Dear Giannozzi, As you can see in the reply I sent to Eyvaz (see below), I specified ASR = 'simple' in my matdyn input file. I also specify the same thing in my q2r.x input file. But for some reason, this is not happening. I tried a separate single point calculation just for gamma, and then ran dynmat.x with ASR = simple, and the acoustic frequencies did go to 0. So, does this mean that matdyn.x is not enforcing the sum rule appropriately?
As I have said, the same type of code has worked beautifully with Si, Ge, and diamond so far. I don't know what the hiccup is with my graphene runs. thank you > On Aug 20, 2009, at 21:03 , Mikiyas Tsegaye wrote: > >> For examples, the acoustic modes don't go to zero at the gamma point > > you need to enforce acoustic sum rule > >> and the acoustic and optical branches don't touch at the K-point > > they do. Some time ago I heard a similar claim. I verified that they > touch at K. > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > Dear Eyvaz, > > My q-path is the following: (from matdyn.in input file) > ----------------------------------- > &input > asr='simple', > amass(1)= 12.01, > flfrc='graphene.fc', > flfrq='graphene.freq', > / > 14 > 0.0 0.0 0.0 0.0 > 0.0 0.1 0.0 0.0 > 0.0 0.2 0.0 0.0 > 0.0 0.3 0.0 0.0 > 0.0 0.4 0.0 0.0 > 0.0 0.5 0.0 0.0 > 0.1 0.1 0.0 0.0 > 0.2 0.2 0.0 0.0 > 0.3 0.3 0.0 0.0 > 0.33 0.33 0.0 0.0 > 0.3 0.3 0.0 0.0 > 0.2 0.2 0.0 0.0 > 0.1 0.1 0.0 0.0 > 0.0 0.0 0.0 0.0 > > ------------------------------------
