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

[Lorenzo Paulatto]

On 27/11/2024 16:34, Lorenzo Bastonero wrote:
> 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.

It is indeed the case, if you use ldisp=.true., Can be fixed easily, but 
beware of side effects.


>
> 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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-- 
Dr. Lorenzo Paulatto
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