Dear Stefaan Sir, Thank you very much for clearing all of my doubts....Thank you very much Sir.
with best regards, Shamik Chakrabarti On Thu, May 6, 2010 at 4:34 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > > But is your reply indicating that....... > >> >> the excited states *may be* those states having higher energy....but it is >> *not sure* that whether the states having higher energy will be the excited >> states of the system??......Please assure me that this is the meaning of >> your reply........... >> > > Yes. > > > but if this is the meaning then another question is that may it be >> happened that some converged solutions of the system actually never be found >> in reality??... >> > > Sure. You examined only ferromagnetic, antiferromagnetic and 'non-magnetic' > states. But for sure there are many more magnetic configurations for which > you can get a converged solution. And the same holds also for the structural > degrees of freedom: you will find converged solutions for your solid in e.g. > bcc, fcc, ... crystal structures. No way to find all these many situations > if you increase the temperature. > > > if this is true then the question is why? >> > > Many possible reasons: > > * all calculated information is at 0 K. Phonons and all kinds of electronic > excitations will enter the game at temperatures above 0 K, and these might > alter the picture. > * something else might have happened before (e.g. a structural phase > transition occurs before you reach the point where a magnetic phase > transition in the original material would have occurred) > * some solutions correspond to saddlepoints, and will spontaneously evolve > to another solution > * your material might be molten before you reach the energy corresponding > to a particular case > *... > > > Stefaan > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100506/c83fab3f/attachment.htm>