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