[Pw_forum] graphene phonon dispersion problem
Mikiyas Tsegaye
mastermik at gmail.com
Tue Jul 28 15:26:29 CEST 2009
Dear all,
I get the following message after running a phonon dispersion
calculation for graphite.
****************************************************************************************************
message from matdyn routine
Z* not found in file graphite.fc, TO-LO splitting at q=0 will be absent
A direction for q was not specified: TO-LO splitting will be absent
*************************************************************************
I thought the solution would be to include epsil = .true. in the ph
input file, but that makes the calculation crash at that step. Also,
I'm not quite sure what it means by "direction of q not specified". my
q inputs in the matdyn.in file look fine (gamma-K-M-gamma) and they
actually do produce a dispersion plot, but it has more branches than
are physically allowed, and they are quite jagged.
I would appreciate some help. thanks in advance.
- Mikiyas Tsegaye
University of Virginia, Dept of ECE
Carlottesville, VA, USA
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