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.
terminated SCF calculations
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marie-therese.huebsch
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Re: terminated SCF calculations
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