Commit 599d7f1d authored by Jens Jørgen Mortensen's avatar Jens Jørgen Mortensen

Document new Marzari-Vanderbilt (cold smearing) function + update release notes

parent 2e230878
Pipeline #100504580 passed with stage
in 3 minutes and 27 seconds
......@@ -543,8 +543,11 @@ Occupation numbers
The smearing of the occupation numbers is controlled like this::
from gpaw import GPAW, FermiDirac
calc = GPAW(..., occupations=FermiDirac(width), ...)
from gpaw import GPAW
calc = GPAW(...,
occupations={'name': 'fermi-dirac',
'width': 0.05},
...)
The distribution looks like this (width = `k_B T`):
......@@ -555,8 +558,15 @@ is 0.1 eV and the total energies are extrapolated to *T* = 0 Kelvin.
For a molecule (no periodic boundaries) the default value is ``width=0``,
which gives integer occupation numbers.
For a spin-polarized calculation, one can fix the magnetic moment at
the initial value using ``FermiDirac(width, fixmagmom=True)``.
Other distribution functions:
* ``{'name': 'marzari-vanderbilt', 'width': ...}``
* ``{'name': 'methfessel-paxton', 'width': ..., 'order': ...}``
For a spin-polarized calculation, one can fix the total magnetic moment at
the initial value using::
occupations={'name': ..., 'width': ..., 'fixmagmom': True}
.. _manual_lmax:
......
......@@ -62,6 +62,8 @@ Git master branch
* Point-group symmetries now also used for non-periodic systems.
Use ``symmetry={'point_group': False}`` if you don't want that.
* :ref:`Marzari-Vanderbilt distribution function <manual_occ>` added.
.. _setuptools: https://setuptools.readthedocs.io/en/latest/
......
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