[QE-users] Empty dynamical matrices files

[Pietro Davide Delugas]

Hello
It is hard to say what happened without a look at the outputs. Could you send the output of the nq=3,3,3 calculations?
One hypothesis that it is better to check is that you first did the calculation with nq =2,2,2 and then the one with nq = 3,3,3 using the same prefix. Because recover is set to true, the program could have been detoured by possibly preexisting status files it read trying to recover data from the previous calculation.

Best regards
Pietro

________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Soham Ghosh <sohamsgh at lbl.gov>
Sent: Wednesday, July 10, 2024 23:54
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Empty dynamical matrices files

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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