Ravishankar Sundararaman

Hi Yqwang, I'll answer the pieces I can, and for the reaction modeling details, reach out to the authors of the papers you posted (Nick, Hai). A. At fixed potential,...

Please see the script within http://jdftx.org/EphMatrixElements.html that computes the Eliashberg spectral function on teh route to compute resistivity. In particular see this section of code from the penultimate block: ```...

No, something like this (omitting the unmodified block of code in the middle, showing with ...): ``` F = np.zeros((nModes, len(omegaPhMid))) # spectral function for each phonon mode print('Sampling transport...

Hmm, I can't believe they changed the API again! Could you please post the version of libxc you encountered this with, and the error message you get in jdftx compilation....

Looking at this again, the comment in `xc.h` refers to cam_alpha and cam_beta, and does not specify how the renamed variables connect to cam_alpha and cam_beta. As mentioned earlier, I'm...

For the nonlocal vdW functionals like vdw-DF, an implementation of the nonlocal piece is needed. LibXC does not handle this; only handling the corresponding semilocal parts for say rvv10. Libvdwxc...

This issue is now redundant given the several subsequent threads fixing compilation with nvhpc.

Hi lyy, The simple and maybe unfortunate answer for you is that we don't support fixed-potential MD simulations in the sense that you're expecting. In fact, unless you include an...

Yes, you can use ASE with JDFTx as a calculator, and it should support whatever modes ASE has. See https://pubs.rsc.org/en/content/articlelanding/2023/ta/d3ta01411h for a review of the fixed-potential MD methods. The issue...