mirror of https://github.com/phonopy/phonopy.git
Update document
This commit is contained in:
parent
65826e5c3d
commit
d05a8317d8
|
@ -2,14 +2,18 @@ digraph phonopy {
|
|||
graph [bgcolor=transparent];
|
||||
"Phonopy pre-process" [shape = box, style = filled];
|
||||
"Phonopy post-process" [shape = box, style = filled];
|
||||
"Force calc." [shape = diamond];
|
||||
"Force-constant calc." [shape = diamond];
|
||||
"Force calc." [shape = octagon];
|
||||
"Force-constant calc." [shape = octagon];
|
||||
"Band structure" [shape = box];
|
||||
"Mesh sampling" [shape = box];
|
||||
"Animation" [shape = box];
|
||||
"Atomic modulations" [shape = box];
|
||||
"Thermal properties" [shape = box];
|
||||
"DOS" [shape = box];
|
||||
"PDOS" [shape = box];
|
||||
"Mean square displacement" [shape = box];
|
||||
"Arbitrary q-point" [shape = box];
|
||||
"Irreducible reps." [shape = box];
|
||||
"Dynamic structure factor" [shape = box];
|
||||
|
||||
"unit cell" -> "Phonopy pre-process";
|
||||
"supercell size" -> "Phonopy pre-process";
|
||||
|
@ -23,14 +27,21 @@ digraph phonopy {
|
|||
|
||||
"unit cell" -> "Phonopy post-process";
|
||||
"supercell size" -> "Phonopy post-process";
|
||||
"force constants" -> "Phonopy post-process";
|
||||
"primitive cell size" -> "Phonopy post-process";
|
||||
"Non-analytical term\ncorrection parameters\n(optional)" -> "Phonopy post-process";
|
||||
"force constants" -> "Phonopy post-process";
|
||||
|
||||
"Phonopy post-process" -> "Band structure";
|
||||
"Phonopy post-process" -> "Mesh sampling";
|
||||
"Phonopy post-process" -> "Animation" [label = "with eigenvectors"];
|
||||
"Phonopy post-process" -> "Arbitrary q-point";
|
||||
|
||||
"Mesh sampling" -> "DOS";
|
||||
"Mesh sampling" -> "PDOS" [label = "with eigenvectors"];
|
||||
"Mesh sampling" -> "PDOS";
|
||||
"Mesh sampling" -> "Thermal properties";
|
||||
"Mesh sampling" -> "Mean square displacement";
|
||||
|
||||
"Mean square displacement" -> "Dynamic structure factor";
|
||||
"Arbitrary q-point" -> "Dynamic structure factor";
|
||||
"Arbitrary q-point" -> "Atomic modulations";
|
||||
"Arbitrary q-point" -> "Irreducible reps.";
|
||||
}
|
||||
|
|
|
@ -38,11 +38,12 @@ The following features of phonopy are highlighted:
|
|||
- :ref:`Phonon group velocity <group_velocity>`
|
||||
- :ref:`Thermal ellipsoids <thermal_displacement_matrices_tag>` / :ref:`Mean square displacements <thermal_displacements_tag>`
|
||||
- :ref:`Irreducible representations of normal modes <irreducible_representation_related_tags>`
|
||||
- :ref:`Quasi-harmonic approximation <phonopy_qha>`: Thermal expansion, heat
|
||||
capacity at constant pressure (Cp),
|
||||
- :ref:`Mode Grüneisen parameters <phonopy_gruneisen>`
|
||||
- :ref:`Dynamic structure factor for INS and IXS <dynamic_structure_factor>`
|
||||
- :ref:`Non-analytical-term correction <nac_tag>`: LO-TO splitting
|
||||
(:ref:`Born effective charges and dielectric constant are required. <born_file>`)
|
||||
- :ref:`Mode Grüneisen parameters <phonopy_gruneisen>`
|
||||
- :ref:`Quasi-harmonic approximation <phonopy_qha>`: Thermal expansion, heat
|
||||
capacity at constant pressure (Cp),
|
||||
- :ref:`Interfaces to calculators <calculator_interfaces>`:
|
||||
:ref:`VASP <tutorial>`,
|
||||
:ref:`VASP DFPT <vasp_dfpt_interface>`,
|
||||
|
@ -77,9 +78,9 @@ Documentation
|
|||
output-files
|
||||
setting-tags
|
||||
command-options
|
||||
qha
|
||||
Mode Grüneisen parameters <gruneisen>
|
||||
dynamic-structure-factor
|
||||
Mode Grüneisen parameters <gruneisen>
|
||||
qha
|
||||
interfaces
|
||||
auxiliary-tools
|
||||
external-tools
|
||||
|
|
|
@ -3,11 +3,14 @@
|
|||
Work flow
|
||||
==========
|
||||
|
||||
Phonon calculations at constant volume
|
||||
--------------------------------------
|
||||
|
||||
Work flow of phonopy is shown schematically. There are two ways to
|
||||
calculate, (1) atomic forces from finite displacements and (2) given
|
||||
force constants. You can choose one of them. Forces on atoms or force
|
||||
constants are calculated by your favorite calculator (shown by the
|
||||
diamonds in the work flow). The boxes are jobs being done by phonopy,
|
||||
octagons in the work flow). The boxes are jobs being done by phonopy,
|
||||
and the circles are input and intermediate output data structures.
|
||||
|
||||
.. figure:: procedure.png
|
||||
|
@ -16,3 +19,13 @@ and the circles are input and intermediate output data structures.
|
|||
|
||||
Work flow of phonon calculation
|
||||
|
||||
Combinations of phonon calculations at different volumes
|
||||
---------------------------------------------------------
|
||||
|
||||
Mode Grüneisen parameters can be calculated from two or three phonon
|
||||
calculation results obtained at slightly different volume points. See
|
||||
the details at :ref:`phonopy_gruneisen`.
|
||||
|
||||
With more volume points and fitting the thermal properties, thermal
|
||||
properties at constant pressure are obtained under the (so-called)
|
||||
quasi-harmonic approximation. See more details at :ref:`phonopy_qha`.
|
||||
|
|
Loading…
Reference in New Issue