Elk is updated regularly with new features and bug fixes. Features not listed as
may be used for production but, as with
any code, please check the consistency of your results carefully. The latest
releases can be
elk-10.1.15
-updated Elk to work with the Libxc Fortran 2003 interface and allow use of
both versions 6 and 7, following
this and
this discussion on the forum
-minor updates and optimisations
elk-10.1.12
-new tasks for plotting the Fermi surface: task=103 writes a single smooth
delta function at the Fermi energy; task=104 writes separate smooth delta
functions at the Fermi energy for each eigenvalue; thanks to Wenhan Chen for
adding this
-added the ultra long-range spin dipole-dipole interaction; this is enabled
by setting 'tbdipu' to .true.; this is an
experimental
feature
-the spin dipole magnetic field can now be scaled with the variable 'bdipscf'
(default 1); this applies to both the microscopic and ultra long-range fields
-Eddie Harris-Lee found a symmetry problem with the static spin-dependent vector
potential; this is now fixed
-added a restart option: just create an empty file RESTART in the running
directory and Elk will re-read elk.in and start again; this is useful when
running on a shared computer system and you want to change an input
parameter without losing your slot
-added 'tpdos' flag; set this to .false. and the partial DOS will not be
calculated; this can speed up TDDFT calculations when the PDOS is not
required
-fixed the Magneto-optical Kerr effect (MOKE) example in
elk/examples/TDDFT-optics/Ni-MOKE
-added code documentation
-many small improvements and optimisations
-fixed a problem with the time- and k-point dependent excited charge and
magnetisation written when 'tdxrmk' is set to .true.
elk-10.0.15
-considerable speed-up of most of the code thanks to improved use of the
fast Fourier transform; real-time evolution is now over twice as fast
-improved DFPT phonon calculations for heavier atoms by changing how the
Hellmann-Feynman derivative is evaluated
-improved symmetrisation of the phonon dispersions by enforcing time
reversal symmetry
-non-analytic term for the LO-TO splitting in polar semiconductors can now
be included by setting 'tphnat' to .true.; this requires that the dielectric
function tensor and Born effective charges are calculated first
-new and updated phonon examples for hBC and GaAs in the
elk/examples/phonons-superconductivity directory; thanks to Felix Kahlert
for testing the GaAs example
-Eddie Harris-Lee added to the spin-current code
-Wenhan Chen added to the ultra long-range code
-the time- and k-point dependent excited charge and magnetisation
can now be written every ntswrite steps by setting tdxrmk to .true.
-the calculated linear and non-linear optical components can now be specified
with the number 'noptcomp' rather than having to list them individually with
'optcomp'
-fixed an issue with the Wannier90 spin-polarised matrix elements written to
wannier.spn; the y-component had been negated
-the FFT prime factors can now be chosen with 'npfftg', 'npfftgc', 'npfftq'
and 'npfftw' for the G-vector, coarse G-vector, Q-vector (for ultra long-range)
and Matsubara frequency FFTs, respectively
-Mössbauer hyperfine field calculations are now more accurate
elk-9.6.8
-fixed an issue with Fermi surface plotting for the collinear spin-polarised
case; the k-point set is not reduced for the collinear spin-polarised case;
thanks to Wenhan Chen for discovering this
-many simplifications and optimisations in the code
-changed smallest allowed perturbation theory denominator (epsdev) from 0.005
to 0.0025 for DFPT phonon calculations
-added more examples, including the DFPT phonon dispersion of NiTe2 thanks to
Jerry Li and the altermagnet CrSb thanks to Wenhan Chen
-added two more Wannier90 examples: graphene thanks to Jyoti Krishna and
the spin Hall conductivity of Pt thanks to Markus Meinert
-time-dependent and k-point dependent excited density and magnetisation can
now be written out by setting tdxrmk to .true.
-further optimised OpenMP parallelism
-documented all the tasks in the manual
elk-9.5.14
-Wannier90 UNK files are now written; thanks to Andrew Shyichuk for the
suggestion
-made a work-around for an Intel compiler bug which occurs when extra Wannier90
data is read from elk.in; this problem was discovered by Jerry Li
here
-added Wannier90 copper example thanks to Jerry Li
-improved the application of a constant electric field across the unit cell;
the maximum distance over which it is applied can now be set with 'dmaxefc'
-included an example and test case for a constant electric field across the cell;
the example can be found in elk/examples/electric-field/WSe2-bilayer and
demonstrates band gap closure under applied high field strengths
-the average electric field in each muffin-tin is written to INFO.OUT when an
electric field is applied
-added a high harmonic generation (HHG) example; see
elk/examples/TDDFT-time-evolution/GaAs-HHG
-further improved OpenMP parallelism
-minor optimisations
elk-9.5.1
-fixed an issue with the scissor operator applied to TDDFT
-fixed a problem with FFTW called by several threads simultaneously; thanks
to Andreas Fischer
for discovering this
-task=485 (writeejw) has been removed; the frequency-dependent electric field
(EFIELDW.OUT) and total current (JTOTW.OUT) are now written with task=480/481
-the Wannier90 initial projections file wannier.amn is now always written;
however, the projections are set to random complex numbers; this appears to
have improved the Wannierisation step
-the number of Wannier wavefunctions (num_wann) can now be less than number of
bands; if num_wann ≤ 0 then num_wann → num_bands+num_wann
-updated the Wannier90 examples
-fixed an issue with the time-dependent total energy
-several OpenMP optimisations
elk-9.4.2
-further improvements to the GW code, including changing some parts to
single-precision arithmetic
-fixed a problem with thread allocation discovered by Andreas Fischer and
colleagues
here
-replaced complex-complex FFTs to real-complex where possible
-task 485 now also outputs the frequency-dependent electric field as
EFIELDW.OUT
-minor changes and optimisations
elk-9.2.12
-fixed intialisation issue with writing tensor moments via task=400 with
DFT+U and inpdftu=5; thanks to Marjana Lezaic for
pointing this out
-added a new feature for averaging the muffin-tin radii in order to stabilise
some calculations with large variation in radii; set the variable 'mrmtav' to
the order of averaging of the radii; see the manual and also the calculation
of PbTiO3
here
-made improvements to the GW code
-adjusted the parameter settings used for 'stable' and 'metagga' options
-added documentation to code
elk-9.2.5
-further improved meta-GGA partial deorbitalisation; re-enabled the
'metagga' option; set this to .true. when running meta-GGA calculations and
the code sets several input variables to improve convergence; see examples
for details
-setting 'trimvg' to .true. (which is the default) causes only the
exchange-correlation potential to be trimmed for |G| > 2 gkmax instead of
the full Kohn-Sham potential; this improves the smoothness of energy-volume
curves
-calculation of the BSE dielectric function (task=187) is now considerably
faster and runs in parallel
-added the constant term associated with a static A-field to the
total energy
-modified the findsymcrys routine so that all symmetries are found even when
tshift=.false.
elk-9.1.15
-added piezoelectric and magnetoelectric tensors as tasks 380 and 390,
respectively; see the examples for details; these are currently
experimental features
-exchange-correlation functionals with Laplacian terms now working; this
includes the deorbitalised functionals of Mejia-Rodriguez and Trickey,
Phys. Rev. B 98, 115161 (2018)
-improved the meta-GGA partial deorbitalisation: it now works with the complete
range of kinetic energy density functionals in Libxc (see arXiv:2304.02363)
-improved the interface to Libxc
-removed potential-only meta-GGA functionals
-time-dependent Kohn-Sham states are now orthogonlised using a singular value
decomposition every 'ntsorth' time-steps in order to improve stability;
the default is 1000 time-steps
-new task 485 outputs the Fourier transform of the time-dependent total
current
J(ω)
-new input variable 'jtconst0' will, when set to .true., zero the constant
part of
J(t) before the dielectric function is calculated with
tasks 480 and 481
-changed large parts of the code to single-precision arithmetic including
Hartree-Fock, RDMFT, OEP, GW and the linear-response functions; as a
consequence the code is considerably faster
-changed relational operator symbols such as .le., .gt., etc. to '<=', '>', etc.
in line with modern Fortran style
-increased maximum allowed number of files on the RAM disk to 32
-many optimisations and minor bug fixes
-added more and improved existing OpenMP parallelism
-Elk has been recognized with a
Community Leader Award by SourceForge;
thanks to all the users and contributors for making the code as useful as it
is, as well as for making the forums a congenial place for everyone
elk-8.8.26
-molecular dynamics now available with task=420/421; see the examples in the
elk/examples/molecular-dynamics directory
-simulated annealing calculations for crystal structure discovery
are now possible; see the example in
elk/examples/molecular-dynamics/annealing; note that this is an
experimental feature
-removed the 'msmooth' option
-restored the 'trimvg' option and enabled it by default; this makes
calculations more stable
-changed the 'stable' options
-structural optimisation is now more reliable
-muffin-tin radii can now increase as well as decrease during structural
optimisation or molecular dynamics runs
-added examples of the coupled electron-phonon Bogoliubov equations; see
elk/examples/Bogoliubov
-added a 'step' type A-field; this corresponds to a vector potential which
is switched on and off at given times
-improved the iterative eigenvalue method for the first-variational step
-minor optimisations and improvements
elk-8.7.10
-fixed a problem with calculating the current density for spin-spirals;
thanks to Zhiwei Li for
finding this
-minor optimisations
elk-8.7.6
-fixed an issue which affects thread creation in OpenMP nested loops with
libgomp, see
here;
this should give a considerable increase in speed for Elk compiled with
GFortran
-minor optimisations and bug fixes
elk-8.7.2
-fixed problem of writing TDDFT density of states with wrtdsk=.false.,
discovered by Eddie Harris-Lee
-fixed problem of restarting from TDDFT backup files, found by Mila Adamska
-removed an OpenMP regression which caused substantial slow-down of TDDFT
-added more documentation
-minor optimisations and bug fixes
elk-8.6.7
-added dynamical Born effective charges (dynBEC); see Phys. Rev. B
106,
L180303 (2022)
-included a dynBEC example of hexagonal boron nitride; see the
elk/examples/Born-effective-charge/hBN-dynBEC/ directory
-fixed a problem with spin-unpolarised DFT+U calculations; thanks to
Mike Bruckhoff for discovering this
-updated to Libxc version 6
-changed to single-precision orbitals in many routines; this should reduce
memory requirements and improve speed
-removed the bundled BLAS/LAPACK and FFTPACK libraries
-removed the 'setup' script and modified the 'make.inc' file
elk-8.5.10
-improved OpenMP parallelism
-added variables to VARIABLES.OUT which are written on completion of
geometry optimisation, for example 'engytot (geomopt)'
-adjusted several default parameters
elk-8.5.2
-created an interface to the kinetic energy functionals of Libxc
-further optimisation of the code
-added magnetic anisotropy energy (MAE) test
-fixed a problem of using wrtdsk=.false. with TDDFT
-various minor bug fixes
elk-8.4.30
-included the Libxc interface (libxcf90.f90) again with Elk; thanks to
Michael Banck for pointing out a problem with its omission
-fixed a minor problem with electron localisation function (ELF) plots
-several small changes and optimisations
elk-8.4.21
-fixed problem with Ehrenfest TDDFT restarts (task 463); thanks to Peter Elliott
for
discovering this bug
-added option to avoid writing some direct access files to disk; this can
be done by setting 'wrtdsk=.false.' and can speed the code up dramatically,
particularly on networked filesystems; however, this can result in the code
crashing for some tasks and should be used carefully!
-made some small changes (particularly to the RAM disk feature) to improve
portability; tested the code with Intel, GNU, PGI, NAG and NVIDIA Fortran
compilers
-parallelised the RPA dielectric function calculation (task 121) with MPI
-many optimisations and small bug fixes
-the coupled electron-phonon Bogoliubov equations method (task 270) has been
published as Editors' Suggestion in Physical Review B:
https://doi.org/10.1103/PhysRevB.105.174509
elk-8.4.6
-fixed problem with real-time TDDFT restarts (tasks 461 and 463); this problem
occurred only very rarely for systems with particular symmetries; thanks to
Antonio Sanna for finding this
-added batch calculations as a new feature; with this Elk can perform multiple
runs while adjusting a particular parameter -- for example producing an
energy vs volume plot; see the examples in elk/examples/batch-calculations
-input and output variables will be added to batch calculations upon request
-Yunfan Liang and Xavier Gonze discovered a problem in the non-linear optical
response formalism of our work in Phys. Rev. B
67, 165332 (2003);
consequently, the non-linear optics code has been completely re-written and
throughly tested; see the example in /elk/examples/non-linear-optics
-the speed ultra long-range calculations has been greatly improved thanks to
changes in the generation of the long-range density and magnetisation
-several minor bug fixes, optimisations and improvements
-Elk has been recognized with a
Community Choice award by SourceForge;
thanks to all the users and contributors for making the code as useful as it
is, as well as for making the forums a congenial place for everyone
elk-8.3.22
-fixed a bug which occurred when using the OpenBLAS library with Elk's
RAM disk feature; thanks to Marcin Dulak for finding this
elk-8.3.20
-included missing BLAS and LAPACK files in the package; thanks to
Jagdish Kumar for pointing out the omissions
elk-8.3.15
-considerable speed-up and optimisations throughout the entire code;
spin-polarised calculations in particular are substantially faster
-greatly improved the meta-GGA calculations; these no longer require a large
number of empty states for good convergence and consequently run much faster;
removed the 'metagga' flag; thanks to Pietro Bonfa for the careful testing
-checked and highly optimised the TDDFT+U calculations
-removed the DFT+U scheme which interpolated between FLL and AFM
-rearranged the order of phonon line width plots to match that of the phonon
dispersion plots
-further improved the electron-phonon Bogoliubov method; thanks to Chung-Yu Wang
for the careful testing
-rewrote much of the tensor moment code; the tensor moments are now real and
exclusively of the 3-index type; the corresponding matrices Gamma_t^kpr
are now Hermitian and orthonormal; see the documentation of the routines
'tm2todm' and 'tm3todm' and references therein; thanks to Leon Kerber for the
extensive testing
-writing out the old convention of complex 3-index tensor moments can be
enabled with 'tm3old=.true.'
-Leon Kerber also found and fixed a problem with the fixed tensor moment (FTM) code
-the input block 'tmomfix' has been removed; use 'tm3fix' instead
-included a FTM example in elk/examples/FeGd-fixed-tensor-moment
-the RAM disk is now enabled by default; if problems are encountered with this
then set 'ramdisk=.false.'
-included an example for calculating the dielectric function using time evolution;
see elk/examples/TDDFT-time-evolution/Si-dielectric
-added more LaTeX documentation to the code
-many small improvements and minor bug fixes
elk-7.2.42
-added new RAM disk feature which allows Elk to store direct-access files in
memory and can dramatically speed up calculations; enable this by setting
'ramdisk' to .true. in elk.in
-many optimisations throughout the code
-fixed an issue with the scissors operator in optical response code
(task=320, 330, 331) for materials which are nearly metallic; thanks to Peter
Elliott for
pointing this out
-further improved the electron-phonon mean-field code
-added variables 'scalex', 'scaley' and 'scalez' to the input file;
these allow scaling of the
unit cell in the Cartesian directions
elk-7.1.14
-optimised the second-variational procedure by changing the muffin-tin dot
products to single-precision arithmetic; this speeds up this step by
at least a factor of two for large systems without losing overall
precision or stability
-removed 'mixpack', 'phmixpack' and 'mixpacku' routines; Kohn-Sham potentials
and fields are now stored in a single array accessed by pointer arrays; this
removes the need for packing before and unpacking after mixing
-increased speed of direct access reads by removing unnecessary 'close' statements
-added an example for the ultra long-range method; see the input file in
elk/examples/ultra-long-range/Cr-SDW/
-changed the Wannier90 .win file to improve the wannierisation convergence
rate
-fixed several bugs in the electron-phonon mean-field method
-updated BLAS and LAPACK to version 3.9.0
-minor improvements and bug fixes
elk-7.0.12
-Chung-Yu Wang added electron-phonon mean-field theory; this is a
new method and still highly
experimental
-Alyn James wrote an interface for Elk to the DMFT code
TRIQS;
this interface is maintained in a separate branch of the Elk code found
here.
-fixed serious problem with DFT+U for dftu=3 (interpolation of FLL and AFM);
this bug was introduced some time ago; we recommend that you check any
previous calculations which use dftu=3
-lots of optimisations throughout the code
-further improved Ehrenfest dynamics
-added the calculation of Born effective charges using Ehrenfest dynamics
(task=478); this is intended as a test for the method; Born effective charges
are more accurately calculated with the King-Smith and Vanderbilt method
(task=208)
-Pietro Bonfa found and fixed several problems with the calculation of
Mössbauer hyperfine fields
-PB also added a new Mössbauer example: antiferromagnetic NiF2; see the
examples/Mossbauer/NiF2 directory
-Ronald Cohen fixed a bug in iso-volumetric lattice optimisation
-RC also discovered a problem with the Wu-Cohen '06 GGA functional which has
now been fixed
-RC also suggested an efficiency improvement to the non-linear optics code
-added tests for non-linear optics
-Antonio Sanna helped fix a bug with TD forces
-Karel Carva discovered that lmaxo should be at least 7 for phonopy
calculations
-change the default ntswrite from 10 to 500 time steps in order to reduce I/O
-confirmed compatibility with Libxc version 5.1.0
-Further improved the ultra long-range code; the method has now been
published:
elk-6.8.4
-Born effective charges using the method of R. D. King-Smith and
David Vanderbilt, Phys. Rev. B 47, 1651(R) (1993) are now available;
see the directory elk/examples/Born-effective-charge
-added Ehrenfest dynamics to the code; see the directory
elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest
(highly
experimental)
-upgraded code to be compatible with Libxc version 5; note changes to the
make.inc file
-the Libxc SCAN functional no longer works with Elk, the regularised version
of A. P. Bartók and J. R. Yates, J. Chem. Phys. 150, 161101 (2019)
works and should be used instead; see the meta-GGA examples
-Aldo Romero and his group interfaced
PyProcar to Elk and confirmed that it worked with non-collinear magnetism;
PyProcar is a robust, open-source Python library used for pre- and post-processing
of the electronic structure data from DFT calculations
-implemented a great many optimisations throughout the entire code; more aggressive use of
the stack instead of the heap, this may require the user to increase the
stack space
-added the incomplete basis set (IBS) correction to forces from time-dependent
vector potential,
A(t)
-fixed bug related to lattice optimisation with non-symmorphic symmetries thanks
to Andrew Shyichuk and Jack Whaley-Baldwin; see
here
-added several new tests, including one for the stress tensor
-updated physical constants to
CODATA 2018
-fixed wavefunction and STM plotting thanks to Andrew Shyichuk
-fixed bug in GW band structure code thanks to Antik Sihi
-fixed problem with fixed tensor moment calculations
-fixed problem in TDDFT real-time restart thanks to Peter Elliott
-Peter Elliott and JKD also added Maxwell's equations for the macroscopic
induced vector potential
-updated and improved the ultra long-range code
-forces are now written during a TDDFT run every 'ntsforce' time steps
-matrix sizes larger than those addressable with four byte integers can now
be used with BSE and MPI
-Hartree-Fock information is now written to HF_INFO.OUT rather than INFO.OUT
-parallelised the Brillouin zone integration (brzint) which considerably speeds up DOS
calculations
-modified how the potential of the optimised effective potential (OEP)
iteration scheme is initialised
-removed obsolete command from ProTex Perl script
-added tests for Libxc and MPI; run 'make test-libxc' and 'make test-MPI'
respectively, or 'make test-all' to test everything
-fixed problem with hybrid functionals introduced a few versions back; also
added a test for hybrids
elk-6.3.2
-very large speedup of the first-variational Hamiltonian and overlap matrix
setup; this is particularly apparent for large systems
-made all of the numerical radial integrals much more efficient by storing
the spline integration weights; this speeds up most of the code
-switched radial integral infinitesimal from 1/3 d(r^3) to r^2dr; this improves
numerical accuracy and returns to the convention of version 5.2.14
-added full (l,m) and spin characters for plotting the band structure with
so-called 'fat bands'; these are performed with new tasks 22 and 23;
thanks to Jagdish Kumar for the suggestion
-Jagdish Kumar also fixed a problem with the phonon thermodynamic quantities
which had an unnecessary prefactor of the number of atoms;
see
here
-fixed a problem with occurs with constant electric fields (when efieldc is
made finite) and crystals with non-symmorphic symmetries
-Michael Fechner improved the fixed spin moment code by removing the
requirement that unspecified muffin-tin fixed moments are checked for
symmetry compliance
-added 1D plotting of the magnetisation density, exchange-correlation magnetic
field, electric field and m(r) x B_xc(r) with tasks 71, 81, 141 and 151, respectively
-added density, potential and magnetisation plotting for ultra long-range
calculations with tasks 731, 732, 733, 741, 742, 743, 771, 772 and 773
-constant electric fields can now be included in ultra long-range calculations;
this can be done by setting the vector efielduc
-an arbitrary external Coulomb potential can now be read in for use in the
ultra long-range calculations; set trdvclr=.true. and the potential is
read from the file VCLR.OUT
elk-6.2.8
-Wannier90 interface added thanks to Arsenii Gerasimov, Yaroslav Kvashnin and Lars Nordström;
and based on the original work of Duc Le and Jon Lafuente Bartolomé
-the Wannier90 interface can be used to produce Hartree-Fock band structures
(see example) and also works with non-collinear spin-polarised calculations
-ultra long-range (ULR) calculations now available thanks to Tristan Müller
(
experimental)
-self-consistent density GW calculations now available thanks to
Arkardy Davydov and others; this is a new method
still undergoing testing and is thus
experimental
-GW density matrix can now be written to file with task=640; the natural orbitals
and occupation numbers are written to EVECSV.OUT and OCCSV.OUT, respectively
-classical spin and orbital dipole magnetic fields can now be calculated and
added to the Kohn-Sham field (set tbdip=.true. and tcden=.true.)
-extensive optimisations throughout the code: every task should be noticeably faster
-improved OpenMP parallelism
-improved accuracy of the Mössbauer hyperfine field calculations
-added spin and orbital dipole terms to the hyperfine field
-updated constants and conversion factors to CODATA 2018
-added Andrew Shyichuk's improved check for requirement of the Tran-Blaha constant
-variational meta-GGA functionals (like SCAN) now work with forces
-added Roger Mason's fix to make FFTW thread-safe
-René Wirnata has created the
Elk Optics Analyzer
that helps to visualize and post-process optics output data
-regenerated species files with lower order local-orbitals
-improved k-point convergence of the electron-phonon coupling constant for calculation
of superconducting properties
-upgraded to LAPACK 3.8.0
-changed default 'radkpt' from 30 to 40
-many minor improvements and bug fixes
elk-5.2.14
-Youzhao Lan found a bug which prevented potential-only meta-GGA functionals (like
Tran-Blaha) from being used; this has now been fixed
-fixed meta-GGA 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
-linear-response TDDFT off-diagonal components for q=0 now available
(
experimental)
elk-5.2.10
-GW code is much improved and also faster; the Pade analytic continuation of the
self-energy 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 band-structures are now possible, such as this for
silicon:
...these calculations are very expensive; the above example took
around 600 CPU days; but will work for insulators, metals,
non-collinear magnetic systems and so on; this feature is still
experimental
-Yaroslav Kvashnin and Lars Nordström found and fixed a bug in the
fixed spin moment direction code
-fully variational meta-GGA (in the generalised Kohn-Sham sense) is now
running in conjunction with Libxc (
experimental)
-variational meta-GGA works only with collinear magnetism; let us know
if you have an idea on how to extend it to the non-collinear 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
Hartree-Fock, 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 hard-coded 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
-real-time 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 linear-response dielectric function calculation from
a time-evolution 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