Dear S D Wang, Actually, as far as I am aware the d3.x code (part of espresso) calculates D3(q,-q,0), the 3rd-order anharmonic dynamical tensor that couples a zone centre (q=0) phonon to a pair of phonons with equal and opposite momentum (+/- q).
Calculating the phonon lifetime requires an integration over the Brillouin zone. See the Debernardi paper for details: http://prl.aps.org/abstract/PRL/v75/i9/p1819_1 Also see: http://prb.aps.org/abstract/PRB/v76/i5/e054116 http://prb.aps.org/abstract/PRB/v69/i1/e014304 http://prb.aps.org/abstract/PRB/v69/i4/e045205 ? Regards, ?Jonathan Breeze Research Fellow Department of Materials Imperial College London On Fri, 2010-05-14 at 11:57 +0100, shiningstar wrote: > Of course you can. SCF calculations and then phonon calculations > fowlling by Anharmonic calculation. Using the calculated third-order > energy derivative of potential to calculate the phonon lifetime for > Umklapp phonon scattering. Read code please. > > 2010/5/14 shudong wang <sd.wang000 at gmail.com> > Dear all: > Can I get the phonon lifetime with pwscf code? Is anybody have > some advice? > > Thanks in advance! > > S D Wang > > Southeast University,Nanjing,China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
