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
When should a wavecar file definitely be read.
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pranjal222
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fabien_tran1
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Re: When should a wavecar file definitely be read.
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.
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.