scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Commit files that were forgotten to be committed.

This commit is contained in:
Atsushi Togo 2020-01-11 12:57:44 +09:00
parent aa8efa3277
commit fd5638ada6
4 changed files with 14 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
doc/auxiliary-tools.rst
View File

@ -102,13 +102,13 @@ See :ref:`pa_option`.
Unit cell filename is specified with this option, e.g., ``-c
POSCAR-unitcell``.
``--pwscf``
^^^^^^^^^^^^
``--qe``
^^^^^^^^
Let ``phono3py-kaccum`` read a Pwscf unit cell file with ``-c``
Let ``phono3py-kaccum`` read a QE (pw) unit cell file with ``-c``
option, for example::
phono3py-kaccum --pwscf --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c Si.in kappa-m191919.hdf5
phono3py-kaccum --qe --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" -c Si.in kappa-m191919.hdf5
.. |ipwscf| image:: Si-kaccum-pwscf.png
:width: 25%
@ -118,12 +118,12 @@ option, for example::
``--crystal``
^^^^^^^^^^^^^
Analogous to ``--pwscf``, but to be used with the CRYSTAL interface.
Analogous to ``--qe``, but to be used with the CRYSTAL interface.
``--turbomole``
^^^^^^^^^^^^^^^
Analogous to ``--pwscf``, but to be used with the TURBOMOLE interface
Analogous to ``--qe``, but to be used with the TURBOMOLE interface
``--temperature``
^^^^^^^^^^^^^^^^^^

4
doc/command-options.rst
View File

@ -60,8 +60,8 @@ Calculator interface
``--qe`` (``CALCULATOR = QE``): Quantum espresso interface
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Using this option, PWSCF interface is invoked.
See the detail at :ref:`pwscf_interface`.
Using this option, QE (pw) interface is invoked.
See the detail at :ref:`qe_interface`.
``--crystal`` (``CALCULATOR = CRYSTAL``): CRYSTAL interface
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

4
doc/index.rst
View File

@ -31,7 +31,7 @@ written as:
- Thermal conductivity calculations are highly efficiently
distributed over nodes (see :ref:`workload_distribution`).
- User interfaces for :ref:`VASP <vasp_interface>`,
:ref:`QE <pwscf_interface>`, :ref:`CRYSTAL <crystal_interface>`,
:ref:`QE (pw) <qe_interface>`, :ref:`CRYSTAL <crystal_interface>`,
:ref:`TURBOMOLE <turbomole_interface>`, and Abinit
are built in (see :ref:`calculator_interfaces`).
- API is prepared to operate from Python script (`example
@ -59,7 +59,7 @@ Documentation
install
examples
Interfaces to calculators (VASP, pwscf, CRYSTAL, Abinit, TURBOMOLE) <interfaces>
Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE) <interfaces>
command-options
output-files
hdf5_howto

8
doc/interfaces.rst
View File

@ -13,7 +13,7 @@ interfaces, each special option has to be specified, e.g. ``--qe``,
:maxdepth: 1
vasp
pwscf
qe
crystal
turbomole
@ -23,8 +23,8 @@ Calculator specific behaviors
Physical unit
^^^^^^^^^^^^^^
The interfaces for VASP, Pwscf, CRYSTAL, Abinit, and TURBOMOLE are built in to
the phono3py command.
The interfaces for VASP, QE (pw), CRYSTAL, Abinit, and TURBOMOLE are
built in to the phono3py command.
For each calculator, each physical unit system is used. The physical
unit systems used for the calculators are summarized below.
@ -34,7 +34,7 @@ unit systems used for the calculators are summarized below.
| unit-cell FORCES_FC3 disp_fc3.yaml
-----------------------------------------------
VASP | Angstrom eV/Angstrom Angstrom
QE | au (bohr) Ry/au au
QE (pw) | au (bohr) Ry/au au
CRYSTAL | Angstrom eV/Angstrom Angstrom
Abinit | au (bohr) eV/Angstrom au
TURBOMOLE | au (bohr) hartree/au au