Hello Lydia, Please check the attachment for a response I've got from Andrei P. regarding the structure of the *.FC file.
On Fri, 12 Dec 2008, Lydia Nemec wrote:
... restart function. I don't know how many atoms will siesta move? ...
All of them, back and forth, unless you tell which. Have a look at the manual. This allows you to continue FC runs.
... It seems to me that SIESTA completly forgets about the symmetries of the ...
Correct, SIESTA is not meant for using symmetries. They're unimportant within its context.
... of the block. Can it be that I just need to to Calculate the six atoms of the middle unitcell, one after another and assemble the resulting FC-Files into one FC-File and Vibra will do the rest for me? ...
No, if you do that, phonons of wavelength longer than your 6 atoms cell will be lost (and even the remaining ones probably poorly evaluated)
... Can I use order N solution method with Phonon (FC and Vibra) calculation? I think the orderN algorythm just calculates the gamma point, if it is so, wouldn't it be useless for an Phononcalculation as I will need a good k-grid for reasonable results? ...
You're confusing phonon k's with electron k's. So no, it wouldn't be useless. Regards, Roberto
