Update docs

parent edffc3a7
......@@ -656,7 +656,7 @@ There exist three special names that, if used, do not specify a file name:
atom. I.e. no PAW or pseudo potential is used.
* ``sg15`` specifies the `SG15 optimized norm-conserving Vanderbilt
pseudopotentials`_ for the PBE functional. These have to be
installed separately. Use :file:`gpaw-install-setups --sg15
installed separately. Use :command:`gpaw install-data --sg15
{<dir>}` to download and unpack the pseudopotentials into
:file:`{<dir>}/sg15_oncv_upf_{<version>}`. As of now, the SG15
pseudopotentials should still be considered experimental in GPAW.
......
......@@ -124,24 +124,28 @@ After these remarks, we describe two packages of basis sets that can be used as
starting point for choosing a suitable basis set for your needs. Namely,
:ref:`pvalence basis sets` and :ref:`coopt basis sets`.
.. _pvalence basis sets:
p-valence basis sets
--------------------
The so-called p-valence basis sets are constructed for transition metals by replacing the p-type
polarization function of the default basis sets with a bound unoccupied p-type
orbital and its split-valence complement.
Such basis sets correspond to the ones
used in Ref. [#Kuisma2015]_. These basis sets significantly improve density of
states of unoccupied states.
The so-called p-valence basis sets are constructed for transition metals by
replacing the p-type polarization function of the default basis sets with a
bound unoccupied p-type orbital and its split-valence complement. Such basis
sets correspond to the ones used in Ref. [#Kuisma2015]_. These basis sets
significantly improve density of states of unoccupied states.
The p-valence basis sets can be easily obtained for the appropriate elements
with the :command:`gpaw install-data` tool using the following options::
$ gpaw install-data {<directory>} --basis --version=pvalence
See :ref:`installationguide_setup_files` for more information on basis set
installation. It is again reminded that these basis sets are not thoroughly
tested and **it is essential to benchmark the performance of the basis sets
for your application**.
The p-valence basis sets can be easily obtained for the appropriate elements with the :file:`gpaw-install-setups` tool using the following options:
:file:`gpaw-install-setups {<directory>} --basis --version=pvalence`.
See :ref:`installationguide_setup_files` for more information on basis set installation.
It is again reminded that these basis sets
are not thoroughly tested and **it is essential to benchmark the performance of
the basis sets for your application**.
.. _coopt basis sets:
......@@ -155,12 +159,13 @@ silver, and gold clusters.
For further details of the basis sets, as well as their construction and
performance, see [#Rossi2015]_. For convenience, these basis sets can be easily
obtained with the ``gpaw-install-setups`` tool with following options:
:file:`gpaw-install-setups {<directory>} --basis --version=coopt`.
See :ref:`installationguide_setup_files` for basis set installation.
Finally, it is again
emphasized that when using the basis sets, **it is essential to benchmark their
suitability for your application**.
obtained with::
$ gpaw install-data {<directory>} --basis --version=coopt
See :ref:`installationguide_setup_files` for basis set installation. Finally,
it is again emphasized that when using the basis sets, **it is essential to
benchmark their suitability for your application**.
Parallelization
......@@ -218,7 +223,7 @@ This can now be fourier transformed at the desired frequency. Here, we look from
.. literalinclude:: lcaotddft_analyse.py
Two cube files are created, one for the sin (imag) and cos (real) transform at the frequency. Usually, one is interested in the absorbing part, i.e., the imaginary part. Below the plasmon resonance is visualized
Two cube files are created, one for the sin (imag) and cos (real) transform at the frequency. Usually, one is interested in the absorbing part, i.e., the imaginary part. Below the plasmon resonance is visualized
in the Na8 wire. In their current form, these cube files contain just the pseudo part of density.
.. image:: Na8_imag.png
......
......@@ -317,7 +317,7 @@ Installation of PAW datasets
The PAW datasets can be installed automatically or manually.
To install them automatically, run :file:`gpaw-install-setups
To install them automatically, run :command:`gpaw install-data
{<dir>}`. This downloads and unpacks the newest package into
:file:`{<dir>}/gpaw-setups-{<version>}`. When prompted, answer
yes (y) to register the path in the GPAW configuration file.
......
......@@ -83,7 +83,7 @@ def create_setup(symbol, xc='LDA', lmax=0,
raise IOError('Could not find pseudopotential file %s '
'in any GPAW search path. '
'Please install the SG15 setups using, '
'e.g., \'gpaw-install-setups\'.' % upfname)
'e.g., "gpaw install-data".' % upfname)
setupdata = UPFSetupData(upfpath)
if xc.name != 'PBE':
raise ValueError('SG15 pseudopotentials support only the PBE '
......
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