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From: dewhurst <dewhurst@mp...>  20150212 14:33:22

Dear All, Elk version 3.0.4 has just been released. The main new feature of this version is realtime 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  elk3.0.4 realtime propagation for solids now available thanks to the considerable efforts of Kevin Krieger over the past three years; see the example 'Nilaserpulse'; 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 'LiCompton' and 'NiCompton'; still experimental electronphonon coupling has now been fixed and is also available for linearresponse 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 'Gelatticeopt' 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 
From: dewhurst <dewhurst@mp...>  20150110 10:30:24

Dear All, We are pleased to announce the CECAM Tutorial Electronic Structure at the Cutting Edge with Elk at the CECAMHQEPFL 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. Manybody theory, the BetheSalpeter equation and optics 5. Phonons, electronphonon coupling and superconductivity 6. Timedependent density functional theory (TDDFT) 7. Realtime 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 handson session with Elk. Please visit the CECAM website (http://www.cecam.org/workshop21111.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 
From: dewhurst <dewhurst@mp...>  20140522 09:57:19

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 firstvariational (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  elk2.3.22 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 longstanding bug related to electronphonon coupling pointed out by Matthieu Verstraete and Ryotaro Arita fixed a problem with electronphonon coupling introduced in a previous version, discovered by user 'wuhuagumu' and HeungSik 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 
From: dewhurst <dewhurst@mp...>  20140415 20:33:45

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  elk2.3.16 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 'fractionalspecies'; note that the atomic mass is only an estimate in these species files; this is useful for the virtual crystal approximation (VCA) spinorbit 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 noncollinear 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 'Osconvergence' 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 axisangle 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 'NbphononDFPT' decreased the chance of accidentally triggering the convergence indicator in the selfconsistent 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 
From: dewhurst <dewhurst@mp...>  20131202 19:09:34

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 spinorbit coupling term in the Hamiltonian. This can be used to increase the effect of spinorbit 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  elk2.2.10 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 spinorbit 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 
From: dewhurst <dewhurst@mp...>  20131107 00:20:45

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  elk2.2.9 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 
From: dewhurst <dewhurst@mp...>  20131030 17:01:36

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 muffintin. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross  elk2.2.8 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 speedups for most parts of the code fixed MPI problem with the magnetic anisotropy energy (MAE) routine reported by Konrad Bussmann and José A. FloresLivas minor bug fixes and improvements 
From: dewhurst <dewhurst@mp...>  20131003 23:01:34

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 symmetryreduced 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  elk2.2.5 dramatic speedup 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 'FeCoMAE' 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 
From: dewhurst <dewhurst@mp...>  20130920 16:24:45

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 isovolumetric mode (latvopt=2). See the examples 'Gelatticeopt' and 'MgB2latticeopt'. Any feedback will be appreciated. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross 
From: dewhurst <dewhurst@mp...>  20130713 20:52:14

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  elk2.1.25 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 'SiphononDFPT' 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! 
From: dewhurst <dewhurst@mp...>  20130627 15:46:28

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 linearresponse 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. Also new, is the full magnetic response tensor chi(G,G',q,w) which works with all LSDA functionals as well as spinorbit coupling, noncollinear magnetism and spinspirals. We'd also like to welcome Oscar Grånäs as a new main author of the code. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross  elk2.1.22 Important: this is a beta version and should not be used for production work; a production release will be made in a few weeks Important: this version is not backwards compatible; calculations will have to be converged from scratch density functional perturbation theory (DFPT) phonons now available; only for spinunpolarised calculations at the moment; spinpolarisation will be added for the next release; use with task=205; still experimental and generates incorrect results for certain symmetries  we're still working on this; see the example 'AlphononDFPT' full frequencydependent magnetic response function now available; works with noncollinear magnetism, etc.; use task=330; see example 'Nimagneticresponse' iterative diagonalisation greatly improved; now uses the method of P. Blaha, et al., J. Comp. Phys. 229, p453 (2010) upgraded code to handle libxc version 2 hybrid functionals should now work with libxc (experimental) upgraded LAPACK to version 3.4.2 block name dos changed to wplot; changed variable 'nwdos' to 'nwplot' variable 'gmaxrpa' changed to 'gmaxrf'; this is the response function Gvector cutoff BSE and TDDFT now faster, more accurate and memory efficient; thanks to M. Meinert for discussions task 188 changed to 320 reintroduced the variables 'lmaxinr' and 'fracinr'; this improves stability lots of optimisations added more MPI parallelism various minor bug fixes conduction state localorbitals can now be switched on; use 'lorbcnd=.true.'; this can improve both groundstate and response function calculations; this is switched on automatically when 'highq=.true.' most species files have been changed; mostly larger muffintin radii Important: Markus Meinert suggested a change to 'nempty'; this variable now represents the number of states per atom and spin; this scales automatically as the number of atoms is increased default 'nempty' is now 4 M. Meinert changed the default Broyden parameters after extensive testing LN fixed bug in XCrysDen Fermi surface plotting LN also reduced the number of states which contribution to the Fermi surface plot to the minimum supercell phonon calculations can now be restarted with 'task=202' Frank Wagner discovered a bug which affects certain types of symmetries in rare instances; this has now been fixed Important: default smearing function is now FermiDirac (stype=3) entropy contribution now added to the total energy default smearing width reduced to 0.001 Ha, corresponding to room temperature M. Meinert added a blockstocolumns script; this is in the 'utilities' directory Oscar Grånäs added to list of main authors 
From: John Kay Dewhurst <dewhurst@mp...>  20130124 16:17:16

Dear All, This is to remind everyone that registration for the CECAM Tutorial "Electronic Structure at the Cutting Edge with Elk" is open. The Tutorial will take place from from 15 to 19 July, 2013 at the CECAMHQEPFL in Lausanne, Switzerland. This biennial event covers all aspects of the theory and the running of the Elk code, and is ideal for both novices and experts alike. More details can be found on the CECAM website: http://www.cecam.org/workshop862.html Participants from the US can obtain financial support from: http://www.mcc.uiuc.edu/travel/ Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross 
From: John Kay Dewhurst <dewhurst@mp...>  20120521 08:44:52

Dear All, Elk version 1.4.22 has just been released. The main addition to this release is adiabatic LDA for linearresponse TDDFT and finite qvectors. 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  elk1.4.22 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 linearresponse TDDFT now available; see example 'diamondTDDFTALDA' added Markus' suggestion that the TranBlaha 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 highquality, wellconverged 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 
From: John Kay Dewhurst <dewhurst@mp...>  20120304 22:47:40

Dear All, Elk version 1.4.18 has just been released. This version has some important bug fixes. Problems with spinunpolarised native GGA functionals as well as the spinpolarised libxc GGA functionals were discovered and solved. Also, metaGGA 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.  elk1.4.18 Important:fixed severe bug affecting spinunpolarised native GGA functionals, thanks to Jiji Pulikkotil for pointing out a problem with Mg3Sb2 which led to its discovery; this now makes structural optimisation truly variational for PBE Important:fixed severe bug affecting spinpolarised 'libxc' GGA functionals thanks to Miguel Marques and Silvana Botti for the weeklong collaboration at Université Lyon where, amongst other things, we rewrote the metaGGA interface to 'libxc' thanks to Markus Meinert for careful testing of metaGGA with various systems MM also added questions and answers to the FAQ metaGGA now works for collinear magnetism only: it is inconsistent with noncollinearity Henning Glawe pointed out a bug affecting the generation of the kpoint set when 'autokpt=.true.' Important: the variable 'radkpt' has been redefined and should be made smaller by a factor of 2π SS fixed a bug in the plotting of spinpolarised Fermi surfaces electron momentum density now available with 'task=170'; thanks to S. Dugdale and D. Ernsting for discussions lattice vectors, atomic positions and muffintin magnetic fields can now be randomised by setting the random amplitudes 'rndavec', 'rndatposc' and 'rndbfcmt' to positive values; this is useful for checking stability of a calculation the kpoints corresponding to the indirect bandgap are now reported to 'INFO.OUT' lots of optimisations and simplifications 
From: John Kay Dewhurst <dewhurst@mp...>  20111201 20:09:12

Dear All, An additional feature in version 1.4.5 is the variable 'vgtrim'. When this is .true. then the high G components of the interstitial effective potential are set to zero. This fixes the instability problem which occurs for large 'rgkmax' Also to note for metaGGA is that the spinaveraged kinetic energy density, tau, is always used, even for magnetic systems. The spinresolved tau should be used in principle, but we cannot make it consistent with noncollinear magnetism in this case. Finally please note that the TranBlaha functional [Phys. Rev. Lett. 102, 226401 (2009)] does not produce exactly the same gaps as in the article with Wien2k. We're not sure why this is and are still investigating. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross 
From: John Kay Dewhurst <dewhurst@mp...>  20111130 19:03:21

Dear All, Elk version 1.4.5 has just been released. The main new addition to his version is metaGGA 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 noncollinear magnetism. Requires the Libxc functional library. Also new is the ability to perform finite qvector TDDFT calculations of the dielectric function as well as the electron energy loss spectrum (EELS). This works in conjunction with the new 'bootstrap' kernel. Please note that the algorithm for automatically determining the muffintin radius has been changed. It is now 'always on' and calculations may need to be reconverged with the new version. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross  elk1.4.5 potentialonly metaGGA now available in conjunction with Libxc as an experimental feature; see the example 'SimetaGGA'; thanks to Miguel Marques for discussions finite qvector linear response TDDFT now available thanks to SS Important: variable 'autormt' has been removed and automatic scaling of the muffintin radii is now always on; a new simpler algorithm for computing the radii was implemented; nonoverlapping muffintins will not be rescaled; calculations may need to be reconverged changed parameter for estimation of the nuclear radius from Z to A; thanks to Giorgio Concas for pointing this out KohnSham band gap written to 'GAP.OUT' after each iteration 3D nesting function plot now available; use 'task=105' fixed problem with a constant in the BSE exchange term fixed problem of TDDFT freezing with MPI lots of optimisations and simplifications 
From: John Kay Dewhurst <dewhurst@mp...>  20110819 17:09:22

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  elk1.3.30 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 corestate BSE spectra M. Meinert also improved the 'CaOBSEcore' and 'FeXMCD' 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 selfconsistent 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 
From: John Kay Dewhurst <dewhurst@mp...>  20110714 16:17:17

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 
From: John Kay Dewhurst <dewhurst@mp...>  20110713 22:39:18

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  elk1.3.20 added directionality to the TDDFT code; thanks also to Vladimir Nazarov for discussions a preprint is now available for the new TDDFT 'bootstrap' kernel: arXiv:1107.0199v1 [condmat.mtrlsci] 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 groundstate 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 qpoints and weights written to QPOINTS.OUT minor changes and optimisations 
From: John Kay Dewhurst <dewhurst@mp...>  20110629 20:22:00

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 nonsymorphic 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 'LiFTDDFTbootstrap'. This is the version of the code that will be used at the CECAM Tutorial. Complete list of changes below. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross  elk1.3.15 fixed serious bug introduced in the last version affecting some tasks (for example DOS plots) for crystals with nonsymorphic symmetries; thanks to Vladimir Nazarov and Daniel Rohr for pointing this out VM also fixed the graphene example, in which the atomic coordinates were (embarrassingly) incorrect; also included a highprecision DOS plot to demonstrate the Diraclike band structure SS, JKD, Antonio Sanna and Hardy Gross added a new TDDFT functional, called the 'bootstrap' kernel, which produces remarkably good linear optical response functions (article currently in preparation); see the example 'LiFTDDFT' Antonio Sanna added the Eliashberg equations for finding the superconducting gap as a function of temperature; see the example 'AlEliashberg' improved the electronphonon coupling calculation (task=240); this is faster, more accurate and now works for spinspirals; now also parallelised with MPI removed packed matrix format everwhere in the code, along with the variable 'tpmat'; the firstvariational matrices are now stored in upper triangular format; this takes more memory, but is faster Anton Kozhevnikov fixed a small problem with calculating the nuclearnuclear energy various optimisations, simplifications and minor bug fixes this version of the code with be used in the CECAM Tutorial Notes for developers the order of indices for the q and wdependent inverse dielectric function, epsinv, have changed from (w,G,G') to (G,G',w) 
From: John Kay Dewhurst <dewhurst@mp...>  20110530 14:35:20

Dear All, Elk version 1.3.2 has just been released. We now have basic linearresponse time dependent density functional theory (TDDFT) for calculating the optical response of materials. Currently, only the dynamical longrange 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 xray spectra for core states (see the example 'CaOBSEcore'). Lastly, inversion symmetry in the crystal is now exploited to set up a real symmetric (instead of complex Hermitian) Hamiltonian and overlap matrix for the firstvariational step. This can speed up the calculation by a factor of three. Because of the necessity of shifting the atomic basis to the inversion center, some calculations may have to be reconverged with the new version. This feature is enabled by default (it can be disabled with 'seqr=.false.'). Please report any anomalous behaviour. The complete list of changes are listed below. Happy calculating, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross  elk1.3.2 linear response timedependent density functional theory (TDDFT) now available for calculating the q>0 dielectric response; see the example 'LiFTDDFT' (experimental) fixed a problem with the BSE calculation which made the response function too large added the possibility of using arbitrary states in the BSE kernel thanks to discussions with Markus Meinert; this enables the calulation of core state BSE spectra; see the example 'CaOBSEcore' (experimental) MM also added an xray magnetic circular dichroism (XMCD) example: 'FeXMCD' BSE calculations are now faster, thanks to discussions with MM Alexey Baranov made several changes to the structure factor code, including adding an energy window, 'wsfac', for the calculations; see the example 'MnOstrfactors' Tyrel McQueen suggested a way to speed up the HartreeFock calculation; this has been implemented and also considerably speeds up OEP and RDMFT TMcQ also made some ongoing changes to the hybrid functional code made the radial Dirac and Schrodinger integrators yet more stable; thanks to AB and Frank Wagner for discussions fixed a problem with the ordinary RPA dielectric function; only affects calculations which have a scissor shift which made epsilon slightly too small real symmetric diagonalisation now used for the firstvariational eigenvalue problem for crystals with inversion symmetry; this can speed up the calculation by a factor of three; this is thanks to discussions with Lars Nordstrom; Important: the atomic basis may be shifted to a different position and old output files may need to be reconverged fixed a stability problem which occurs when using GGA functionals by removing Gvector truncation of the effective potential introduced in version 1.0.16; thanks to Greg Walker for discovering this LDA+U calculations are now faster thanks to fast evaluation of the atomic density matrix Broyden mixing scheme now available: this seems to be both fast and stable (use 'mixtype=3') removed Anderson mixing improved starting guess for the density in groundstate calculations upgraded to LAPACK 3.3.1 various optimisations and simplifications Notes for developers the arrays haa, halo, hlolo, oalo, ololo are now smaller and the indexing has been rearranged 
From: John Kay Dewhurst <dewhurst@mp...>  20110317 15:06:00

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 TammDankoff approximation. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross  elk1.2.20 the BetheSalpeter equation (BSE) for linear optics now works beyond the TammDankoff 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 
From: John Kay Dewhurst <dewhurst@mp...>  20110115 12:06:54

Dear All, Elk version 1.2.15 has just been released. This version now has a sophisticated BetheSalpeter 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 MPIfriendly and parallelised many more parts of the code with MPI, allowing it to be run across a cluster. Finally, 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. Manybody theory and optics 4. Phonons and superconductivity 5. Reduced density matrix functional theory (RDMFT) 6. Timedependent density functional theory (TDDFT) and optimal control Each topic will involve at least three keynote speakers and a handson session in which Elk will be used to produce publicationquality results for that topic. More details as well as the application form can be found on the CECAM website: http://www.cecam.org/workshop612.html Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross  elk1.2.15 SS and JKD added the BetheSalpeter equation (BSE) for linear optics calculations. This feature works with LDA+U, magnetism and spinorbit coupling. It is also parallelised with MPI and can be run across a cluster. See the 'LiFBSE' and 'SiBSE' examples. Currently an experimental feature Alexey Baranov added density and magnetic structure factors: see the 'MnOstrfactors' example AB also fixed a problem with output of the spacegroup code full frequency and G vector dependent RPA inverse dielectric function now available with 'task=180'. Works with metals, insulators, magnetism and SOC, and can be calculated for arbitrary complex frequencies. Also parallelised with OpenMP and MPI. Thanks to Anton Kozhevnikov for discussions added lots more MPI parallelism and made the code more MPIfriendly many optimisations across the whole code Simone Chiesa, Anton Kozhevnikov and Adolfo Eguiluz found a problem in the plotting of the partial DOS which has now been fixed the firstvariational eigenvalue matrices can now be stored and diagonalised in nonpacked storage mode: use 'tpmat=.false.'. This can speed up calculations at the expense of memory Tyrel McQueen found a bug in the 'findprim' routine, now fixed TMcQ also suggested a change to how the code connects the points of the 'plot1d' vertices Martin Stankovski suggested that 'ecvcut' be made into an input variable, allowing the corevalence cutoff to be adjusted added the phonon calculation of Ni to the examples Jerzy Goraus contributed a script for calculating VBXPS spectra from PDOS* files; and also one for converting the Wien2K struct file to spacegroup.in modified some species files thanks to tests done by J. Goraus Henning Glawe suggested including the version number in the release directory upgraded to LAPACK 3.3.0 made tolerance for finding the linearisation energies (epsband) much smaller: this improves the overall stability of the selfconsistent loop Notes for developers arguments to 'genppts' have changed; also the nonreduced kpoints are now stored in the remaining part of the reduced kpoint arrays 
From: John Kay Dewhurst <dewhurst@mp...>  20100808 18:57:14

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 nonlinear optical secondharmonic generation (SHG), and JKD has included spinorbit correction for the momentum matrix elements. Finally, the interface to the ETSF exchangecorrelation library libxc has been updated to version 1.0. Feedback, particularly regarding MPI, would be appreciated. Best wishes, J. K. Dewhurst, S. Sharma, L. Nordstrom, F. Cricchio, F. Bultmark and E. K. U. Gross elk1.1.4 message passing interface (MPI) parallel runs now available; scalable to hundreds of cores across a cluster; can also be used as hybrid OpenMP+MPI parallelism for maximum efficiency; with thanks to Bhagawan Sahu for help with testing; see manual for compilation and running instructions S. Sharma added susceptibility tensor for nonlinear optical secondharmonic generation (SHG); see example 'GaAsNLO' for details added spinorbit correction to momentum matrix elements; affects linear and nonlinear optics optical calculations now work in combination with spinspirals updated interface to version 1.0 of the ETSF exchangecorrelation library, libxc; thanks to M. Marques and T. McQueen for assistance fixed bug spotted by T. McQueen involving using multiple tasks in conjunction with 'primcell=.true.' A. Kozhevnikov fixed bug in 'xc_pwca.f90' A. Kozhevnikov also fixed serious bug in 'getevecfv.f90' F. Cricchio changed the order of lattice vector angles in 'spacegroup' utility to 'bc, ac, ab' which corresponds to the convention alpha, beta, gamma removed scissor correction from eigenvalue solver; now it is used, as before, only in optics calculations T. McQueen suggested an improvement to the routine which generates the path in reciprocal space for bandstructure plots, 'connect.f90', which has been implemented fixed problem with XCrysDen Fermi surface plots, spotted by FC various optimisations and simplifications Notes for developers arguments to 'zpotcoul' have changed in anticipation of linearresponse phonons; should now be called in conjunction with 'genzvclmt' 
From: John Kay Dewhurst <dewhurst@mp...>  20100420 16:45:20

Dear All, This version fixes a problem with Fermi surface plotting which was introduced in the previous release. Also, E. K. U. Gross of Max Planck Institute of Microstructure Physics, Halle is now a main developer of Elk. Best wishes, J. K. Dewhurst, S. Sharma L. Nordstrom, F. Cricchio, F. Bultmark E. K. U. Gross 