# Release notes¶

## Version 20.1.0¶

30 Jan 2020: 20.1.0

Corresponding ASE release: ASE-3.19.0.

Self-consistent calculations with hybrid functionals are now possible in plane-wave mode. You have to parallelize over plane-waves and you must use the Davidson eigensolver with one iteration per scf step:

from gpaw import GPAW, PW, Davidson calc = GPAW(mode=PW(ecut=...), xc='HSE06', parallel={'band': 1, 'kpt': 1}, eigensolver=Davidson(niter=1), ...)

We are now using setuptools instead of

`distutils`

. This means that installation with pip works much better.No more

`gpaw-python`

. By default, an MPI-enabled Python interpreter is not built (use`parallel_python_interpreter=True`

if you want a gpaw-python). The`_gpaw.so`

C-extension file (usually only used for serial calculations) will now be compiled with`mpicc`

and contain what is necessary for both serial and parallel calculations. In order to run GPAW in parallel, you do one of these three:$ mpiexec -n 24 gpaw python script.py $ gpaw -P 24 python script.py $ mpiexec -n 24 python3 script.py

The first two are the recommended ones: The

*gpaw*script will make sure that imports are done in an efficient way.Configuration/customization: The

`customize.py`

file in the root folder of the Git repository is no longer used. Instead, the first of the following three files that exist will be used:the file that

`$GPAW_CONFIG`

points at`<git-root>/siteconfig.py`

`~/.gpaw/siteconfig.py`

This will be used to configure things (BLAS, FFTW, ScaLapack, libxc, libvdwxc, …). If no configuration file is found then you get

`libraries = ['xc', 'blas']`

.A Lapack library is no longer needed for compiling GPAW. We are using

`scipy.linalg`

from now on.Debug mode is now enabled with:

$ python3 -d script.py

Dry-run mode is now enabled with:

$ gpaw python --dry-run=N script.py

New convergence criterium. Example:

`convergence={'bands': 'CBM+2.5'}`

will converge bands up to conduction band minimum plus 2.5 eV.Point-group symmetries now also used for non-periodic systems. Use

`symmetry={'point_group': False}`

if you don’t want that.New configuration option:

`noblas = True`

. Useful for compiling GPAW without a BLAS library.`scipy.linalg.blas`

and`numpy.dot()`

will be used instead.

## Version 19.8.1¶

8 Aug 2019: 19.8.1

Corresponding ASE release: ASE-3.18.0.

*Important bug fixed*: reading of some old gpw-files did not work.

## Version 19.8.0¶

1 Aug 2019: 19.8.0

Corresponding ASE release: ASE-3.18.0.

The

`"You have a weird unit cell"`

and`"Real space grid not compatible with symmetry operation"`

errors are now gone. GPAW now handles these cases by choosing the number of real-space grid-points in a more clever way.The angular part of the PAW correction to the ALDA kernel is now calculated analytically by expanding the correction in spherical harmonics.

Berry phases can now be calculated. See the Berry phase calculations tutorial for how to use it to calculate spontaneous polarization, Born effective charges and other physical properties.

How to do Ehrenfest dynamics (TDDFT/MD) has now been documented.

Non self-consistent hybrid functional calculations can now be continued if they run out of time. See

`gpaw.xc.exx.EXX.calculate()`

.When using a convergence criteria on the accuracy of the forces (see Accuracy of the self-consistency cycle), the foceces will only be calculated when the other convergence criteria (energy, eigenstates and density) are fulfilled. This can save a bit of time.

Experimental support for JTH PAW-datasets.

Fast C implementation of bond-length constraints and associated hidden constraints for water models. This allows efficient explicit solvent QMMM calculations for GPAW up to tens of thousands of solvent molecules with watermodels such as SPC, TIPnP etc. See gpaw/test/watermodel.py and gpaw/test/rattle.py for examples.

New “metallic boundary conditions” have been added to the for PoissonSolver. This enables simulating charged 2D systems without counter charges. See: gpaw/test/poisson/metallic_poisson.py

Removed unnecessary application of H-operator in davidson algorithm making it a bit faster.

## Version 1.5.2¶

8 May 2019: 1.5.2

Corresponding ASE release: ASE-3.17.0.

**Important bugfix release**:There was a bug which was triggered when combining ScaLAPACK, LCAO and k-points in GPAW 1.5.0/1.5.1 from January. The projections were calculated incorrectly which affected the SCF loop.

If you use ScaLAPACK+LCAO+kpoints and see the line “Atomic Correction: distributed and sparse using scipy” in the output, then please rerun after updating.

## Version 1.5.2¶

8 May 2019: 1.5.2

Corresponding ASE release: ASE-3.17.0.

**Important bugfix release**:There was a bug which was triggered when combining ScaLAPACK, LCAO and k-points in GPAW 1.5.0/1.5.1 from January. The projections were calculated incorrectly which affected the SCF loop.

If you use ScaLAPACK+LCAO+kpoints and see the line “Atomic Correction: distributed and sparse using scipy” in the output, then please rerun after updating.

## Version 1.5.1¶

23 Jan 2019: 1.5.1

Corresponding ASE release: ASE-3.17.0.

Small bug fixes related to latest versions of Python, Numpy and Libxc.

## Version 1.5.0¶

11 Jan 2019: 1.5.0

Corresponding ASE release: ASE-3.17.0.

Last release to support Python 2.7.

The default finite-difference stencils used for gradients in GGA and MGGA calculations have been changed.

The range of the stencil has been increased from 1 to 2 thereby decreasing the error from \(O(h^2)\) to \(O(h^4)\) (where \(h\) is the grid spacing). Use

`xc={'name': 'PBE', 'stencil': 1}`

to get the old, less accurate, stencil.The stencils are now symmetric also for non-orthorhombic unit cells. Before, the stencils would only have weight on the nighboring grid-points in the 6 directions along the lattice vectors. Now, grid-points along all nearest neighbor directions can have a weight in the stencils. This allows for creating stencils that have all the crystal symmetries.

PW-mode calculations can now be parallelized over plane-wave coefficients.

The PW-mode code is now much faster. The “hot spots” have been moved from Python to C-code.

Wavefunctions are now updated when the atomic positions change by default, improving the initial wavefunctions across geometry steps. Corresponds to

`GPAW(experimental={'reuse_wfs_method': 'paw'})`

. To get the old behaviour, set the option to`'keep'`

instead. The option is disabled for TDDFT/Ehrenfest.Add interface to Elpa eigensolver for LCAO mode. Using Elpa is strongly recommended for large calculations. Use:

GPAW(mode='lcao', basis='dzp', parallel={'sl_auto': True, 'use_elpa': True})

See also documentation on the parallel keyword.

Default eigensolver is now

`Davidson(niter=2)`

.Default number of bands is now \(1.2 \times N_{\text{occ}} + 4\), where \(N_{\text{occ}}\) is the number of occupied bands.

Solvated jellium method has been implemented, see the documentation.

Added FastPoissonSolver which is faster and works well for any cell. This replaces the old Poisson solver as default Poisson solver.

Range separated functionals (RSF) and improved virtual orbitals, the latter from Hartree-Fock theory.

New Jupyter notebooks added for teaching DFT and many-body methods. Topics cover: Catalysis, Magnetism in 2D, Machine Learning, Photovoltaics, Batteries and Introduction to Python and Jupyter notebooks.

New experimental local

**k**-point refinement feature: gpaw/test/kpt_refine.py.A module and tutorial have been added for calculating electrostatic corrections to DFT total energies for charged systems involving localised defects: Tools for defect calculations.

Default for FFTW planning has been changed from

`ESTIMATE`

to`MEASURE`

. See`gpaw.wavefunctions.pw.PW`

.

## Version 1.4.0¶

29 May 2018: 1.4.0

Corresponding ASE release: ASE-3.16.0.

Improved parallelization of operations with localized functions in PW mode. This solves the current size bottleneck in PW mode.

Added QNA XC functional.

Major refactoring of the LCAOTDDFT code and added Kohn–Sham decomposition analysis within LCAOTDDFT, see the documentation.

New

`experimental`

keyword,`GPAW(experimental={...})`

to enable features that are still being tested.Experimental support for calculations with non-collinear spins (plane-wave mode only). Use

`GPAW(experimental={'magmoms': magmoms})`

, where`magmoms`

is an array of magnetic moment vectors of shape`(len(atoms), 3)`

.Number of bands no longer needs to be divisible by band parallelization group size. Number of bands will no longer be automatically adjusted to fit parallelization.

Major code refactoring to facilitate work with parallel arrays. See new module:

`gpaw.matrix`

.Better reuse of wavefunctions when atoms are displaced. This can improve performance of optimizations and dynamics in FD and PW mode. Use

`GPAW(experimental={'reuse_wfs_method': name})`

where name is`'paw'`

or`'lcao'`

. This will move the projections of the wavefunctions upon the PAW projectors or LCAO basis set along with the atoms. The latter is best when used with`dzp`

. This feature has no effect for LCAO mode where the basis functions automatically follow the atoms.Broadcast imports (Python3 only): Master process broadcasts most module files at import time to reduce file system overhead in parallel calculations.

Command-line arguments for BLACS/ScaLAPACK have been removed in favour of the parallel keyword. For example instead of running

`gpaw-python --sl_diagonalize=4,4,64`

, set the parallelization within the script using`GPAW(parallel={'sl_diagonalize': (4, 4, 64)})`

.When run through the ordinary Python interpreter, GPAW will now only intercept and use command-line options of the form

`--gpaw key1=value1,key2=value2,...`

or`--gpaw=key1=value1,key2=value2,...`

.`gpaw-python`

now takes Command-line options directly instead of stealing them from`sys.argv`

, passing the remaining ones to the script: Example:`gpaw-python --gpaw=debug=True myscript.py myscript_arguments`

. See also`gpaw-python --help`

.Two new parameters for specifying the Pulay stress. Directly like this:

GPAW(mode=PW(ecut, pulay_stress=...), ...)

or indirectly:

GPAW(mode=PW(ecut, dedecut=...), ...)

via the formula \(\sigma_P=(2/3)E_{\text{cut}}dE/dE_{\text{cut}}/V\). Use

`dedecut='estimate'`

to use an estimate from the kinetic energy of an isolated atom.New utility function:

`gpaw.utilities.ibz2bz.ibz2bz()`

.

## Version 1.3.0¶

2 October 2017: 1.3.0

Corresponding ASE release: ASE-3.15.0.

Command-line options

`--dry-run`

and`--debug`

have been removed. Please use`--gpaw dry-run=N`

and`--gpaw debug=True`

instead (or`--gpaw dry-run=N,debug=True`

for both).The

`ase.Atoms.get_magnetic_moments()`

method will no longer be scaled to sum up to the total magnetic moment. Instead, the magnetic moments integrated inside the atomic PAW spheres will be returned.New

*sbatch*sub-command for GPAW’s Command line interface.Support added for ASE’s new

*band-structure*Command line tool:$ ase band-structure xxx.gpw -p GKLM

Added tetrahedron method for calculation the density response function.

Long-range cutoff for

`qmmm`

calculations can now be per molecule instead of only per point charge.Python 2.6 no longer supported.

There is now a web-page documenting the use of the in development version of GPAW: https://wiki.fysik.dtu.dk/gpaw/dev/.

BSE calculations for spin-polarized systems.

Calculation of magnetic anisotropy.

Calculation of vectorial magnetic moments inside PAW spheres based on spin-orbit spinors.

Added a simple

`gpaw.occupations.occupation_numbers()`

function for calculating occupation numbers, fermi-level, magnetic moment, and entropy from eigenvalues and k-point weights.Deprecated calculator-keyword

`dtype`

. If you need to force the datatype of the wave functions to be complex, then use something like:calc = GPAW(mode=PW(ecut=500, force_complex_dtype=True))

Norm-conserving potentials (HGH and SG15) now subtract the Hartree energies of the compensation charges. The total energy of an isolated pseudoatom stripped of all valence electrons will now be zero.

HGH and SG15 pseudopotentials are now Fourier-filtered at runtime as appropriate for the given grid spacing. Using them now requires scipy.

The

`gpaw dos`

sub-command of the Command line interface can now show projected DOS. Also, one can now use linear tetrahedron interpolation for the calculation of the (P)DOS.The

`gpaw.utilities.ps2ae.PS2AE`

tool can now also calculate the all-electron electrostatic potential.

## Version 1.2.0¶

7 February 2017: 1.2.0.

Corresponding ASE release: ASE-3.13.0.

New file-format for gpw-files. Reading of old files should still work. Look inside the new files with:

$ python3 -m ase.io.ulm abc.gpw

Simple syntax for specifying BZ paths introduced:

`kpts={'path': 'GXK', 'npoints': 50}`

.Calculations with

`fixdensity=True`

no longer update the Fermi level.The GPAW calculator object has a new

`band_structure()`

method that returns an`ase.dft.band_structure.BandStructure`

object. This makes it very easy to create band-structure plots as shown in section 9 of this awesome Psi-k*Scientfic Highlight Of The Month*: http://psi-k.net/download/highlights/Highlight_134.pdf.Dipole-layer corrections for slab calculations can now be done in PW-mode also. See Dipole-layer corrections in GPAW.

New

`get_electrostatic_potential()`

method.When setting the default PAW-datasets or basis-sets using a dict, we must now use

`'default'`

as the key instead of`None`

:>>> calc = GPAW(basis={'default': 'dzp', 'H': 'sz(dzp)'})

and not:

>>> calc = GPAW(basis={None: 'dzp', 'H': 'sz(dzp)'})

(will still work, but you will get a warning).

New feature added to the GW code to be used with 2D systems. This lowers the required k-point grid necessary for convergence. See this tutorial Quasi-particle spectrum of two-dimensional materials.

It is now possible to carry out GW calculations with eigenvalue self- consistency in G. See this tutorial GW0 calculations.

XC objects can now be specified as dictionaries, allowing GGAs and MGGAs with custom stencils:

`GPAW(xc={'name': 'PBE', 'stencil': 2})`

Support for spin-polarized vdW-DF functionals (svdW-DF) with libvdwxc.

## Version 1.1.0¶

22 June 2016: 1.1.0.

Corresponding ASE release: ASE-3.11.0.

There was a

**BUG**in the recently added spin-orbit module. Should now be fixed.The default Davidson eigensolver can now parallelize over bands.

There is a new PAW-dataset file available: gpaw-setup-0.9.20000.tar.gz. It’s identical to the previous one except for one new data-file which is needed for doing vdW-DF calculations with Python 3.

Jellium calculations can now be done in plane-wave mode and there is a new

`background_charge`

keyword (see the Jellium tutorial).New band structure unfolding tool and tutorial.

The

`get_pseudo_wave_function()`

method has a new keyword: Use`periodic=True`

to get the periodic part of the wave function.New tool for interpolating the pseudo wave functions to a fine real-space grids and for adding PAW-corrections in order to obtain all-electron wave functions. See this tutorial: Obtaining all-electron wave functions and electrostatic potential.

New and improved dataset pages (see Periodic table). Now shows convergence of absolute and relative energies with respect to plane-wave cut-off.

Updated MacOSX installation guide for Homebrew users.

topological index

## Version 1.0.0¶

17 March 2016: 1.0.0.

Corresponding ASE release: ASE-3.10.0.

A

**BUG**related to use of time-reversal symmetry was found in the \(G_0W_0\) code that was introduced in version 0.11. This has been fixed now —*please run your calculations again*.New

`gpaw.external`

module.The gradients of the cavity and the dielectric in the continuum solvent model are now calculated analytically for the case of the effective potential method. This improves the accuracy of the forces in solution compared to the gradient calculated by finite differences. The solvation energies are expected to change slightly within the accuracy of the model.

New \(f_{\text{xc}}\) kernels for correlation energy calculations. See this updated tutorial.

Correlation energies within the range-separated RPA. See this tutorial.

Experimental interface to the libvdwxc library for efficient van der Waals density functionals.

It’s now possible to use Davidson and CG eigensolvers for MGGA calculations.

The functional name “M06L” is now deprecated. Use “M06-L” from now on.

## Version 0.11.0¶

22 July 2015: 0.11.0.

Corresponding ASE release: ASE-3.9.1.

When searching for basis sets, the setup name if any is now prepended automatically to the basis name. Thus if

`setups='<setupname>'`

and`basis='<basisname>'`

, GPAW will search for`<symbol>.<setupname>.<basisname>.basis`

.Improved distribution and load balance when calculating atomic XC corrections, and in LCAO when calculating atomic corrections to the Hamiltonian and overlap.

Norm-conserving SG15 pseudopotentials and parser for several dialects of the UPF format.

Non-selfconsistent spin-orbit coupling have been added. See tutorial for examples of band structure calculations with spin-orbit coupling.

Text output from ground-state calculations now list the symmetries found and the

**k**-points used. Eigenvalues and occupation numbers are now also printed for systems with**k**-points.GW, RPA correlation energy, and response function calculation has been rewritten to take advantage of symmetry and fast matrix-matrix multiplication (BLAS).

New symmetry keyword. Replaces

`usesymm`

.Use non-symmorphic symmetries: combining fractional translations with rotations, reflections and inversion. Use

`symmetry={'symmorphic': False}`

to turn this feature on.New forces keyword in convergence. Can be used to calculate forces to a given precision.

Fixed bug in printing work functions for calculations with a dipole-correction http://listserv.fysik.dtu.dk/pipermail/gpaw-users/2015-February/003226.html.

A continuum solvent model was added.

A orbital-free DFT with PAW transformation is available.

GPAW can now perform Classical electrodynamics simulations using the quasistatic finite-difference time-domain (QSFDTD) method.

BEEF-vdW, mBEEF and mBEEF-vdW functionals added.

Support for Python 3.

## Version 0.10.0¶

8 April 2014: 0.10.0.

Corresponding ASE release: ASE-3.8.1

Default eigensolver is now the Davidson solver.

Default density mixer parameters have been changed for calculations with periodic boundary conditions. Parameters for that case:

`Mixer(0.05, 5, 50)`

(or`MixerSum(0.05, 5, 50)`

for spin-paired calculations. Old parameters:`0.1, 3, 50`

.Default is now

`occupations=FermiDirac(0.1)`

if a calculation is periodic in at least one direction, and`FermiDirac(0.0)`

otherwise (before it was 0.1 eV for anything with**k**-points, and 0 otherwise).Calculations with a plane-wave basis set are now officially supported.

One-shot GW calculations with full frequency integration or plasmon-pole approximation.

Beyond RPA-correlation: using renormalized LDA and PBE.

Improved RMM-DIIS eigensolver.

Support for new libxc 2.0.1. libxc must now be built separately from GPAW.

MGGA calculations can be done in plane-wave mode.

Calculation of the stress tensor has been implemented for plane-wave based calculation (except MGGA).

MGGA: number of neighbor grid points to use for FD stencil for wave function gradient changed from 1 to 3.

New setups: Y, Sb, Xe, Hf, Re, Hg, Tl, Rn

Non self-consistent calculations with screened hybrid functionals (HSE03 and HSE06) can be done in plane-wave mode.

Modified setups:

Note

Most of the new semicore setups currently require eigensolver

`dav`

,`cg`

eigensolvers or`rmm-diis`

eigensolver with a couple of iterations.improved eggbox: N, O, K, S, Ca, Sc, Zn, Sr, Zr, Cd, In, Sn, Pb, Bi

semicore states included: Na, Mg, V, Mn, Ni, Nb, Mo, Ru (seems to solve the Ru problem gpaw/test/big/Ru001/), Rh, Pd, Ag, Ta, W, Os, Ir, Pt

semicore states removed: Te

elements removed: La (energetics was wrong: errors ~1eV per unit cell for PBE formation energy of La2O3 wrt. PBE benchmark results)

Note

For some of the setups one has now a choice of different number of valence electrons, e.g.:

setups={'Ag': '11'}

See PAW datasets or pseudopotentials and list the contents of

`GPAW_SETUP_PATH`

for available setups.new

`dzp`

basis set generated for all the new setups, see https://trac.fysik.dtu.dk/projects/gpaw/ticket/241

## Version 0.9.0¶

7 March 2012: 0.9.0.

Corresponding ASE release: ase-3.6

Convergence criteria for eigenstates changed: The missing volume per grid-point factor is now included and the units are now eV**2. The new default value is 4.0e-8 eV**2 which is equivalent to the old default for a grid spacing of 0.2 Å.

GPAW should now work also with NumPy 1.6.

Much improved Command line interface now based on the new tool in ASE.

## Version 0.8.0¶

25 May 2011: 0.8.0.

Corresponding ASE release: ase-3.5.1

Energy convergence criterion changed from 1 meV/atom to 0.5 meV/electron. This was changed in order to allow having no atoms like for jellium calculations.

Linear dielectric response of an extended system (RPA and ALDA kernels) can now be calculated.

Non-selfconsistent calculations with k-points for hybrid functionals.

Methfessel-Paxton distribution added.

Text output now shows the distance between planes of grid-points as this is what will be close to the grid-spacing parameter

*h*also for non-orthorhombic cells.Exchange-correlation code restructured. Naming convention for explicitely specifying libxc functionals has changed: Exchange-Correlation functional.

New PAW setups for Rb, Ti, Ba, La, Sr, K, Sc, Ca, Zr and Cs.

## Version 0.7.2¶

13 August 2010: 0.7.2.

Corresponding ASE release: ase-3.4.1

For version 0.7, the default Poisson solver was changed to

`PoissonSolver(nn=3)`

. Now, also the Poisson solver’s default value for`nn`

has been changed from`'M'`

to`3`

.

## Version 0.7¶

23 April 2010: 0.7.

Corresponding ASE release: ase-3.4.0

Better and much more efficient handling of non-orthorhombic unit cells. It may actually work now!

Much better use of ScaLAPACK and BLACS. All large matrices can now be distributed.

New test coverage pages for all files.

New default value for Poisson solver stencil:

`PoissonSolver(nn=3)`

.Much improved MPI module (MPI communicators).

Self-consistent Meta GGA.

New PAW setup tar-file now contains revPBE setups and also dzp basis functions.

New

`$HOME/.gpaw/rc.py`

configuration file.License is now GPLv3+.

New HDF IO-format.

Advanced GPAW Test System Introduced.

## Version 0.6¶

9 October 2009: 0.6.

Corresponding ASE release: ase-3.2.0

Much improved default parameters.

Using higher order finite-difference stencil for kinetic energy.

Many many other improvements like: better parallelization, fewer bugs and smaller memory footprint.

## Version 0.5¶

1 April 2009: 0.5.

Corresponding ASE release: ase-3.1.0

new setups added Bi, Br, I, In, Os, Sc, Te; changed Rb setup.

## Version 0.4¶

13 November 2008: 0.4.

Corresponding ASE release: ase-3.0.0

Now using ASE-3 and numpy.

TPSS non self-consistent implementation.

LCAO mode.

VdW-functional now coded in C.

Added atomic orbital basis generation scripts.

Added an Overlap object, and moved apply_overlap and apply_hamiltonian from Kpoint to Overlap and Hamiltonian classes.

Wannier code much improved.

Experimental LDA+U code added.

Now using libxc.

Many more setups.

Delta scf calculations.

Using localized functions will now no longer use MPI group communicators and blocking calls to MPI_Reduce and MPI_Bcast. Instead non-blocking sends/receives/waits are used. This will reduce synchronization time for large parallel calculations.

More work on LB94.

Using LCAO code forinitial guess for grid calculations.

TDDFT.

Moved documentation to Sphinx.

Improved metric for Pulay mixing.

Porting and optimization for BlueGene/P.

Experimental Hartwigsen-Goedecker-Hutter pseudopotentials added.

Transport calculations with LCAO.