Density-functional toolkit
Closed issues:
Merged pull requests:
Closed issues:
Merged pull requests:
Closed issues:
Merged pull requests:
Closed issues:
Merged pull requests:
Note that this release increases the minor version and contains a number of breaking changes:
The self_consistent_field
and potential_mixing
SCF functions now check convergence in the density by default. This means that self_consistent_field(basis; tol=1e-6)
now converges until the change in density between subsequent steps is below 1e-6
. Before it used to converge until the change in energy was less than tol
. To recover the old behaviour use self_consistent_field(basis; is_converged=DFTK.ScfConvergenceEnergy(tol))
. (#800)
The load_lattice
, load_atoms
and load_positions
functions are now deprecated and will be removed in DFTK 0.6.1. Users are advised to use AtomsIO
for the purpose of loading structures from external files. See https://docs.dftk.org/v0.6/examples/atomsbase/ and https://github.com/mfherbst/AtomsIO.jl for examples.
Instead of using NLSolve's Anderson acceleration we have switched to a built-in implementation, which we found more stable in practice. (#791) The NLSolve-been approach has been removed completely.
The deprecated G_to_r
and r_to_G
functions for FFTs have now been removed in favour of ifft
, fft
and similar. (#804)
The deprecated n_bands
and n_ep_extra
arguments from self_consistent_field
have now been removed. (#804)
Closed issues:
Merged pull requests:
δψ
and supercells (#775) (@epolack)Closed issues:
Merged pull requests: