On May 6, 2012, at 8:19 AM, bhabya sahoo wrote: > i want to find the dispersion curve at 300k how can be done
dispersion of what: electronic bands, or phonon bands? I would be surprised if 300 K made any difference in any electronic bands. Kohn anomalies in phonon dispersions may instead depend sensitively on temperature > because i have seen some paper related the value of electronic tempe. by > using fermi dirac smearing > is it possible in quantum espresso > how can this be done? I think that you can specify "fermi-dirac" as a value for "smearing" variable > is there any physics of electronic temp and smearing value > this is beacause many unstable phonon modes become stable by incrising > smearing value > what should be the calibaration of temp. and smearing in espresso look for "kohn anomaly" in the index of any good text in solid-state physics, study the relevant chapter, and revert to us if you need any further assistance. SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120506/8f2de6ab/attachment.htm
