how to choose nose mass

Message

destine · #1 Post by **destine** » Mon Jul 09, 2007 2:13 am

the vasp guide say choose the typical phonon frequency,but I don't know what is the typical frequecny,for SODIUM,whether it is the maximum frequency or the center frequency of phonon spectrum , for sodium the maximum frequency of phonon is 4 THz at room temperature ,so what is the best temperature oscillation frequency. another question is if the pressure change ,if we need Chang the nose mass.that is all the problem.

#2 Post by **admin** » Sun Jul 15, 2007 6:55 pm

if you are not sure how to set SMASS, pleae choose 0