ELPH POT GENERATE: Difference between revisions

From VASP Wiki
(Create page)
 
(Add availability notice)
 
Line 3: Line 3:


Description: Calculates the electron-phonon potential from finite atomic displacements.
Description: Calculates the electron-phonon potential from finite atomic displacements.
{{Available|6.5.0}}
----
----



Latest revision as of 14:23, 17 January 2025

ELPH_POT_GENERATE = [logical]
Default: ELPH_POT_GENERATE = False 

Description: Calculates the electron-phonon potential from finite atomic displacements.

Mind: Available as of VASP 6.5.0

The computation of the electron-phonon potential requires atomic displacements in a supercell. In addition to setting ELPH_POT_GENERATE = True, it is necessary to set IBRION = 6 to activate the finite-difference routines.

Mind: We currently do not support all symmetry operations when considering the atomic displacements for ELPH_POT_GENERATE = True. Therefore, more atomic displacements are generated compared to typical finite-difference calculations using IBRION = 6.

The results of this finite-difference calculation are written to the phelel_params.hdf5 file.

Related tags and articles

ELPH_POT_LATTICE, ELPH_POT_FFT_MESH, IBRION, phelel_params.hdf5