Difference between revisions of "Phonopy"

From UFRC
Jump to navigation Jump to search
(Created page with "Category:SoftwareCategory:Chemistry {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|phonopy}} |{{#vardefine:url|http://phonopy.sourceforge.net/}} <!--CONFIGURATION:...")
 
Line 89: Line 89:
 
<!--Turn the Table of Contents and Edit paragraph links ON/OFF-->
 
<!--Turn the Table of Contents and Edit paragraph links ON/OFF-->
 
__NOTOC____NOEDITSECTION__
 
__NOTOC____NOEDITSECTION__
 +
=Validation=
 +
* Validated 4/5/2018

Revision as of 20:22, 5 April 2018

Description

phonopy website  

Phonopy is an open source package of phonon calculations based on the supercell approach.

  • Phonon dispersion relation (band structure)
  • Phonon DOS and partial-DOS
  • Phonon thermal properties, free energy, heat capacity, and entropy
  • Phonon group velocity
  • Thermal expansion and heat capacity at constant pressure within quasi-harmonic approximation (phonopy-qha)
  • Mode Grüneisen parameters (gruneisen)
  • Non-analytical-term correction, LO-TO splitting (Born effective charges and dielectric constant are required.)
  • Animation of normal modes for crystal viewers
  • Characters of irreducible representations of normal modes
  • Crystal symmetry tools
  • Python module (Phonopy can be used in python script.)
  • Graphical plots

Required Modules

Serial

  • phonopy

System Variables

  • HPC_{{#uppercase:phonopy}}_DIR - installation directory





Validation

  • Validated 4/5/2018