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17 changes: 12 additions & 5 deletions docs/source/installation.rst
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Expand Up @@ -150,13 +150,20 @@ setup, database included.

You do not have to install pseudopotentials up front. The ``pseudo_library`` keyword of
your input file names a family, and ``koopmans`` downloads that family the first time it
is needed. It can fetch `PseudoDojo <http://www.pseudo-dojo.org/>`_, `SSSP
<https://www.materialscloud.org/discover/sssp/table/efficiency>`_ and `SG15
is needed. It can fetch `PseudoDojo <http://www.pseudo-dojo.org/>`_ and `SG15
<http://www.quantum-simulation.org/potentials/sg15_oncv/>`_ families, named like
``PseudoDojo/0.4/LDA/SR/standard/upf`` or ``SG15/1.2/PBE/SR``. To see every label it
accepts, with the families you already have marked, run

- ``PseudoDojo/0.4/LDA/SR/standard/upf``
- ``SSSP/1.3/PBEsol/efficiency``
- ``SG15/1.2/PBE/SR``
.. code-block:: console

$ koopmans pseudos

Every family it offers is norm-conserving and in UPF format, which is what Koopmans
functionals and ``pw.x`` require. Libraries that mix in ultrasoft or PAW
pseudopotentials — `SSSP
<https://www.materialscloud.org/discover/sssp/table/efficiency>`_ among them — are
refused.

A family that you install yourself works just as well, under whatever label you give it:
``koopmans`` downloads a family only when no installed one carries the label you asked
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Expand Up @@ -57,7 +57,9 @@ number will refine them self-consistently.
:end-at: pseudo_library

determines that PBE will be the base functional that the KI correction is applied on top
of.
of. Run ``koopmans pseudos`` to see every library you can name here; koopmans installs
the one you choose the first time it is used. They are all norm-conserving, which is
what Koopmans functionals are defined for.

The ``atoms`` block describes the cell and the atoms in it, much like a ``Quantum ESPRESSO``
input file. The positions are Cartesian, in the units the block declares.
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