My Community

hi
As you all know the WAVECAR / CHG and CHGCAR files are of huge size.
Some times due to shortage of space we need to cleanup or remove unnecessary files in computations. I guess for some computations like charge density display calculations, we need to keep CHGCAR files.
my question is how much is it necessary to retain WAVECAR files after PBE band is computed and the band structure file/data is retrieved from OUTCAR file?
can anyone help me on this? and also suggest on retention needs of CHGCAR and CHG files after we retrieved the data after calculations.

Regards

This truly depends on what project you're working on, and whether you expect to be able to access the same computing resources easily in the future.

if the computational cost is low, say, the calculation can be reproduced within a few hours in a single node, then it would perhaps be okay to keep only the initial input files (incar, poscar, potcar, kpoints) as you can basically repeat the calculation if you need to.

If your calculation is on large systems that can take weeks to complete, then it makes sense to keep the wavecar, vasprun.xml, chgcar, chg, etc which would help you to post-process your computed data faster instead of having to rerun the calculation.

it really depends on your situation, so you have to decide by yourself after considering how much resources you do have now and in the future.

Thank you. I understand.
Regards