Error: Non-Analytical Term Correction (NAC) for Polar Materials

[nickwangplus1s]

Dear,
I tried a nac calculated for In2O3 system, containing 40 atoms. When I used "amset phonon-frequency -o2 OUTCAR" to extracted POP frequency, "ValueError: cannot reshape array of size 120 into shape (3,3)" occurs. I found in phonon_frequency.py file, the eigenvectors calculated by VASP will be truned into a 33 matrix. However, in In2O3 system, the eigenvectors for a single q point will be a 1120 vectors, so it cannot be turned to be 3*3 matrixs. It confused me, I hope I will get help from you. The OUTCAR, INCAR, POSCAR are attached.

OUTCAR.txt
INCAR.txt
POSCAR.txt

[kavanase]

I am also running into this issue. I wonder if it was due to a format change in later VASP versions? I'm using VASP 6.4.3.
Or maybe something else.

[kavanase]

Confirmed I have the same issue with VASP versions 6.4.1, 6.4.3 and 6.5.0. Don't have access to a 6.3.2 version right now to check it.

[kavanase]

Managed to get my hands on a VASP 6.3.2 version; confirmed it has the same issue, so not a version problem. For some reason the format isn't recognised? As with @nickwangplus1s , the eigenvector lengths I have are Nx3 length, so they fail to convert to 3x3 matrices

[kavanase]

Installing from main fixes the issue, was fixed in #958 (but wasn't caught with a repo search I did).

[yuan-gist]

I am running into this issue as well, with VASP 6.4.3-GPU and the latest main branch of amset. @kavanase did you figure out a solution?

[kavanase]

@yuan-gist the latest main worked for me, it seemed that #958 fixed the issue that I was having

[yuan-gist]

Thanks! @kavanase . This fixed the issue