Hi,
I am performing a calculation following the EPH_Legacy tutorial available in this link. My material is a Pna2_1 structure, and during the calculation I am using Pseudodojo pseudopotential. In my DFPT calculation there was no negative phonon frequency was present. But, when I completed this calculation there was a whole bunch of frequencies in the negative region.
Firstly, these calculations were in ground state so I don’t really expected any negative frequencies. Here I added the files in case if it helps to understand. What could be the possible reason?
Secondly, while doing these calculations, I chose irreducible qpoints for the calculations following the tutorial. When I took a mesh of qpoint it didn’t really work well, cause during the post-processing it doesn’t find required qpoints and the dynamical matrices. May I get any suggestions how can I improve my input parameters? I prefer this input files rather using AbiPy.
Thanks
I couldn’t manage to upload the eph_legacy_5.abo ‘cause the file size was too big. But if you need any information I can provide them separately.
eph_legacy_5.abi (2.6 KB)
eph_legacy_1.abi (5.5 KB)