hello Marcel Mohr,
I have one doubt only.......
Ok, if I have say 100 atoms, then total number of lines in *.FC file is 1201.
So in FC.fdf file 49th and the 50th atoms are moving
means MD.FCfirst 49
and MD.FClast 50
but if my cal. stops at 80th atom then, do i have to set
MD.FCfirst 80
and MD.FClast 81
is it correct????
please help me in this regard
Marcel Mohr <[EMAIL PROTECTED]> wrote:
Hello
the result from the FC calculations are written in the systemname.FC .
So for every step (6 for each atom) the FC grows larger by atoms> lines.
You can merge two FC files, but you have to watch for the correct order.
see MD.FCfirst and MD.FClast.
So if your calculation stopped, e.g., at the 5th atom, you
set MD.FCfirst to 5 (dont' forget to copy yoyr old FC), and restart the
calculation. Then you merge the 1st FC file and the 2nd one.
You have to remove the 1st line of the 2nd one, and maybe some of the 6
steps have been written to the 1st FC file, that have to be removed to
then.
So at last, your FC file should have 6 x atoms in cell> + 1 lines.
I hope this was not too confusing.
Regards Marcel
On Fri, 2 Mar 2007, bipul rakshit wrote:
> hello siesta user,
> is it possible to restart the phonon calculations???
>
>
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