Dear GULP developers,
Is it possible to use anharmonic force constants calculated with ALAMODE to perform structure optimizations with GULP for different pressures and temperatures, on the self-consistent phonon approach?
Dear Ricardo,
I’m afraid the short answer is “no”. GULP can perform quasi-harmonic free energy minimisation to compute pressure and temperature dependence, but not for self-consistent phonons. There isn’t an easy way to input anharmonic force constants either, since capturing these in a way that is geometry-dependent as a spline interpolation would take a bit of work. If you can extract first derivatives of the self-consistent phonon free energy then potentially these could be passed to GULP for optimisation, but I don’t know if any code can provide these analytically. Sorry that the answer isn’t more optimistic, but I think what you’re looking for would be at the cutting edge of the field & would require development work. Regards, Julian
Alright, thanks for the feedback!