Hello Bipul
On Sat, 6 Oct 2007, bipul rakshit wrote:
hello Marcel,
I have only one doubt in the above thing. If consider i have 54 atoms in a
system. So in FC.fdf file its written
MD.FCfirst 27
MD.FClast 28
So the file.FC file contains 649 lines......
Yes
consider my calculation stops at 577 lines, means at 48th atom. So what i have
to write in MD.FCfirst and MD.FClast....,,,, is it
Then the calculation for the 28th (!) atom went wrong. the 48th atom was
never moved.
what you can do is copy the first 6*54+1 lines and add to that file,
the force constants you obtain for the calculation with
MD.FCfirst 28
MD.FClast 28
(i.e. again 324 lines)
then you have again 649 lines in your FC file, as you would have, if the
calculation would have finished.
There should be a post in the last 2 years, that explains the structure of
the FC file.
MD.FCfirst 48
MD.FClast 49
or what.....
and also in the file-siesta.fdf I have to use the flag,
UseSaveData .true.
no, don't use this.
and restart the calculation????
yes, but remember to rename the FC file beforehand
please answer these queries.....
this should be helpful for me.....
thanks
Cheers
Marcel
