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elk5.2.14
Youzhao Lan found a bug which prevented potentialonly metaGGA functionals (like
TranBlaha) from being used; this has now been fixed
fixed metaGGA atomic forces; thanks to Michael Porer for pointing out the
problem
Eike Schwier discovered a conflicting MPI variable name and also reported that
the code crashes when generating species files; both problems are now fixed
linearresponse TDDFT offdiagonal components for q=0 now available
(experimental)
elk5.2.10
GW code is much improved and also faster; the Pade analytic continuation of the
selfenergy is more stable and reliable
OpenMP parallelism greatly improved; nesting is now permanently switched on and
the number of threads is controlled by Elk itself; this should improve scaling
on hundreds of CPU cores; please report any problems you have with parallelism
on the forum
GW spectral function bandstructures are now possible; this feature is still
experimental
Yaroslav Kvashnin and Lars Nordström found and fixed a bug in the fixed spin
moment direction code
fully variational metaGGA (in the generalised KohnSham sense) is now running
in conjunction with Libxc (experimental)
variational metaGGA works only with collinear magnetism; let us know if you
have an idea on how to extend it to the noncollinear case
Elk now interfaces to Libxc version 4  please update your library from
version 2
gauge invariant current density plots in 2D and 3D now available (tasks 372 and
373)
the entire code is much faster, particularly advanced methods like
HartreeFock, RDMFT, BSE and GW; this is in part due to a 'coarse' Fourier grid
for the wavefunctions
the lmaxi has been changed from 3 to 1 and several optimisations based on this
have been hardcoded into Elk
Broyden mixing (mixtype=3) is now the default; magnetic calculations will now
converge using a small bfieldc or bfcmt thanks to an improved magnetisation
initialisation scheme
realtime TDDFT calculations no longer require 'nosym=.true.' but rather
'tshift=.false.' and are much faster as a consequence
2D and 3D current density plotting now available with tasks 272 and 273,
respectively
task 480 generates a linearresponse dielectric function calculation from a
timeevolution run
lots of optimisations everywhere in the code, including additional OpenMP
directives
lots of minor improvements and bug fixes
cleaned up and improved examples
several direct access files are not closed after reading which speeds up file
I/O; please report any problems with this on the forum
elk4.3.6
GW approximation now available thanks to Arkadiy Davydov; this is a finite
temperature Matsubara implementation; currently it only calculates the kpoint
resolved spectral function on the real axis; see the 'examples/GW' directory
(experimental)
the GW approximation works with spinorbit coupling and noncollinear
magnetism; it can also be run after the optimized effective potential (OEP)
method
significant optimisations for HartreeFock, OEP, RDMFT and BSE
fixed an minor bug in BSE
greatly improved the stability of lattice optimisation; also reduced the
variable 'deltast' to 0.001
improved the convergence of the electronphonon coupling parameter with respect
to kpoints; thanks to Xianxin Wu for the careful testing
removed the variable 'epseph' which determined the sampling window for
electronphonon coupling
added new automatic test for TDDFT timeevolution
upgraded to LAPACK 3.7.0
Elk now uses the LAPACK routine zheevd for diagonalisation which is faster
than zheev
changed the variable 'rstsf' to 'ssxc'
the smearing width 'swidth' can now be set with temperature in kelvin using the
variable 'tempk'
elk4.0.15
changed muffintin functions to a 'packed' convention; this improves the memory
efficiency and speed for the whole code; completely backward and forward
compatible
Michael Fechner found a serious bug in DFT+U which has now been fixed; may
affect systems with atoms to which DFT+U is applied and which have symmetric
equivalents; MF added to list of contributors
fixed a problem with the laser pulse power density plot (AFPDT.OUT) thanks to
Peter Elliot and Tristan Mueller
added the ability to randomize the orbitals at the start of a timeevolution
run; use the variable 'rndevt0' to set the random amplitude
improved the accuracy of the HellmannFeynman force on the atoms; this also
improves the supercell phonon calculations
added the reduced Stoner theory (RST) modification to the exchangecorrelation
functionals, see: L. Ortenzi, I. I. Mazin, P. Blaha, and L. Boeri,
Phys. Rev. B 86, 064437 (2012); use the parameter `rstsf´ to adjust the spin
scaling
removed the Pulay mixer (mixtype=2) as it was consistently inferior to Broyden
changed the variables 'lmaxinr' and 'lmaxvr' to 'lmaxi' and 'lmaxo',
respectively; the old variables still work in elk.in
elk3.3.15
lots of optimisations of both speed and memory; many tasks should be noticeably
faster
added new 'robust adaptive mixer' (mixtype=4) which should be able to converge
almost anything; there are no mixing parameters for this mixer; useful for
materials searches when you have to be guaranteed convergence; slower to
converge than the default mixing and Broyden mixing
added missing term to DFPT phonons corresponding to the firstorder change in
occupancies and the Fermi energy for q=0; the phonon dispersion for MgB2 is now
in excellent agreement with experiment and previous calculations
the electronphonon coupling code was greatly improved; produces very good
coupling constants for Al, Nb, Pb and MgB2; all of which are in the
'examples/phononssuperconductivity' directory
new variable 'epseph' controls the Fermi surface sampling of the
electronphonon coupling matrix elements
Markus Meinert created a script for calculating optical constants from the
diagonal components of the dielectric tensor; it calculates the complex
refractive index, reflectivity, absorption coefficient and EELS spectrum;
available in the utilities directory
realtime TDDFT now outputs a timedependent DOS and effective temperature at
each time step
setting 'uhighq=.true.' results in an ultrahighquality calculation; when you
absolutely have to have the best
elk3.1.12
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
realtime 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 Siramp
lots of optimisations everywhere: code should be noticeably faster
José made some changes to the 'highq' and 'vhighq' options
fixed bug with noncollinear optimised effective potential (OEP)
new task (150) writes out the KohnShamDirac 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: NeRBO and LiFRBO
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 exchangecorrelation magnetic field
source projection routine
the number of firstvariational 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)
elk3.0.18
fixed electronphonon coupling again; thanks to Karel Carva and Elie Moujaes
for the careful testing and discussion
DFPT phonons now work with MPI
SS added the 'singleiteration bootstrap kernel' for linear optics
calculations; this is selected with fxctype=211; see the example
'Arbootstrapsingle'
SS fixed a problem with RDMFT which had appeared in recent versions
SS made minor changes to the nonlinear optics code
Important: fixed problem with the option 'cmagz' for forcing spinorbit
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 noncollinear 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 Yuichiro Matsushita for the suggestion
added option 'vhighq' for very high quality calculations;see example 'OsDelta'
'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 localorbitals 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
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
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
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'
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
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
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
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
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
elk2.2.1
added full structural optimisation; setting 'latvopt=1' performs unconstrained
optimisation of the lattice vectors; 'latvopt=2' performs isovolumetric
optimisation; see the example 'MgB2latticeopt'
minor bug fixes and optimisations
all tests should now report 'Passed'
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 the idea
this is the version that will be used for the Elk Turorial
see you in Lausanne!
elk2.1.22 (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
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
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
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
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
elk1.3.31
fixed problem with OpenMP 'reduction' clause in calculation of dielectric
function
no other changes
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
elk1.3.22
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
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
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 indeices for the q and wdependent inverse dielectric function,
epsinv, have changed from (w,G,G') to (G,G',w)
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
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
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
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'
elk1.0.17
fixed problem with Fermi surface generation introduced in the last version
E. K. U. Gross added to list of main developers
no other changes
elk1.0.16
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 semiautomatic 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 kpoint density. See 'autoswidth' in the manual and
the example 'Nbautoswidth' for details
added a constant electric field E in the form of a sawtooth 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 spinpolarised 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 qvector, see 'LiFYambo'
example (experimental)
by setting 'gmaxvr=0', the Gvector cutoff for the potential and density is
automatically determined from 'gmaxvr=2*gkmax+epslat'
various bug fixes, simplifications and optimisations
