I am currently performing a self-consistent field (SCF) calculation in VASP, but unfortunately, the calculation stopped unexpectedly after completing 54 iterations without converging. I would like to know how I can resume the calculation from where it stopped, rather than starting from the beginning.
Hi,
if the calculation is aborted without writing restart information (e.g. the WAVECAR, vaspwave.h5, CHGCAR file, etc), there is no way to salvage the calculation:/
If you know that the calculation will be interrupted, e.g., due to a scheduled outage or limited wall time, you can use a STOPCAR file to intervene beforehand.
If restart files are present you can select different modes of restating. See ICHARG and ISTART.
Does this answer your question?
Marie-Therese