Phonon calculations

babak · Post by **babak** » Thu May 26, 2011 1:32 am

Hi all,

I am trying to calculate phonon dispersion for SiC. Before I go through the details I should mention that I have tried the example in the tutorial for AlAs and it worked.
I have followed the tutorial (response function 2). Everything went smoothly for SiC, except step6 where the .eps file is created.

I used the following

band2eps < trf2_6.files > trf2_6.log

it creates a corrupted .eps file. Basically, in some of the lines I see something like

9596 **** l gs
0.000 0.000 0.000 srgb s gr
n 9500 **** m
9596 **** l gs
0.000 0.000 0.000 srgb s gr

The numbers have been replaced by **** !!!
Looking at trf2_5.out_B2EPS.displ , trf2_5.out_B2EPS.freq
they seem fine and I don't see any problem there.

I would be very grateful if you could point me to a way around it.

Best
Babak