Oh and beware of not overwriting the force-constant matrix file. You may also have to manually fix that one.
-- Kind regards Nick Papior On 9 Oct 2015 07:22, "Nick Papior" <[email protected]> wrote: > I don't know if vibra can handle restarts, but you simply change the > FCfirst flag. > You possibly have to rename the new files. > > -- > > Kind regards Nick Papior > On 9 Oct 2015 05:52, "Radhika Narayanan" <[email protected]> > wrote: > >> Dear all, >> >> Could anyone suggest how to restart a Force Constant calculation in >> Siesta? I have used the following parameters in the FC calculation >> >> MD.FCfirst 1 >> MD.FClast 300 >> UseSaveData true >> >> The calculation stopped at FC step =644, while displacing atom 108 in >> the X-direction. >> >> Thanks >> Radhika >> >
