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......
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
MD.FCfirst 48
MD.FClast 49
or what.....
and also in the file-siesta.fdf I have to use the flag,
UseSaveData .true.
and restart the calculation????
please answer these queries.....
this should be helpful for me.....
thanks
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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 <number of
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<number of atoms moved> <number of
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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