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This page gives hints on how to compute phonon bands, density of states, interatomic force constants, sound velocity … with the ABINIT package.


The Fourier transformation of the phonon dynamical matrices generates interatomic force constants in real space, as explained in [Gonze1997a]. Backtransforming to reciprocal space gives the Fourier interpolation of the initial phonon band structure. After such Fourier interpolation, the DOS can be produced (see [Lee1995]), the phonon eigenenergies plotted along lines, the slope of the energy versus cristalline momentum evaluated (to give sound velocity).

The two-phonon sum and difference spectra can also be obtained, see dossum.

For the related computation of temperature-dependent properties, see topic_Temperature.


  • ifcflag Interatomic Force Constants FLAG


  • asr Acoustic Sum Rule
  • atifc AToms for IFC analysis
  • dipdip DIPole-DIPole interaction
  • dossum DOS SUM
  • ndivsm Number of DIVisions for the SMallest segment
  • ngqpt Number of Grids points for Q PoinTs
  • nph1l Number of PHonons in List 1
  • nph2l Number of PHonons in List 2
  • nqpath Number of Q wavevectors defining a PATH
  • prtdos PRinT the phonon Density Of States
  • qpath Q wavevectors defining a PATH
  • qph1l Q for PHonon List 1
  • qph2l PHonon List 2


  • brav BRAVais
  • dos_maxmode Phonon DOS MAX MODE included
  • dosdeltae DOS DELTA in Energy
  • dossmear DOS SMEARing value
  • dostol DOS TOLerance
  • eivec EIgenVECtors
  • enunit ENergy UNITs
  • iatprj_bs Indices of the AToms for the PRoJection of the phonon Band Structure
  • ifcana IFC ANAlysis
  • ifcout IFC OUTput
  • natifc Number of AToms for IFC analysis
  • natprj_bs Number of AToms for PRoJection of the Band Structure
  • ng2qpt Number of Grids points for Q PoinTs (grid 2)
  • nqshft Number of Q SHiFTs
  • nsphere Number of atoms in SPHERe
  • nwchan Number of Widths of CHANnels
  • prt_ifc PRinT the Interatomic Force Constants
  • prtddb PRinT the Derivative DataBase files
  • prtphbands PRinT PHonon BANDS
  • prtsrlr PRinT the Short-Range/Long-Range decomposition of phonon FREQuencies
  • prtvol PRinT VOLume
  • q1shft Q shifts for the grid number 1
  • q2shft Q points SHiFTs for the grids 2
  • rifcsph Radius of the Interatomic Force Constant SPHere
  • symdynmat SYMmetrize the DYNamical MATrix
  • vs_qrad_tolkms Speed of Sound Q-radius, TOLerance KiloMeter/Second


Selected Input Files