My Community

Dear All,

I am using a supercell 3x3x3 to do DFT simulation using VASP. Being a supercell, the initiation of a wavecar file takes a lot of time.

Once a simulation is complete, I usually create some vacancies by removing some atoms and then rerun the simulation.

I am confused as when I rerun the simulation with the new POSCAR (similar to the 1st run but with some less atoms), can I start by reading the old wavecar file? Asking because if I can read the old wavecar file, I will save significant time.

I am confused and thus requesting your kind guidance in this matter.

Thank you.
Regards,
Pranjal

HI,

No, this is absolutely not possible to use a WAVECAR file generated from a previous calculation on a cell with a different number of atoms. A WAVECAR file can be used only if the cells of the old and new calculations have the same numbers and types of atoms, and if the geometries are reasonably similar.