Recent changes to newshttps://sourceforge.net/p/elk/news/Recent changes to newsenFri, 29 Jul 2016 09:19:30 -0000Elk version 4.0.15 releasedhttps://sourceforge.net/p/elk/news/2016/07/elk-version-4015-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 4.0.15 has just been released.</p>
<p>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.</p>
<p>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.</p>
<p>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.</p>
<p>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.</p>
<p>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.</p>
<p>Best wishes,<br/>
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Oscar Grånäs and Hardy Gross.</p></div>John Kay DewhurstFri, 29 Jul 2016 09:19:30 -0000https://sourceforge.netda31c33442897ced5b00536281c02a838640e963Elk version 3.3.15 releasedhttps://sourceforge.net/p/elk/news/2016/01/elk-version-3315-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 3.3.15 has just been made available.</p>
<p>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.</p>
<p>Lots of general improvements in speed and memory efficiency have also been made and the code should be noticeably faster for many tasks.</p>
<p>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.</p>
<p>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.</p>
<p>Work is currently progressing on the GW approximation which will be in the next release.</p>
<p>Best wishes,<br/>
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Oscar Grånäs and Hardy Gross</p>
<hr/>
<p>elk-3.3.15<br/>
-lots of optimisations of both speed and memory; many tasks should be noticeably faster<br/>
-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<br/>
-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<br/>
-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<br/>
-new variable 'epseph' controls the Fermi surface sampling of the electron-phonon coupling matrix elements<br/>
-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<br/>
-real-time TDDFT now outputs a time-dependent DOS and effective temperature at each time step (experimental)<br/>
-setting 'uhighq=.true.' results in an ultra-high-quality calculation; when you absolutely have to have the best</p></div>John Kay DewhurstFri, 15 Jan 2016 23:25:58 -0000https://sourceforge.net6ede07c85db19725da286572cd77da94ddc26ebaElk version 3.1.12 releasedhttps://sourceforge.net/p/elk/news/2015/07/elk-version-3112-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 3.1.12 has just been released.</p>
<p>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.</p>
<p>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.</p>
<p>A considerable amount of optimization work was also done which should result in noticeably improved run times.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-3.1.12<br />
-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<br />
-real-time evolution now works with DFT+U (experimental)<br />
-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<br />
-lots of optimisations everywhere: code should be noticeably faster<br />
-José made some changes to the 'highq' and 'vhighq' options<br />
-fixed bug with non-collinear optimised effective potential (OEP)<br />
-new task (150) writes out the Kohn-Sham-Dirac eigenvalues of the atomic species<br />
-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<br />
-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<br />
-David Ernsting found and fixed a bug in the Compton interpolation routine<br />
-improved the stability of structural optimisation<br />
-removed the smoothing option from the exchange-correlation magnetic field source projection routine<br />
-the number of first-variational states for magnetic systems was twice as large as it needed to be: now fixed<br />
-improved the vim syntax highlighting generator; run 'make vim' again<br />
-organised the examples into categories<br />
-minor bug fixes and improvements<br />
-note for developers: changed some of the variable names related to atomic species (purely cosmetic)</p></div>John Kay DewhurstThu, 02 Jul 2015 11:17:34 -0000https://sourceforge.net1ccaff55908f760112971efc0bd782ed7a75a0acElk version 3.0.4 releasedhttps://sourceforge.net/p/elk/news/2015/02/elk-version-304-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 3.0.4 has just been released.</p>
<p>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.</p>
<p>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.</p>
<p>Several bug fixes have been made, and the code should be generally faster and more stable than the previous release.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-3.0.4<br />
-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<br />
-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<br />
-electron-phonon coupling has now been fixed and is also available for linear-response phonons<br />
-large number of optimizations made throughout code<br />
-code is more memory efficient in many areas<br />
-Arkardy Davydov found a bug in OpenMP nested parallelism for BSE which has now been fixed<br />
-fixed bug in magnetic anisotropy energy (MAE) calculation found by José A. Flores Livas<br />
-added option for automatically converting species from APW+l.o. to LAPW; see option 'nxapwlo' in manual<br />
-greatly improved unit cell optimisation algorithm; now should be very stable; see example 'Ge-lattice-opt'<br />
-Markus Meinert updated his 'blocks2columns.py' python code which should now work correctly with EPSILON_xx.OUT files<br />
-modified the 'highq' defaults thanks to testest performed by Don Hamann described here<br />
-full charge and spin response function can be written to file using task=331<br />
-supercell phonons calculation now work with MPI<br />
-removed use of OpenMP ATOMIC directive because of bug in ifort version 11</p></div>John Kay DewhurstThu, 12 Feb 2015 14:34:24 -0000https://sourceforge.netfd7ed8ecd7c8972a80b9c29ef80d4211754b1e05Elk version 2.3.22https://sourceforge.net/p/elk/news/2014/05/elk-version-2322/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 2.3.22 has just been released.</p>
<p>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.</p>
<p>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.</p>
<p>There have also been many additional optimisations and bug fixes in this version, and we recommend that you update your production binaries.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-2.3.22<br />
-Lars Nordström, Francesco Cricchio and JKD added fixed tensor moment (FTM) calculations (experimental)<br />
-LN made changes to the mixer routine which makes restarts smoother<br />
-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<br />
-fixed problem with symmetry breaking of tetragonal systems during lattice optimisation pointed out by various users<br />
-further improved and stabilised lattice optimisation<br />
-fixed a long-standing bug related to electron-phonon coupling pointed out by Matthieu Verstraete and Ryotaro Arita<br />
-fixed a problem with electron-phonon coupling introduced in a previous version, discovered by user 'wuhuagumu' and Heung-Sik Kim<br />
-TDDFT reponse code for both charge and magnetism has been made faster and more memory efficient<br />
-creating a STOP file in the running directory now cleanly stops a structural optimisation run; as requested by James Mudd<br />
-problem with nested OpenMP has now been fixed<br />
-more OpenMP parallel loops have been added<br />
-extended the use of BLAS throughout the code<br />
-fixed bug which affected the running of task=120<br />
-removed the 'frozencr' option for the moment because the core energy was incorrectly calculated; this will be restored in a later release<br />
-various optimisations and minor bug fixes</p></div>John Kay DewhurstThu, 22 May 2014 08:48:33 -0000https://sourceforge.net4374438cb657bc9bd067de1316ca47db5fa4640eElk version 2.3.16 releasedhttps://sourceforge.net/p/elk/news/2014/04/elk-version-2316-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 2.3.16 has just been released.</p>
<p>This version consists mainly of incremental improvements.</p>
<p>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.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-2.3.16<br />
-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<br />
-greatly improved the magnetic anisotropy energy (MAE) calculations, thanks to suggestions by various users; the crystal is now rotated instead of the magnetisation direction<br />
-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)<br />
-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<br />
-unstable non-collinear GGA calculations can now be stabilised by setting 'ncgga=.true.'<br />
-improved the speed and stability of the lattice vector optimisation; thanks to forum discussions regarding BaTiO3<br />
-added the lattice optimisation of BaTiO3 to the examples directory; thanks to David Tompsett<br />
-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<br />
-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<br />
-new variable 'rotavec' available in elk.in; this is a rotation specified in axis-angle convention which allows the rotation of the crystal axes<br />
-thanks go to Rich Martin and collaborator Wen for useful testing and suggestions<br />
-improved the DFPT phonon calculations and added the example 'Nb-phonon-DFPT'<br />
-decreased the chance of accidentally triggering the convergence indicator in the self-consistent loop thanks to a suggestion from Markus Meinert<br />
-fixed problem with the routine 'nonlinopt', pointed out by user Sabrina and Koichi Kitahara<br />
-improved the OpenMP efficiency in parts by using '$OMP ATOMIC' instead of '$OMP CRITICAL'<br />
-change the names of various internal subroutines; for example 'seceqnfv' is now 'eveqnfv'<br />
-thanks go to Igor Mazin, Konrad Bussmann and James Glasbrenner for some very useful improvments<br />
-fixed problem with species generation and MPI pointed out by Marcin Dulak<br />
-fixed problem with use of Fortran 'APPEND' flag thanks to user Alaska<br />
-updated the fundamental constants and conversion factors to CODATA 2008 recommended values<br />
-Important: updated code for compatibility with Libxc version 2.2.0; see the manual and note the change in compilation instructions<br />
-fixed problem with the routine 'energyfdu' which affected DFT+U calculations with 'inpdftu=4' (input of Yukawa screening length)<br />
-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<br />
-minor bug fixes and optimisations</p></div>John Kay DewhurstTue, 15 Apr 2014 19:32:22 -0000https://sourceforge.netc3fd85c755cbf5b1f1069f316088701a25a52950Elk version 2.2.10 releasedhttps://sourceforge.net/p/elk/news/2013/12/elk-version-2210-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 2.2.10 has been released.</p>
<p>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.</p>
<p>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.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-2.2.10<br />
-fixed problem reported by Sonu Sharma and Michael Fechner with calculation of expectation values L, S and J<br />
-slightly improved the magnetic anisotropy energy (MAE) calculation<br />
-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<br />
-added new variables to VARIABLES.OUT</p></div>John Kay DewhurstMon, 02 Dec 2013 18:26:31 -0000https://sourceforge.netf8874267204242eefc5c78de81600f77e7c1be37Elk version 2.2.9 releasedhttps://sourceforge.net/p/elk/news/2013/11/elk-version-229-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 2.2.9 has just been released.</p>
<p>This version fixes a problem with fixed spin moment (FSM) calculations discovered by Jagdish Kumar.</p>
<p>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.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-2.2.9<br />
-fixed problem with fixed spin moment (FSM) calculations pointed out by Jagdish Kumar<br />
-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.<br />
-minor cosmetic changes</p></div>John Kay DewhurstThu, 07 Nov 2013 00:21:25 -0000https://sourceforge.netbd20fa583086d775be2efee59b1dabde587687f3Elk version 2.2.8 releasedhttps://sourceforge.net/p/elk/news/2013/10/elk-version-228-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 2.2.8 has just been released.</p>
<p>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.</p>
<p>The new version is also considerably faster than the previous version thanks to further improvements in the treatment of functions inside the muffin-tin.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-2.2.8<br />
-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<br />
-even more substantial speed-ups for most parts of the code<br />
-fixed MPI problem with the magnetic anisotropy energy (MAE) routine reported by Konrad Bussmann and José A. Flores-Livas<br />
-minor bug fixes and improvements</p></div>John Kay DewhurstWed, 30 Oct 2013 17:03:02 -0000https://sourceforge.net1653d42fb2ea4dff1f402fcd7c568b3bf0617378Elk version 2.2.5 releasedhttps://sourceforge.net/p/elk/news/2013/10/elk-version-225-released/<div class="markdown_content"><p>Dear All,</p>
<p>Elk version 2.2.5 has just been released.</p>
<p>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.</p>
<p>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.</p>
<p>Lastly, Elk can now compute the magnetic anisotropy energy (MAE) automatically. This is an experimental feature, but any feedback would be certainly appreciated.</p>
<p>Best wishes,<br />
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross</p>
<hr />
<p>elk-2.2.5<br />
-dramatic speed-up for most parts of the code thanks to some (fairly obvious) optimisations<br />
-greatly improved lattice vector optimisation<br />
-automatic determination of the magnetic anisotropy energy (MAE) with 'task=28' (experimental); see the example 'FeCo-MAE'<br />
-the variable 'nempty' is now a real number; see manual entry<br />
-magnitude of total magnetisation vector written to MOMENTM.OUT<br />
-improved the species files<br />
-made the linearisation energy search more reliable<br />
-reduced the annoying 'linearisation energy not found' warning</p></div>John Kay DewhurstThu, 03 Oct 2013 23:02:13 -0000https://sourceforge.net6b68136bd586b963abccf9c8d54c2af83e26284c