release_notes.txt

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)

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


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


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


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'
-changed 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

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

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

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

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

elk-2.2.1
-added full structural optimisation; setting 'latvopt=1' performs unconstrained
 optimisation of the lattice vectors; 'latvopt=2' performs iso-volumetric
 optimisation; see the example 'MgB2-lattice-opt'
-minor bug fixes and optimisations
-all tests should now report 'Passed'

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 the idea
-this is the version that will be used for the Elk Turorial
-see you in Lausanne!

elk-2.1.22 (beta)
-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
 spin-unpolarised calculations at the moment; spin-polarisation 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 'Al-phonon-DFPT'
-full frequency-dependent magnetic response function now available; works with
 non-collinear magnetism, etc.; use task=330; see example 'Ni-magnetic-response'
-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 G-vector
 cut-off
-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 local-orbitals can now be switched on; use 'lorbcnd=.true.';
 this can improve both ground-state and response function calculations; this is
 switched on automatically when 'highq=.true.'
-most species files have been changed; mostly larger muffin-tin 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 Fermi-Dirac (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 blocks-to-columns script; this is in the 'utilities'
 directory
-Oscar Grånäs added to list of main authors

elk-1.4.22
-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 linear-response TDDFT now
 available; see example 'diamond-TDDFT-ALDA'
-added Markus' suggestion that the Tran-Blaha 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 high-quality, well-converged 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

elk-1.4.18
-Important:fixed severe bug affecting spin-unpolarised 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 spin-polarised 'libxc' GGA functionals
-thanks to Miguel Marques and Silvana Botti for the week-long collaboration at
 Université Lyon where, amongst other things, we rewrote the meta-GGA interface
 to 'libxc'
-thanks to Markus Meinert for careful testing of meta-GGA with various systems
-MM also added questions and answers to the FAQ
-meta-GGA now works for collinear magnetism only: it is inconsistent with
 non-collinearity
-Henning Glawe pointed out a bug affecting the generation of the k-point 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 spin-polarised Fermi surfaces
-electron momentum density now available with 'task=170'; thanks to S. Dugdale
 and D. Ernsting for discussions
-lattice vectors, atomic positions and muffin-tin 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 k-points corresponding to the indirect band-gap are now reported to
 'INFO.OUT'
-lots of optimisations and simplifications

elk-1.4.5
 -potential-only meta-GGA now available in conjunction with Libxc as an
  experimental feature; see the example 'Si-meta-GGA'; thanks to Miguel Marques
  for discussions
 -finite q-vector linear response TDDFT now available thanks to SS
 -Important: variable 'autormt' has been removed and automatic scaling of the
  muffin-tin radii is now always on; a new simpler algorithm for computing the
  radii was implemented; non-overlapping muffin-tins 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
 -Kohn-Sham 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

elk-1.3.31
 -fixed problem with OpenMP 'reduction' clause in calculation of dielectric
  function
 -no other changes

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

elk-1.3.22
-fixed a problem which occurs with version 10 of the Intel compiler
-simplified the 'setup' script and added OpenMP compiler options by default
-no other changes

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

elk-1.3.15
-fixed serious bug introduced in the last version affecting some tasks (for
 example DOS plots) for crystals with non-symorphic 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 high-precision DOS plot to
 demonstrate the Dirac-like 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 'LiF-TDDFT'
-Antonio Sanna added the Eliashberg equations for finding the superconducting
 gap as a function of temperature; see the example 'Al-Eliashberg'
-improved the electron-phonon coupling calculation (task=240); this is faster,
 more accurate and now works for spin-spirals; now also parallelised with MPI
-removed packed matrix format everwhere in the code, along with the variable
 'tpmat'; the first-variational matrices are now stored in upper triangular
 format; this takes more memory, but is faster
-Anton Kozhevnikov fixed a small problem with calculating the nuclear-nuclear
 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 indeices for the q- and w-dependent inverse dielectric function,
 epsinv, have changed from (w,G,G') to (G,G',w)

elk-1.3.2
-linear response time-dependent density functional theory (TDDFT) now available
 for calculating the q->0 dielectric response; see the example 'LiF-TDDFT'
 (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 'CaO-BSE-core' (experimental)
-MM also added an X-ray magnetic circular dichroism (XMCD) example: 'Fe-XMCD'
-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
 'MnO-str-factors'
-Tyrel McQueen suggested a way to speed up the Hartree-Fock 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 first-variational 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
 G-vector 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 ground-state 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

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

elk-1.2.15
-SS and JKD added the Bethe-Salpeter equation (BSE) for linear optics
 calculations. This feature works with LDA+U, magnetism and spin-orbit coupling.
 It is also parallelised with MPI and can be run across a cluster. See the
 'LiF-BSE' and 'Si-BSE' examples. Currently an experimental feature
-Alexey Baranov added density and magnetic structure factors: see the
 'MnO-str-factors' 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 MPI-friendly
-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 first-variational eigenvalue matrices can now be stored and diagonalised in
 non-packed 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 core-valence cut-off to be adjusted
-added the phonon calculation of Ni to the examples
-Jerzy Goraus contributed a script for calculating VB-XPS 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 self-consistent loop
Notes for developers
-arguments to 'genppts' have changed; also the non-reduced k-points are now
 stored in the remaining part of the reduced k-point arrays

elk-1.1.4
-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 non-linear optical second-harmonic
 generation (SHG); see example 'GaAs-NLO' for details
-added spin-orbit correction to momentum matrix elements; affects linear and
 non-linear optics
-optical calculations now work in combination with spin-spirals
-updated interface to version 1.0 of the ETSF exchange-correlation 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 linear-response
 phonons; should now be called in conjunction with 'genzvclmt'

elk-1.0.17
-fixed problem with Fermi surface generation introduced in the last version
-E. K. U. Gross added to list of main developers
-no other changes

elk-1.0.16
-fixed problem in linear optics calculations for metals - thanks to Antonio
 Sanna, Fabio Bernardini and Sandro Massida for pointing this out
-FC and LN added option for automatic determination of APW linearisation
 energies (use 'autolinengy=.true.')
-Marty Blaber made a script which allows for semi-automatic labeling of the
 vertex locations with gnuplot (found in the 'elk/utilities' directory)
-FC and LN fixed problem with some compilers when writing FERMISURF.OUT
-FC and LN fixed problem with writing XCrysDen Fermi surface plots
-Anton Kozhevnikov found and fixed a problem with the generation of the
 irreducible representation file 'ELMIREP.OUT'
-Torbjörn Björkman added a new routine which automatically determines the
 smearing width from the k-point density. See 'autoswidth' in the manual and
 the example 'Nb-autoswidth' for details
-added a constant electric field E in the form of a saw-tooth potential: set the
 vector 'efieldc' (experimental)
-added a constant vector potential A to the Hamiltonian to generate constant
 currents: set the variable 'afieldc' (experimental)
-FC and LN fixed problem with a spin-polarised GGA routine
-FC and LN pointed out that the energy term associated with the excess charge
 compensating background should be zero. This term has now been removed
-code now more memory efficient thanks to smarter array allocation
-the variable 'rgkmax' can now be made arbitrarily large without risk of
 instability
-removed variable 'cfdamp'
-Anton Kozhevnikov pointed out that the radial functions were being redundantly
 calculated for equivalent atoms -- now fixed
-Anton Filanovich added several questions to the FAQ
-scissors correction (given by the variable 'scissor') now applied consistently
 immediately after the generation of the eigenvalues
-FC and LN removed the spherical harmonic transform matrices with rank lmmaxapw
-added dielectric function calculation for arbitrary q-vector, see 'LiF-Yambo'
 example (experimental)
-by setting 'gmaxvr=0', the G-vector cut-off for the potential and density is
 automatically determined from 'gmaxvr=2*gkmax+epslat'
-various bug fixes, simplifications and optimisations