Dear Nick Thank you for the reply. I will change the FC first flag and carry out force constant calculation.
Thanks Radhika On Fri, Oct 9, 2015 at 2:25 PM, Nick Papior <[email protected]> wrote: > 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 >>> >> -- Research fellow, Theoretical and Computational Chemistry Lab, Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-shi, Tokyo,Japan,192-0397 E-mail:[email protected]
