My Community

Hello,

I am encountering an issue when using the LAECHG tag for Bader analysis. Occasionally, the AECCAR2 file is written with binary headings that my code is unable to parse. Initially, I assumed this could be due to the VASP version, but today I observed that for the same calculation with a different POSCAR, I obtained AECCAR2 files with and without binary headings. Could you please explain what might have caused this and provide guidance on how to avoid it if it is an implementation feature in VASP?

I have attempted this with versions 6.3.2 and 6.4.0, both compiled with GPU support. If necessary, I can upload my input files.

Best regards,
Xiliang

Hi,

Thanks for bringing up this topic. I will look into it. Could you please upload a small reproducer, i.e., the input and main output files for calculations with and without binary headings?

Marie-Therese

Hello,

I am sorry I forgot this before. I have now attached the input files and POSCAR files for your reference. Both calculations share the same INCAR, KPOINTS, POTCAR, and job submission scripts but lead to different AECCAR2 files. If you require any further information, please do not hesitate to ask.

I greatly appreciate your assistance in advance, and I sincerely apologize for any delay in my previous response.

Best regards,
Xiliang

Hello,

I'm reaching out regarding the issue I reported earlier and the files I provided. Could you kindly update me on whether there has been progress towards resolving the current problem? Your assistance is greatly appreciated.

Thank you in advance for your attention.

Best regards,
Xiliang