FDEchecks in the current directory for previous FDE calculations. If these are present, then the FDE calculation will be restarted from the last iteration found. The directories
ISOLATED_SUBSYSTEM_Bwill be overwritten by the converged calculations from previous run. The energy and the orbital from the isolated systems are saved in the current directory in the files:
Note that a restart is possible only if the same subsystem definition and the same basis set are used
(e.g. the same
-p flag and the
Other flags, e.g. kinetic and xc-functionals and convergence paramters, can be instead modified.
As all the options are saved in the
fde.input file, to restart a FDE calculation the
FDE script can be inkoved without any parameters.
To force a calculation from scratch use:
FDE -p 3 --scratch