McStasMcXtrace / iFit

a simple library to analyze data (with McCode and Phonons/DFT hooks). :warning: this project has been moved to https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop
http://ifit.mccode.org
Other
5 stars 5 forks source link

Phonons: look if we can use Hessian from DFT #143

Closed farhi closed 6 years ago

farhi commented 6 years ago

VASP:

however it looks like the displacements are done still, but internally which saves the generation of the wavefunctions.

farhi commented 6 years ago

The Density-Functional Perturbation Theory (DFPT) does not bring better performences, except for saving the time to generate wavefunctions. So, as it highly depends on the code used, we prefer to rely on ASE/PhonoPy to handle this exactly the same way in a generic implementation.

farhi commented 6 years ago

Concerning QE documentation: