From cc7fc9315e75925440e008bc8408c192335ebe47 Mon Sep 17 00:00:00 2001 From: Marnik Bercx Date: Wed, 7 Sep 2022 14:43:17 +0200 Subject: [PATCH] Apply reviewer suggestions --- .../get_started/examples/ph_tutorial.rst | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/docs/source/user_guide/get_started/examples/ph_tutorial.rst b/docs/source/user_guide/get_started/examples/ph_tutorial.rst index 1927ef831..495caeb6e 100644 --- a/docs/source/user_guide/get_started/examples/ph_tutorial.rst +++ b/docs/source/user_guide/get_started/examples/ph_tutorial.rst @@ -7,10 +7,10 @@ Phonon :maxdepth: 2 In this chapter will get you through the launching of a phonon calculation with Quantum ESPRESSO, with ``ph.x``, a density functional perturbation theory code. -For this tutorial, it is required that you managed to launch the ``pw.x`` calculation, which is at the base of the phonon code; and of course it is assumed that you already know how to use the QE code. +For this tutorial, it is required that you managed to run the ``pw.x`` calculation, which is at the base of the phonon code; and of course it is assumed that you already know how to use the QE code. The input of a phonon calculation can be very simple, but requires the output of a previous ``pw.x`` calculation. -Here we will try to compute the dynamical matrix on a mesh of points (actually consisting of a 1x1x1 mesh for brevity). +Here we will try to compute the dynamical matrix on a mesh of points (actually consisting of a 1x1x1 mesh - i.e. only the gamma point - for brevity). The input file that we want to create is this one:: &INPUTPH @@ -28,8 +28,8 @@ The input file that we want to create is this one:: Walkthrough ----------- -Setting up the input for a ``PhCalculation`` is typically simpler than doing so for the ``PwCalculation``. -The only novel thing you will have to learn is how to link the ``pw.x`` calculation as a a parent. +Setting up the input for a ``PhCalculation`` is simpler than doing so for the ``PwCalculation``. +The only novel thing you will have to learn is how to link the ``pw.x`` calculation as a a parent, so AiiDA can restart properly from the output files of this run. As before, we'll write the script step by step. We first load a couple of useful modules, and load the AiiDA profile:: @@ -70,8 +70,7 @@ For this example, the parameters will be exceedingly simple:: builder.parameters = parameters You may be wondering why inputs like ``fildyn`` and ``prefix`` are not specified. -These are set automatically by the ``PhCalculation`` plugin, and hence do not need to be provided. -In fact, trying to run with these inputs in the parameters will fail, since they are blocked to only allow certain defaults and avoid issues with linking the ``ph.x`` calculation to e.g. future ``q2r.x`` calculations. +These are set automatically by the ``PhCalculation`` plugin, and are blocked to only allow certain defaults and avoid issues with linking the ``ph.x`` calculation to e.g. future ``q2r.x`` calculations. Similarly, the ``ldisp`` and ``nq1`` inputs are not specified through the ``parameters`` input, but rather by the ``qpoints`` one, as we'll show in the next section. Q-points @@ -87,11 +86,14 @@ As mentioned above, for this example we'll be running a single q-point (i.e. a 1 The plugin will automatically convert this ``KpointsData`` input to the necessary tags in the input file, similar to what is done for the ``PwCalculation``. +.. note:: + + Instead of defining a q-points mesh, you can also define the q-points as a list, see the :ref:`topics:data_types:materials:kpoints` documentation. Parent calculation ^^^^^^^^^^^^^^^^^^ -The phonon calculation needs to start from an already completed ``pw.x`` do the perturbation theory calculation. +The phonon calculation needs to start from an already completed ``pw.x`` to do the DFPT calculation. In order to do this, you will set the directory where you ran the ``pw.x`` calculation as a ``parent_folder`` of the ``ph.x`` calculation. You first need to remember the PK of the parent calculation that you launched previously (let's say it's ``8394``).