QijingZheng / VaspBandUnfolding

A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
198 stars 89 forks source link

`save2vesta` did not multiply the cell volume #17

Closed Ionizing closed 2 years ago

Ionizing commented 2 years ago

The save2vesta function borrows the CHGCAR format to visualize the wave function. Values in CHGCAR are multiplied with the cell volume V but save2vesta doesn't follow this rule, and may result in extremely low charge density value in the output file.

https://github.com/QijingZheng/VaspBandUnfolding/blob/03067e52a31cbbafe4d5b23e5480eb63513200e1/vaspwfc.py#L14-L56

I think an operation psi *= pos.cell.volume can solve this issue.