Difference between revisions of "Phonopy"
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Moskalenko (talk | contribs) (Created page with "Category:SoftwareCategory:Chemistry {|<!--CONFIGURATION: REQUIRED--> |{{#vardefine:app|phonopy}} |{{#vardefine:url|http://phonopy.sourceforge.net/}} <!--CONFIGURATION:...") |
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Revision as of 20:22, 5 April 2018
Description
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
