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Update documentation to rename pwscf to qe

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Atsushi Togo 2019-12-28 14:52:48 +09:00
parent b47e745789
commit 98a0792fd4
1 changed files with 16 additions and 16 deletions
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doc/pwscf.rst → doc/qe.rst
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@ -1,28 +1,28 @@
.. _pwscf_interface:
.. _qe_interface:
Pwscf & phono3py calculation
=============================
Quantum ESPRESSO (pw) & phono3py calculation
============================================
Quantum espresso package itself has a set of the force constants
calculation environment based on DFPT. But the document here explains how
to calculate phonon-phonon interaction and related properties using
phono3py, i.e., using the finite displacement and supercell approach.
An example for pwscf is found in the ``example-phono3py/Si-pwscf`` directory.
An example for QE (pw) is found in the ``example-phono3py/Si-QE`` directory.
To invoke the Pwscf interface, ``--pwscf`` option has to be always
To invoke the QE (pw) interface, ``--qe`` option has to be always
specified::
% phono3py --pwscf [options] [arguments]
% phono3py --qe [options] [arguments]
When the file name of the unit cell is different from the default one
(see :ref:`default_unit_cell_file_name_for_calculator`), ``-c`` option
is used to specify the file name. Pwscf unit cell file parser used in
is used to specify the file name. QE (pw) unit cell file parser used in
phono3py is the same as that in phonopy. It can read
only limited number of keywords that are shown in the phonopy web site
(http://atztogo.github.io/phonopy/pwscf.html#pwscf-interface).
(http://atztogo.github.io/phonopy/qe.html#qe-interface).
.. _pwscf_workflow:
.. _qe_workflow:
Workflow
---------
@ -31,7 +31,7 @@ Workflow
::
% phono3py --pwscf -d --dim="2 2 2" -c Si.in
% phono3py --qe -d --dim="2 2 2" -c Si.in
In this example, probably 111 different supercells with
displacements are created. Supercell files (``supercell-xxx.in``)
@ -39,7 +39,7 @@ Workflow
structures. Calculation setting has to be added before running the
calculation.
2. Run Pwscf for supercell force calculations
2. Run QE (pw) for supercell force calculations
Let's assume that the calculations have been made in ``disp-xxx``
directories with the file names of ``Si-supercell.in``. Then after
@ -49,13 +49,13 @@ Workflow
3. Collect forces
``FORCES_FC3`` is obtained with ``--cf3`` options collecting the
forces on atoms in Pwscf calculation results::
forces on atoms in QE (pw) calculation results::
% phono3py --pwscf --cf3 disp-00001/Si-supercell.out disp-00002/Si-supercell.out ...
% phono3py --qe --cf3 disp-00001/Si-supercell.out disp-00002/Si-supercell.out ...
or in recent bash or zsh::
% phono3py --pwscf --cf3 disp-{00001..00111}/Si-supercell.out
% phono3py --qe --cf3 disp-{00001..00111}/Si-supercell.out
``disp_fc3.yaml`` is used to create ``FORCES_FC3``, therefore it
must exist in current directory.
@ -64,9 +64,9 @@ Workflow
``fc3.hdf5`` and ``fc2.hdf5`` files are created by::
% phono3py --pwscf --dim="2 2 2" -c Si.in --sym-fc
% phono3py --qe --dim="2 2 2" -c Si.in --sym-fc
5) Calculate lattice thermal conductivity, e.g., by::
% phono3py --pwscf --dim="2 2 2" -c Si.in --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" \
% phono3py --qe --dim="2 2 2" -c Si.in --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" \
--mesh="11 11 11" --fc3 --fc2 --br