Computing the phonon dispersion and DOS: Difference between revisions

Revision as of 11:08, 9 February 2024

After computing the force constants using the finite differences or density functional perturbation theory approaches, it is possible to compute the phonon dispersion using the primitive cell as well as the phonon density of states.

Phonon dispersion: Step-by-step instructions

Step 1: Compute the force constants.

There are two possible approaches for computing the force constants and then building the dynamical matrix:

Using finite differences with (IBRION=5, 6)
Using density functional perturbation theory with (IBRION=7, 8).

Step 2: Provide a q-points along a high-symmetry path.

Create a QPOINTS file containing a q-points path at which the phonon dispersion will be computed.

Step 3: Compute the phonon dispersion.

To plot the phonon dispersion, the tag LPHON_DISPERSION=.TRUE. must be set in the INCAR file. The amount of information written to the OUTCAR file can be tuned using the (PHON_NWRITE tag).

Phonon density of states: Step-by-step instructions

Step 1: Compute the force constants.

Same as above.

Step 2: Specify a uniform q-point mesh.

Create a QPOINTS file that specifies a sufficiently dense, uniform q-point mesh.

Step 3: Compute the density of states.

Set LPHON_DISPERSION=.TRUE. in the INCAR file. The density of states is computed between $[\omega _{\text{min}}-5\sigma ,\omega _{\text{max}}+5\sigma ]$ with $\omega _{\text{min}}$ and $\omega _{\text{max}}$ the lowest and highest phonon frequency and $\sigma$ the broadening (PHON_SIGMA).

The number of energy points in this energy range is specified by the PHON_NEDOS tag. To use a Gaussian-smearing method for the computation of the DOS set PHON_DOS=1 to use the tetrahedron method set PHON_DOS=2.

Polar Materials

If the material is polar, i.e., two or more atoms in the unit cell carry non-zero Born effective charge tensors, the long-range dipole-dipole interaction has to be treated by Ewald summation. This is achieved by setting LPHON_POLAR=.TRUE., supplying the static dielectric tensor (PHON_DIELECTRIC) and the Born-effective charges (PHON_BORN_CHARGES). The values for these have to be obtained from a separate VASP calculation in the unit cell setting the LEPSILON or LCALCEPS INCAR tags. Additionally, the user might specify a reciprocal space cutoff radius (PHON_G_CUTOFF) for the Ewald summation.

@@ Line 15: / Line 15: @@
 To plot the phonon dispersion, the tag {{TAG|LPHON_DISPERSION}}=.TRUE. must be set in the {{FILE|INCAR}} file.
-If the material is polar, i.e., two or more atoms in the unit cell carry nonzero Born effective charge tensors, the long-range dipole-dipole interaction has to be treated by [[Phonons:_Theory#Long-range_interatomic_force_constants_.28LO-TO_splitting.29|Ewald summation]].
-This is achieved by setting {{TAG|LPHON_POLAR}}=.TRUE., supplying the static dielectric tensor ({{TAG|PHON_DIELECTRIC}}) and the Born-effective charges ({{TAG|PHON_BORN_CHARGES}}).
-The values for these have to be obtained from a separate VASP run setting the {{TAG|LEPSILON}} or {{TAG|LCALCEPS}} INCAR tags.
-Additionally, the user might specify a reciprocal space cutoff radius ({{TAG|PHON_G_CUTOFF}}) for the Ewald summation.
 The amount of information written to the {{FILE | OUTCAR}} file can be tuned using the ({{TAG|PHON_NWRITE}} tag).
@@ Line 41: / Line 35: @@
 The number of energy points in this energy range is specified by the {{TAG|PHON_NEDOS}} tag. To use a Gaussian-smearing method for the computation of the DOS set {{TAG|PHON_DOS}}=1 to use the tetrahedron method set {{TAG|PHON_DOS}}=2.
+== Polar Materials ==
+If the material is polar, i.e., two or more atoms in the unit cell carry non-zero Born effective charge tensors, the long-range dipole-dipole interaction has to be treated by [[Phonons:_Theory#Long-range_interatomic_force_constants_.28LO-TO_splitting.29|Ewald summation]].
+This is achieved by setting {{TAG|LPHON_POLAR}}=.TRUE., supplying the static dielectric tensor ({{TAG|PHON_DIELECTRIC}}) and the Born-effective charges ({{TAG|PHON_BORN_CHARGES}}).
+The values for these have to be obtained from a separate VASP calculation in the unit cell setting the {{TAG|LEPSILON}} or {{TAG|LCALCEPS}} INCAR tags.
+Additionally, the user might specify a reciprocal space cutoff radius ({{TAG|PHON_G_CUTOFF}}) for the Ewald summation.
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