixed
-added estimation of direct gap to INFO.OUT; thanks to user Sean for 
suggesting this
-this is the version that will be used for the Elk Turorial
-see you in Lausanne!