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Elk / News: Recent posts

Elk version 2.3.22

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.... read more

Posted by John Kay Dewhurst 2014-05-22

Elk version 2.3.16 released

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... read more

Posted by John Kay Dewhurst 2014-04-15

Elk version 2.2.10 released

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.... read more

Posted by John Kay Dewhurst 2013-12-02

Elk version 2.2.9 released

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... read more

Posted by John Kay Dewhurst 2013-11-07

Elk version 2.2.8 released

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... read more

Posted by John Kay Dewhurst 2013-10-30

Elk version 2.2.5 released

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.... read more

Posted by John Kay Dewhurst 2013-10-03

Elk version 2.2.1 released

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

Posted by John Kay Dewhurst 2013-09-20

Elk version 2.1.25 released

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 Tutorial
-see you in Lausanne!

Posted by John Kay Dewhurst 2013-07-13

Elk version 2.1.22 (beta) released

Dear All,

In anticipation of the upcoming CECAM Elk Tutorial, we are releasing a beta version 2. This is a test version that is unsuitable for production, but may be used to test the new features of the code.

The main new addition is linear-response phonons using density functional perturbation theory. This has been under intense development for over a year, and is nearly ready for production. There are a few remaining problems with the implementation which will be hopefully resolved prior to the Tutorial.... read more

Posted by John Kay Dewhurst 2013-06-27

Elk version 1.4.18 released

Dear All,

Elk version 1.4.18 has just been released.

This version has some important bug fixes. Problems with spin-unpolarised
native GGA functionals as well as the spin-polarised libxc GGA functionals
were discovered and solved.

Also, meta-GGA now works properly for magnetic materials, thanks to
collaboration with Miguel Marques and Silvana Botti at Université Lyon.

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

Posted by John Kay Dewhurst 2012-03-05

Elk version 1.4.5 released

Dear All,

Elk version 1.4.5 has just been released.

The main new addition to his version is meta-GGA which uses the kinetic energy density as a variational parameter in addition to the density and magnetisation. This is still an experimental feature so any feedback would be appreciated. Works in combination with most other features including non-collinear magnetism. Requires the Libxc functional library.... read more

Posted by John Kay Dewhurst 2011-11-30

Elk version 1.3.30 released

Dear All,

Elk version 1.3.30 has just been released.

Included in this release are some of the requests made at the CECAM Elk Tutorial in Lausanne. Several other optimisations, bug fixes and improvements have also been made.

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

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

elk-1.3.30
-removed factor of 2 from the BSE exchange term, this has little effect on spectra in the optical range; spotted by Markus Meinert after careful investigation of core-state BSE spectra
-M. Meinert also improved the 'CaO-BSE-core' and 'Fe-XMCD' examples
-fixed problem with symmetry discovered by Alexey Baranov
-calculation of the partial DOS is now parallel, thanks to suggestions from Anton Filanovich
-various optimisations; including some ideas from Anton Kozhevnikov
-iterative diagonalisation is now much faster
-improved the adaptive mixing scheme
-improved the initial stability of the self-consistent loop, thanks to discussions with Lars Nordstrom
Notes for developers
-inverse indices from 'idxis', 'idxia', 'idxil' and 'idxim' for species, atoms and angular momenta are now available, thanks to A. Kozhevnikov
-the arguments to hmlaa, hmlalo, hmllolo, olpaa, olpalo, olplolo have changed

Posted by John Kay Dewhurst 2011-08-19

Elk version 1.3.22 released

Dear All,

Elk version 1.3.22 has been released.

This fixes a minor bug which occurs specifically with the Intel compiler version 10 and OpenMP. The fix was urgent because of the upcoming CECAM conference.

We also used opportunity to simplify and improve the 'setup' script.

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

Posted by John Kay Dewhurst 2011-07-14

Elk version 1.3.20 released

Dear All,

Elk version 1.3.20 has just been released.

This release is mainly for bug fixes and minor changes.

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

------------------------------
elk-1.3.20
-added directionality to the TDDFT code; thanks also to Vladimir Nazarov for discussions
-a pre-print is now available for the new TDDFT 'bootstrap' kernel: arXiv:1107.0199v1 [cond-mat.mtrl-sci]
-added the scissor correction to the RPA inverse dielectric function in EPSINV_RPA.OUT
-fixed a problem with running geometry optimisation with MPI; thanks to
Arkady Davydov and Antonio Sanna for discussions
-geometry optmimisation has changed: now the geometry, interatomic distances, final total energies and forces are stored for each optimisation step in GEOMETRY_OPT.OUT, IADIST_OPT.OUT, TOTENERGY_OPT.OUT and FORCES_OPT.OUT
-removed geometry optmisation from the ground-state calculation and put it in a separate subroutine
-reduced pseudocharge density constant (lnpsd) because the spherical
bessel function order could be too large; may change total energies slightly
-q-points and weights written to QPOINTS.OUT
-minor changes and optimisations

Posted by John Kay Dewhurst 2011-07-13

Elk version 1.3.15 released

Dear All,

Elk version 1.3.15 has just been released.

This fixes a serious bug introduced in the last version, affecting some
tasks (such as DOS plotting) for crystals with non-symorphic symmetries.

Antonio Sanna added an Eliashberg equation solver, which calculates the superconducting gap as a function of temperature.

S. Sharma, J. K. Dewhurst, A. Sanna and E. K. U. Gross added a new TDDFT functional: the 'bootstrap' kernel, for calculating linear optical spectra. A publication is currently in preparation, and we would appreciate any feedback. See the example 'LiF-TDDFT-bootstrap'.... read more

Posted by John Kay Dewhurst 2011-06-29

Elk version 1.3.2 released

Dear All,

Elk version 1.3.2 has just been released.

We now have basic linear-response time dependent density functional theory (TDDFT) for calculating the optical response of materials. Currently, only the dynamical long-range correction functional [Phys. Rev. B 69, p155112 (2004)] is implemented, but we will add more sophisticated functionals in future releases.

BSE has been improved with a bug fixed, additional parallelism, and the ability to choose the valence and conduction states which can be used in the kernel. This allows for the calculation of x-ray spectra for core states (see the example 'CaO-BSE-core').... read more

Posted by John Kay Dewhurst 2011-05-30

Elk version 1.2.20 released

Dear All,

Elk version 1.2.20 has just been released.

The main changes have been in improving the BSE code: this now works
beyond the Tamm-Dankoff approximation.

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

------------------------------
elk-1.2.20
-the Bethe-Salpeter equation (BSE) for linear optics now works beyond the
Tamm-Dankoff approximation
-RPA and BSE calculations now use full wavefunctions instead of plane waves
-removed the Coulomb regulator from the calculation of RPA dielectric
function, instead used the analytic results for the head and the wings of
the matrix (thanks to Vladimir Nazarov for discussions)
-improved the stability of radial Dirac and Schrodinger integrators
(thanks to Alexei Baranov, Frank Wagner and Ondrej Certik for discussions)
-added more block descriptions to the manual (thanks to various people for
pointing out omissions)
-various optimisations

Posted by John Kay Dewhurst 2011-03-17

CECAM Elk Tutorial

We are pleased to announce the CECAM Tutorial Electronic Structure with the Elk Code in Lausanne, Switzerland from 18 to 23 July, 2011.

The tutorial will be grouped into the following main topics:

1. Density functional theory (DFT) and the linearised augmented plane wave (LAPW) method
2. Magnetism
3. Many-body theory and optics
4. Phonons and superconductivity
5. Reduced density matrix functional theory (RDMFT)
6. Time-dependent density functional theory (TDDFT) and optimal control... read more

Posted by John Kay Dewhurst 2011-01-15

Elk version 1.2.15 released

Dear All,

Elk version 1.2.15 has just been released.

This version now has a sophisticated Bethe-Salpeter equation solver for determining accurate macroscopic dielectric functions beyond RPA. In addition, the code can now generate density and magnetic structure factors thanks to A. Baranov. We've also made the code more MPI-friendly and parallelised many more parts of the code with MPI, allowing it to be run across a cluster.... read more

Posted by John Kay Dewhurst 2011-01-15

Elk version 1.1.4 released

Dear All,

Elk version 1.1.4 has just been released.

Message passing interface (MPI) parallelism has at last been implemented in the code. It also works in conjunction with OpenMP as an efficient parallel hybrid. Currently, only ground state calculations work with MPI, but we will extend this to more parts of the code in the near future.

S. Sharma has added the susceptibility tensor for non-linear optical second-harmonic generation (SHG), and JKD has included spin-orbit correction for the momentum matrix elements.... read more

Posted by John Kay Dewhurst 2010-08-08

Elk version 1.0.17 released

Dear All,

This version fixes a problem with Fermi surface plotting which was introduced in the previous release.

Also, E. K. U. Gross is now a main developer of Elk.

Best wishes,
J. K. Dewhurst, S. Sharma
L. Nordstrom, F. Cricchio, F. Bultmark
E. K. U. Gross

Posted by John Kay Dewhurst 2010-04-20

Elk version 1.0.16 released

Dear All,

Elk version 1.0.16 has just been released and is available from
http://elk.sourceforge.net/

This version has a variety of new features and several bugs have been fixed.

As usual, we have also tried to make it simpler and faster than the
previous version.

Best wishes,
J. K. Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio and F. Bultmark

Posted by John Kay Dewhurst 2010-04-15

Elk version 1.0.0 released

Dear All,

Elk version 1.0.0 has been released. The code is now officially out of beta.

Best wishes,
Kay Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio and F. Bultmark

Posted by John Kay Dewhurst 2010-01-01

Elk version 0.9.279 released

Dear All,

This is a minor update to Elk which fixes a few problems with the new LDA+U implementation.

Also the generalised gradient approximation (GGA) is now consistent with non-collinear magnetism (i.e. the exchange correlation energy is invariant under a global spin rotation).

In other news, we are pleased to announce that the cover of this week's (September 4) Physical Review Letters was generated with the Elk code.... read more

Posted by John Kay Dewhurst 2009-09-06

Elk version 0.9.278 released

Dear All,

Elk version 0.9.278 is now available from http://elk.sourceforge.net/

The main change in this release is an extension of the LDA+U functionality, specifically:

-parameters of LDA+U calculation can now be provided in 5 different ways:
1 - U and J
2 - Slater parameters
3 - Racah parameters
4 - Yukawa screening length (individual determination of Slater parameters through a screened Yukawa potential; in this way the number of free parameters is reduced to one, see Phys. Rev. B 80, 035121 (2009))
5 - U (and automatic determination of the corresponding Yukawa screening length to determine the Slater parameters as in (4))... read more

Posted by John Kay Dewhurst 2009-08-28