[QE-users] Empty dynamical matrices files

Soham Ghosh sohamsgh at lbl.gov
Wed Jul 10 23:54:37 CEST 2024


Hello QE users and experts, 

In my phonon calculations, some of the dynamical files seem to not be written, even though ph.x runs fine and the calculation is complete. The files are created, but are empty. I have tested this with QE-7.3 and QE-7.0. Can you kindly help me with understanding why?

My ph.in is as follows: 

--
&inputph
  prefix   = 'H3S_270_2x2x2',
  fildyn   = 'H3S_270_2x2x2.dyn',
  amass(1) = 32.065,
  amass(2) = 1.00794,
  outdir   = './'
  ldisp    = .true.,
  trans    = .true.,
  fildvscf = 'dvscf',
  nq1=3,
  nq2=3,
  nq3=3,
  tr2_ph   =  1.0d-14
  recover = .true.
 /


For (nq1, nq2, nq3) = (2,2,2) I do get meaningful dynamical matrix files. 

Best, 
Soham Ghosh.
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