# Release notes

## Git master branch

Minimum version requirements: Python 3.9, ASE 3.23.0.

Updated development-workflow documentation: How to write a good MR, How to get your MR merged.

Works with Libxc-7.0.0.

The

`gpaw.calculator.GPAW.fixed_density()`

method now respects the`update_fermi_level`

argument. Previously, the Fermi-level would not be updated, but the occupation numers would be calculated with an updated Fermi-level. Now, the Fermi-level and the occupation numbers always in sync.The

`gpaw.calculator.GPAW.get_occupation_numbers()`

method can now return the*raw*numbers (in the [0,1] range) without any spin-degeneracy or**k**-point weights (use`raw=True`

).Implementation of the multipole approximation (MPA) for the response function in the GW self-energy [PRB 104, 115157 (2021)]

Experimental: Faster and less memory hungry Poisson-solver in PW-mode. For details, see equations 25-28 in P. E. Blöchl: Projector augmented-wave method Phys. Rev. B 50, 17953 (1994). Use

`poissonsolver={'fast': True}`

to try it.Added functionality to compute LDA exchange constants based on the local site properties methodology, see Local properties of individual magnetic sites.

Extended

`restrict`

keyword and random phase approximation enabled in Linear response TDDFT.Updated Scissors operator for LCAO mode.

## Version 24.6.0

May 31, 2024: 24.6.0

Minimum version requirements: Python 3.8, ASE 3.23.0.

Added a constraint on our Numpy dependency:

`numpy<2`

. GPAW almost works with numpy-2, but not quite.Fixed a bug in the electron-phonon module which constructed the PAW corrections to the Hamiltonian with incorrect off-diagonal elements. Our testing has not revealed any critical changes in results; however, if you’ve been using the electron-phonon module, we still recommend that you verify your results.

New 14 electron Cr PAW potential added to our Setup releases. For high accuracy, it is recommented over the old 6-electron version (which is still the default). You can use it by specifying

`setups={'Cr': '14'}`

(see also PAW datasets or pseudopotentials). It has been generated with the following command:$ gpaw dataset Cr -sw -r2.0 -P3s,4s,3p,4p,3d,d,F -fPBE -t 14 -b

There is also an LDA version of the potential.

A new

`adjust_cell()`

function is added to replace the`Cluster.minimal_box()`

, and the Cluster object will be discontinued. The new`adjust_cell()`

function expands the`minimal_box()`

function but considers the`pbc`

for periodic calculations and only adjusts the cell in the non-periodic directions.Updated the BSE module such that SOC can be included for magnetic systems. A new function has also been added such that one can obtain the transverse magnetic susceptibility and magnons from the BSE code.

## Version 24.1.0

Jan 4, 2024: 24.1.0

Warning

PW-mode \(\Gamma\)-point calculations could sometimes find a fake eigenstate with eigenvalue equal to exactly 0 eV. With a plane-wave expansion of the real-valued wave functions:

we must have \(c_\mathbf{G}=c_\mathbf{-G}^*\), so the \(c_\mathbf{G}\) coefficient should not have an imaginary part for \(\mathbf{G}=(0,0,0)\). This was violated when the initial guess of the wave functions came from random numbers.

For systems with vacuum in the cell, the 0 eV state would be unoccupied, but for fully periodic systems, the 0 eV state could be occupied. So, if you have done

PW-mode calculations

fully periodic systems

only \(\Gamma\)-point sampling

`nbands`

set to a number large enough to trigger random wave functions

then please check your results to see if you are affected by this bug.

Fixed in MR: !2114.

Minimum version requirements: Python 3.8, ASE 3.23.0b1, NumPy 1.17.0, SciPy 1.6.0

Functionality has been added to calculate various local properties of the magnetic sites of a crystal, see Local properties of individual magnetic sites.

Python 3.7 no longer supported.

Calculations of ground and excited states in FD and PW modes can now be done using direct orbital optimization (see Direct Minimization Methods). Use

`eigensolver='etdm-fdpw'`

(or import`gpaw.directmin.etdm_fdpw.FDPWETDM`

). The LCAO implementation of direct optimization available also in previous versions can be used by specifying`eigensolver='etdm-lcao'`

(or by importing`gpaw.directmin.etdm_lcao.LCAOETDM`

).Direct optimization can also be used to perform calculations with Perdew-Zunger self-interaction correction (PZ-SIC) for both FD, PW and LCAO modes. Use (FD and PW modes):

from gpaw import GPAW from gpaw.directmin.etdm_fdpw import FDPWETDM calc = GPAW(eigensolver=LCAOETDM(localizationtype='PM_PZ', functional={'name': 'PZ-SIC'}), ...)

or (LCAO mode):

from gpaw import GPAW from gpaw.directmin.etdm_lcao import LCAOETDM calc = GPAW(eigensolver=LCAOETDM(localizationtype='PM_PZ', functional={'name': 'PZ-SIC'}), ...)

For excited state calculations, use direct optimization together with MOM (available for all modes) or with generalized mode following (available only for LCAO).

A bug in spin polarized (ferromagnetic) GW+BSE calculations was fixed: issue: #828.

A bug resulting in slight inaccuracies when calculating inner products between radial partial waves was fixed. This bug affected the calculation of spin magnetic moments inside PAW spheres and the Hubbard correction when it was applied to p-states. See issue: #1068.

## Version 23.9.1

Sep 15, 2023: 23.9.1

Minimum version requirements: Python 3.7, ASE 3.22.1, NumPy 1.17.0, SciPy 1.6.0

Include new GPU

`.c`

,`.h`

and`.cpp`

files in MANIFEST.in (issue: #975).

## Version 23.9.0

Sep 13, 2023: 23.9.0

Minimum version requirements: Python 3.7, ASE 3.22.1, NumPy 1.17.0, SciPy 1.6.0

In the future, it will become an error to not specify a mode parameter for a DFT calculation. For now, users will get a warning when finite-difference mode is implicitly chosen. Please change your scripts to avoid this error/warning.

Removed the utility function:

`gpaw.utilities.ibz2bz.ibz2bz`

.`TDDFT`

and`LCAOTDDFT`

will now throw an error if the ground state contains point group symmetriesWe are now using Pytest-cache for our

`gpaw.test.conftest.gpw_files()`

fixture.New

`get_orbital_magnetic_moments()`

method: calculates the orbital magnetic moment vector for each atom.New experimental density mixer:

`MixerFull`

.

## Version 23.6.1

Jul 5, 2023: 23.6.1

## Version 23.6.0

Jun 9, 2023: 23.6.0

Minimum version requirements: Python 3.7, ASE 3.22.1, NumPy 1.17.0, SciPy 1.6.0

New

`new()`

method for creating new`GPAW`

objects with tweaked input parameters. This can often be used to replace the use of the`set`

method which we are planning to remove.A bug was found (now fixed) in the Zero-field splitting module. Please redo calculations done with versions 22.1 and 22.8.

A bug in the implementation of MGGA functionals was found: issue: #674. The kinetic-energy density was calculated from the irreducible part of the Brillouin zone, but it was not symmetrized as it should be. This has now been fixed.

Warning

If you have done any MGGA calculations taking advantage of symmetries in order to reduce number of

**k**-points then you should redo those calculations. Sorry!Two other bugs affecting MGGA calculations were found (in the fix_density and diagonalize_full_hamiltonian routines), which are fixed by !1417.

Warning

MGGA calculations using fix_density and/or diagonalize_full_hamiltonian should be rerun with these fixes.

The stress tensor was implemented for MGGA functionals, and parallelization of MGGAs for large systems was improved.

Local orbitals added in LCAO mode to construct effective tight-binding Hamiltonians: Local Orbitals, Local Orbitals.

Missing factor of \(2\pi\) now included in RPA shift current:

`gpaw.nlopt.shift.get_shift()`

.Updated RPA-energy tutorial: Example 2: Adsorption of graphene on metal surfaces.

New tutorial: ab initio molecular dynamics (DFT/MD).

Added relative tolerance for force convergence. This is useful for geometry optimizations to adaptively converge forces. See Custom convergence criteria.

Experimental support for PW-mode calculations using a GPU: GPU.

One can now specify the total energy convergence criterium in eV instead of eV / valence electron:

`convergence={'energy': Energy(tol=..., relative=False)}`

. See the`gpaw.convergence_criteria.Energy`

class.The PW-mode now includes an

`interpolation`

flag. See`gpaw.wavefunctions.pw.PW`

for details.The LCAO implementation of direct optimization for variational calculations of excited electronic states now includes constrained optimization useful for challenging charge transfer excited states.

The direct optimization generalized mode following method (DO-GMF) for variational calculations of excited electronic states was added.

Updated electron-phonon coupling and Raman implementations and documentation. See Electron-Phonon Coupling Theory and Raman spectroscopy for extended systems.

Warning

Bugs in previous versions could have led to wrong relative intensities. Please regenerate the Raman tensor.

## Version 22.8.0

Aug 18, 2022: 22.8.0

Minimum version requirements: Python 3.7, ASE 3.22.1, NumPy 1.15.0, SciPy 1.2.0

Updated WSL installation instructions.

New feature for the gpaw symmetry command: Will show number of

**k**-points in the IBZ.New

`MaxIter`

convergence criterium:`convergence={'maximum iterations': 200}`

. This will let a calculation converge after 200 steps unless it already converged before that. This is useful for structure optimizations that start far from the minimum.New common interface to the implementation of both linear and nonlinear frequency grids in the response code, now passed as a single input to e.g. Chi0, DielectricFunction and G0W0. Explained in the Frequency grid tutorial.

Spin spiral calculations. See also test_h_chain.py.

The GW0 feature has been removed.

LrTDDFT works now also with LCAO-mode wave functions.

GLLBSC functional uses now automatically Fermi level as the reference energy (GLLBSCM behavior) when the system has no band gap. This resolves “GLLBSC error: HOMO is higher than LUMO” observed in some systems during SCF iterations. See !854 for details.

Functionality to compute magnon dispersions for ferromagnets in the classical isotropic Heisenberg model has been added, see

`gpaw.response.heisenberg`

A new module

`gpaw.response.mft`

, see Magnon dispersion from the magnetic force theorem, has been added for the calculation of isotropic Heisenberg exchange parameters within a linear response formulation of the magnetic force theorem. The module depends on a novel`SiteKernels`

interface, see`gpaw.response.site_kernels`

, to discretize the DFT description into magnetic sublattices.

## Version 22.1.0

Jan 12, 2022: 22.1.0

Important

This release contains some important bug-fixes:

Spin-polarized GW-calculations: The bug was introduced in version 20.10.0 and also present in versions 21.1.0 and 21.6.0.

Bug in non self-consistent eigenvalues for hybrid functionals and spin-polarized systems.

Erroneous Hirshfeld-effective volumes for non-orthogonal cells.

Fix for latest numpy-1.22.0.

Minimum version requirements: Python 3.7, ASE 3.22.1, NumPy 1.15.0, SciPy 1.2.0

Python 3.7 or later is required now.

One can now apply Hund’s rule (

`hund=True`

) to systems containing more than one atom. This is useful for finding ferro-magnetic states and often works better that using`magmoms=[1, 1, ...]`

for the initial magnetic moments.Static polarizabilty in finite systems tutorial.

Variational calculations of molecules and periodic systems in LCAO mode can now be done using the exponential transformation direct minimization (ETDM):

from gpaw import GPAW calc = GPAW(eigensolver='etdm', occupations={'name': 'fixed-uniform'}, mixer={'backend': 'no-mixing'}, nbands='nao', ...)

The use of ETDM is particularly recommended in excited-state calculations using MOM (see Excited-State Calculations with Maximum Overlap Method and Direct Optimization).

Constant magnetic field calculations can now be done: See

`gpaw.bfield.BField`

and this example: gpaw/test/ext_potential/test_b_field.py.Raman spectroscopy calculations for extended systems using electron-phonon coupling are now implemented in the LCAO mode.

An example can be found under Raman spectroscopy for extended systems.

The electron-phonon code has been updated. It can now be avoided to load the whole supercell matrix into memory.

A routine to calculate dipole and nabla (momentum) matrix elements for LCAO wave functions has been added: gpaw/lcao/dipoletransition.py

You can now change all sorts of things about how the SCF cycle decides it is converged. You can specify new, non-default convergence keywords like

`work function`

or`minimum iterations`

, you can change how default convergence keywords behave (like changing how many past energies the`energy`

criterion examines), and you can even write your own custom convergence criteria. See Custom convergence criteria.The SCF output table has been simplified, and a letter “c” now appears next to converged items.

Charged molecule calculations with PW-mode have been improved. The Poisson equation is now solved in a way so that monopole interactions between cells correctly vanish.

The hyperfine tensor CLI-tool no longer divides by total magnetic moment: Isotropic and anisotropic hyperfine coupling paramters.

The solvated jellium method (

`SJM`

)—for constant-potential calculations in simulating electrochemical/electrified interfaces—has been thoroughly updated, and more thorough documentation and tutorials are now available. Al keywords now enter the`SJM`

calculator through the`sj`

dictionary.Radiative emission (lifetimes, …) are obtainable from real-time LCAO-TDDFT via the radiation-reaction potential. See the tutorial: Radiation-Reaction: Self-consistent Light-Matter interaction with real-time TDDFT.

## Version 21.6.0

Jun 24, 2021: 21.6.0

Corresponding ASE release: ASE-3.22.0.

(Resonant-)Raman spectra of gas-phase water tutorial added.

The time-propagation TDDFT (fd-mode) calculator refactored and observer support generalized.

The dipole moment output and restart file parameters are deprecated; use the corresponding observers instead. See the updated documentation.

The observers for Induced density oscillations and electric near field from TDDFT need now to be defined before the kick instead of after it.

Corresponding updates for Quasistatic Finite-Difference Time-Domain method and Hybrid Quantum/Classical Scheme.

It is now possible to calculate electronic circular dichroism spectra with real-time time-propagation TDDFT. See the tutorial: Circular dichroism with real-time TDDFT.

The documentation and tutorial for Linear response TDDFT 2 - indexed version updated.

True occupation numbers are now printed in the text output for the Kohn–Sham states. Previously, the printed occupation numbers were scaled by

**k**-point weight.Calculations of excited states can now be performed with the Maximum Overlap Method (MOM). Since calculations using MOM are variational, they provide atomic forces and can be used for excited-state geometry optimization and molecular dynamics.

The Davidson eigensolver now uses ScaLAPACK for the \((2 N_{\text{bands}}) \times (2 N_{\text{bands}})\) diagonalization step when

`parallel={'sl_auto':True}`

is used.Removed several old command-line options:

`--memory-estimate-depth`

,`--domain-decomposition`

,`--state-parallelization`

,`--augment-grids`

,`--buffer-size`

,`--profile`

,`--gpaw`

,`--benchmark-imports`

. See Parallelization options and Profiling for alternatives. Instead of`--gpaw=df_dry_run=N`

, use the`--dry-run=N`

option (see Command-line options).Added documentation for Electron-phonon coupling and added support for spin-polarized systems.

Implemented multiple orbital Hubbard U corrections (EX: for correction of both p and d orbitals on transition metals)

There used to be two versions of the GPAW web-page which was quite confusing. The https://gpaw.readthedocs.io/dev/ web-page has now been dropped. There is now only https://gpaw.readthedocs.io/ and it documents the use of the in development version of GPAW.

`gpaw sbatch`

will now detect an active virtual environment (venv) and activate it in the job script.

## Version 21.1.0

Jan 18, 2021: 21.1.0

Corresponding ASE release: ASE-3.21.0.

We now use GPAW’s own (faster) implementation for LDA, PBE, revPBE, RPBE and PW91. For most calculation the speedup is unimportant, but for our test-suites it gives a nice boost. There can be small meV changes compared to the LibXC implementation. If you want to use LibXC then use:

from gpaw.xc.gga import GGA from gpaw.xc.libxc import LibXC calc = GPAW(xc=GGA(LibXC('PBE')), ...)

New Zero-field splitting module.

Nonlinear optical responses can now be calculated in the independent particle approximations. See the Nonlinear optical response of an extended system tutorial for how to use it to compute the second-harmonic generation and shift current spectra.

New method for interpolating pseudo density to fine grids:

`gpaw.utilities.ps2ae.PS2AE.get_pseudo_density()`

(useful for Bader analysis and other things).Now with contribution from “frozen” core: Isotropic and anisotropic hyperfine coupling paramters.

Change in parameters of linear response TDDFT

Improved relaxation in the excited states in parallel, see linear response TDDFT

We now have a code coverage report updated every night.

Plane-wave mode implementation of hybrid functionals can now be selected via a

*dict*:`xc={'name': ..., 'backend': 'pw'}`

, where then name must be one of EXX, PBE0, HSE03, HSE06 or B3LYP. The EXX fraction and damping parameter can also be given in the dict.

## Version 20.10.0

Oct 19, 2020: 20.10.0

Corresponding ASE release: ASE-3.20.1.

New

`gpaw.spinorbit.soc_eigenstates()`

function. Handles parallelization and uses symmetry. Angles are given in degrees (was radians before).The

`gpaw.spinorbit.get_anisotropy()`

method has been removed. Use the`soc_eigenstates()`

function combined with the`calculate_band_energy()`

method. See this tutorial: Magnetic anisotropy of hcp Co.Improvements on GLLBSC and other GLLB-type exchange-correlation potentials:

General fixes and improvements. Syntax for the discontinuity and band gap calculations has also been updated. See the updated tutorial for a detailed description of these calculations.

Forces are now available for hybrid functionals in plane-wave mode.

New functions for non self-consistent hybrid calculations:

`gpaw.hybrids.energy.non_self_consistent_energy()`

and`gpaw.hybrids.eigenvalues.non_self_consistent_eigenvalues()`

.Python 3.6 or later is required now.

Updates in LCAOTDDFT module:

User-defined time-dependent potentials and general kicks supported.

New observers for analysis.

Syntax updates for Kohn–Sham decomposition, see examples.

Code improvements.

New

`get_atomic_electrostatic_potentials()`

method. Useful for aligning eigenvalues from different calculations. See this example.We are using pytest for testing. Read about special GPAW-fixtures here: Testing GPAW.

We are now using MyPy for static analysis of the source code.

Parallelization over spin is no longer possible. This simplifies the code for handling non-collinear spins and spin-orbit coupling.

Code for calculating occupation numbers has been refactored. New functions:

`fermi_dirac()`

,`marzari_vanderbilt()`

and`methfessel_paxton()`

. Deprecated:`occupation_numbers()`

. See Occupation number smearing and Occupation numbers for details.Calculations with fixed occupation numbers are now done with

`occupations={'name': 'fixed', 'numbers': ...}`

.The

`fixdensity`

keyword has been deprecated.New

`gpaw.calculator.GPAW.fixed_density()`

method added to replace use of the deprecated`fixdensity`

keyword.New configuration option (

`nolibxc = True`

) for compiling GPAW without LibXC. This is mostly for debugging. Only functionals available are: LDA, PBE, revPBE, RPBE and PW91.Tetrahedron method for Brillouin-zone integrations (

**experimental**). Use`occupations={'name': 'tetrahedron-method'}`

or`occupations={'name': 'improved-tetrahedron-method'}`

. See Blöchl et. al and Occupation number smearing for details.New

`gpaw.mpi.broadcast_array()`

function for broadcasting an`np.ndarray`

across several MPI-communicators. New`gpaw.mpi.send()`

and`gpaw.mpi.receive()`

functions for general Python objects.Atoms with fractional atomic numbers can now be handled.

When creating a

`GPAW`

calculator object from a gpw-file, the`txt`

defaults to`None`

. Use`GPAW('abc.gpw', txt='-')`

to get the old behavior.New

`gpaw.point_groups`

module. See this tutorial: Point group symmetry representations.Default mixer (see Density Mixing) for spin-polarized systems has been changed from

`MixerSum`

to`MixerDif`

. Now, both the total density and the magnetization density are mixed compared to before where only the total density was mixed. To get the old behavior, use`mixer=MixerSum(beta=0.05, history=5, weight=50)`

for periodic systems and`mixer=MixerSum(beta=0.25, history=3, weight=1)`

for molecules.New

`dipole_matrix_elements()`

and`dipole_matrix_elements_from_calc()`

functions. Command-line interface:$ python3 -m gpaw.utilities.dipole <gpw-file>

## Version 20.1.0

Jan 30, 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

Aug 8, 2019: 19.8.1

Warning

Upgrading from version 1.5.2

Some small changes in the code introduced between version 1.5.2 and 19.8.1 (improved handling of splines) may give rise to small changes in the total energy calculated with version 19.8.1 compared to version 1.5.2. The changes should be in the meV/atom range, but may add up to significant numbers if you are doing calculations for large systems with many atoms.

Corresponding ASE release: ASE-3.18.0.

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

## Version 19.8.0

Aug 1, 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.

When using a convergence criteria on the accuracy of the forces (see Accuracy of the self-consistency cycle), the forces 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 water models such as SPC, TIPnP etc. See gpaw/utilities/watermodel.py and gpaw/test/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/test_metallic_poisson.py

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

## Version 1.5.2

May 8, 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

Jan 23, 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

Jan 11, 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 neighboring 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 behavior, 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, Excited States, Batteries and Introduction to Python and Jupyter notebooks.

New experimental local

**k**-point refinement feature: gpaw/test/test_kpt_refine.py.A module and tutorial have been added for calculating electrostatic corrections to DFT total energies for charged systems involving localized 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

May 29, 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: Quasi-non-local exchange correlation approxmation.

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 favor 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

October 2, 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://gpaw.readthedocs.io/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 pseudo-atom stripped of all valence electrons will now be zero.

HGH and SG15 pseudopotentials are now Fourier-filtered at run-time 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

Feb 7, 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.spectrum.band_structure.BandStructure`

object. This makes it easy to create band-structure plots as shown in section 9 of this awesome Psi-k*Scientfic Highlight Of The Month*: https://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. NOTE: This feature was removed after version 22.1.0.

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

June 22, 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

Mar 17, 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.

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

July 22, 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 self-consistent 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 https://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

Apr 8, 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 semi-core setups currently require eigensolver

`dav`

,`cg`

eigensolvers or`rmm-diis`

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

semi-core 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

semi-core 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

Mar 7, 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

May 25, 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 self-consistent 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 explicitly 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

Aug 13, 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

Apr 23, 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

Oct 9, 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

Apr 1, 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

Nov 13, 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 for initial 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.

## Version 0.3

Dec 19, 2007: 0.3.