[QE-users] ph.x computes epsilon even if explicitly not requested?

Lorenzo Bastonero lbastone at uni-bremen.de
Wed Nov 27 16:34:29 CET 2024


Dear QE Users and Developers,

I am currently testing QE v7.4 installed via conda (conda-forge channel). It seems that ph.x is computing epsilon infinity (and Born effective charges) when fixed occupations have been used in the PW calculation and even if in the input file one explicitly asks not to do so.

Here a sample of the PH input:
```
&INPUTPH
  tr2_ph=1.0e-16,
  prefix='pwscf',
  verbosity='high',
  epsil=.false.
  zeu=.false.
  zue=.false.
  alpha_mix(1)=0.4
  trans=.true.
  ldisp=.true.
  nq1=2
  nq2=2
  nq3=2
/
```
Is there something obvious I am missing, or is this unexpected?

Best,
Lorenzo

********************************
Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

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