[Pw_forum] Phonons at generic q-point
Benedek, Nicole A
n.benedek at imperial.ac.uk
Tue Nov 4 18:31:55 CET 2008
I have been trying to run a parallel phonon calculation at generic q-point for a SrTiO3 multilayer (16 atoms) using espresso 4.0.3. I run an initial scf calculation with wf_collect=true and then a ph.x calculation with lnscf=true. The calculation always crashes with the following error (full input pasted below):
! ... rest of modes
Representation 47 1 modes - To be done
Representation 48 1 modes - To be done
from openfilq : error # 1
file sto_mag.wfc not found
The wfc files are present and written to the same directory from which the calculation is running and this is not a 'recovered' calculation.
So far I have tried the following tests:
* The examples for Si at http://people.sissa.it/~degironc/QE-Tutorial/ (all run successfully);
* Phonon dispersion and q=0 calculations for bulk SrTiO3 (all run successfully);
* Phonon calculation at M for bulk SrTiO3, with lnscf=true (run successfully);
* Phonon calculation at q=0 for SrTiO3 multilayer (run successfully).
I also noticed the message 'Found additional translation' printed at the top of the output. I had a look through the source code (sgam_at.f90 and sgam_at_mag.f90), so I know this message is printed if the identity is found to have fractional translations. I found one previous post about this message in the archive (http://tinyurl.com/5k926j) but it seemed to concern how parallel jobs were re-started before the wf_collect keyword existed (I run all my calculations with wf_collect=true and my phonon calculation uses the same number of processors as the initial scf run). Is this message the source of my problems or is there something else going on? Any hints would be appreciated.
Department of Materials
Imperial College London
! INPUT FILE FOR PHONON CALC
Phonons of SrTiO3 multilayer at X
0.0 0.5 0.0 ! X point in BZ for orthorhombic primitive systems
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