hello sir,
yes i able to understand properly...
thanks for the help. It helps me a lot.....
thanks
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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