[Pw_forum] q2r not reading matdyn

[A. Jain]

Hi all,

I've successfully ran a phonon calculation on a 118 atom 
ruthenium-crystal system with P-1 symmetry over a 2x2x2 q-mesh. This 
results in 8 q-points. Due to the size of the system I followed the 
GRID_example layout, where each q-point was calculated independently 
using start_q and last_q. My ultimate aim is to obtain dispersion info 
and so I then tried to obtain IFCs using q2r.x. However it would read 
matdyn0 and matdyn1 without any issues but then stopped at matdyn2 
saying: BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES. The last 
few lines of the output are given below:

   na=          116
    0.01348   0.03651  -0.04974
    0.01943   0.02164  -0.18305
   -0.11583  -0.07468  -0.01909
   na=          117
   -0.08861  -0.09534   0.08548
    0.00377   0.05060  -0.05621
    0.04123   0.00009   0.12778
   na=          118
   -0.08861  -0.09534   0.08548
    0.00377   0.05060  -0.05621
    0.04123   0.00009   0.12778
   nqs=            1
  q=   0.00000000  0.00000000  0.00000000
   reading force constants from file matdyn2

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 26334 RUNNING AT cc061.cooley
=   EXIT CODE: 59
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================


Here is my input file for q2r.x:

  &input
    fildyn='matdyn',
    zasr='no',
    flfrc='dark_222.fc'
  /


I have attempted the GRID_example using my 5.3.0 version of QE and it 
ran successfully without any issues. I'm still not vastly experienced 
with QE so I'm hoping this is an issue that others may have faced 
before. I initially thought my matdyn2 file may be corrupted and had a 
look but did not really see anything out of the ordinary. Please let me 
know if you all feel there are any changes I can make or if there is 
anymore information you may require.

Apoorv Jain
Department of Chemical Engineering and Biotechnology
University of Cambridge